Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515595/Gau-19845.inp" -scrdir="/scratch/webmo-13362/515595/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19846. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- C8H7O2(-1) ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 4 A8 3 D7 0 O 10 B10 5 A9 4 D8 0 O 10 B11 5 A10 4 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51336 B2 1.404 B3 1.39432 B4 1.40081 B5 1.39777 B6 1.40103 B7 1.09123 B8 1.08673 B9 1.55547 B10 1.2569 B11 1.25639 B12 1.08677 B13 1.09159 B14 1.12964 B15 1.13654 B16 1.13657 A1 120.90489 A2 120.94029 A3 121.16282 A4 117.93242 A5 117.84447 A6 119.02683 A7 121.92422 A8 120.98593 A9 114.99111 A10 115.01339 A11 116.88837 A12 119.91153 A13 110.38984 A14 111.62416 A15 111.14203 D1 178.43894 D2 0.48593 D3 -0.24461 D4 -0.47031 D5 -179.53399 D6 -179.83127 D7 179.73993 D8 0.02879 D9 -179.80192 D10 -179.63642 D11 -179.86225 D12 164.88538 D13 -75.34441 D14 44.37359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 estimate D2E/DX2 ! ! R2 R(1,15) 1.1296 estimate D2E/DX2 ! ! R3 R(1,16) 1.1365 estimate D2E/DX2 ! ! R4 R(1,17) 1.1366 estimate D2E/DX2 ! ! R5 R(2,3) 1.404 estimate D2E/DX2 ! ! R6 R(2,7) 1.401 estimate D2E/DX2 ! ! R7 R(3,4) 1.3943 estimate D2E/DX2 ! ! R8 R(3,14) 1.0916 estimate D2E/DX2 ! ! R9 R(4,5) 1.4008 estimate D2E/DX2 ! ! R10 R(4,13) 1.0868 estimate D2E/DX2 ! ! R11 R(5,6) 1.3978 estimate D2E/DX2 ! ! R12 R(5,10) 1.5555 estimate D2E/DX2 ! ! R13 R(6,7) 1.3971 estimate D2E/DX2 ! ! R14 R(6,9) 1.0867 estimate D2E/DX2 ! ! R15 R(7,8) 1.0912 estimate D2E/DX2 ! ! R16 R(10,11) 1.2569 estimate D2E/DX2 ! ! R17 R(10,12) 1.2564 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.3898 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.6242 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.142 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.7139 estimate D2E/DX2 ! ! A5 A(15,1,17) 108.5545 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.2719 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.9049 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.2414 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.8445 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9403 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.1473 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.9115 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.1628 estimate D2E/DX2 ! ! A14 A(3,4,13) 121.9459 estimate D2E/DX2 ! ! A15 A(5,4,13) 116.8884 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.9324 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.9859 estimate D2E/DX2 ! ! A18 A(6,5,10) 121.0816 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.0856 estimate D2E/DX2 ! ! A20 A(5,6,9) 116.9899 estimate D2E/DX2 ! ! A21 A(7,6,9) 121.9242 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0327 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.0268 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.9401 estimate D2E/DX2 ! ! A25 A(5,10,11) 114.9911 estimate D2E/DX2 ! ! A26 A(5,10,12) 115.0134 estimate D2E/DX2 ! ! A27 A(11,10,12) 129.9952 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 164.8854 estimate D2E/DX2 ! ! D2 D(15,1,2,7) -16.2427 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -75.3444 estimate D2E/DX2 ! ! D4 D(16,1,2,7) 103.5275 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 44.3736 estimate D2E/DX2 ! ! D6 D(17,1,2,7) -136.7545 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.4389 estimate D2E/DX2 ! ! D8 D(1,2,3,14) -1.2155 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.4703 estimate D2E/DX2 ! ! D10 D(7,2,3,14) 179.8753 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -178.6699 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 1.5606 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.2355 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.534 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.4859 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 179.8467 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -179.8622 estimate D2E/DX2 ! ! D18 D(14,3,4,13) -0.5015 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.2446 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.7399 estimate D2E/DX2 ! ! D21 D(13,4,5,6) -179.6364 estimate D2E/DX2 ! ! D22 D(13,4,5,10) 0.3481 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0086 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.8394 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.9759 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.1451 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 0.0288 estimate D2E/DX2 ! ! D28 D(4,5,10,12) -179.8019 estimate D2E/DX2 ! ! D29 D(6,5,10,11) -179.9872 estimate D2E/DX2 ! ! D30 D(6,5,10,12) 0.1821 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -0.0089 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 179.7585 estimate D2E/DX2 ! ! D33 D(9,6,7,2) -179.8313 estimate D2E/DX2 ! ! D34 D(9,6,7,8) -0.0639 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513362 3 6 0 1.204663 0.000000 2.234478 4 6 0 1.205753 0.032579 3.628421 5 6 0 0.007664 0.056143 4.353885 6 6 0 -1.192161 0.051269 3.636838 7 6 0 -1.197631 0.023582 2.239998 8 1 0 -2.145352 0.016252 1.699116 9 1 0 -2.112257 0.067063 4.214906 10 6 0 0.013641 0.086410 5.909051 11 8 0 1.154867 0.088273 6.435748 12 8 0 -1.122851 0.101848 6.444463 13 1 0 2.128246 0.030632 4.202930 14 1 0 2.150392 -0.020224 1.689729 15 1 0 -1.022230 -0.276099 -0.393573 16 1 0 0.267317 1.022179 -0.418835 17 1 0 0.757732 -0.741342 -0.409940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513362 0.000000 3 C 2.538524 1.404002 0.000000 4 C 3.823655 2.434825 1.394324 0.000000 5 C 4.354253 2.841088 2.434717 1.400811 0.000000 6 C 3.827593 2.435780 2.777411 2.398002 1.397770 7 C 2.540170 1.401026 2.402416 2.775617 2.433580 8 H 2.736749 2.153440 3.392562 3.866831 3.418313 9 H 4.715036 3.429937 3.863749 3.369621 2.124500 10 C 5.909699 4.396560 3.863741 2.573967 1.555473 11 O 6.539140 5.056816 4.202492 2.808341 2.377238 12 O 6.542345 5.058352 4.811619 3.654763 2.377114 13 H 4.711156 3.429890 2.174569 1.086765 2.126102 14 H 2.734918 2.157707 1.091588 2.157234 3.419773 15 H 1.129639 2.181189 3.455710 4.608212 4.869231 16 H 1.136543 2.202202 2.993917 4.270860 4.876423 17 H 1.136573 2.196096 2.782496 4.136186 4.888007 6 7 8 9 10 6 C 0.000000 7 C 1.397125 0.000000 8 H 2.159760 1.091230 0.000000 9 H 1.086734 2.176855 2.516521 0.000000 10 C 2.572576 3.864335 4.731779 2.718445 0.000000 11 O 3.652918 4.810691 5.773414 3.950530 1.256905 12 O 2.808936 4.205859 4.855014 2.439479 1.256391 13 H 3.368381 3.861944 4.953073 4.240677 2.717631 14 H 3.868980 3.393225 4.295909 4.955232 4.730725 15 H 4.047253 2.656363 2.392952 4.748052 6.397461 16 H 4.418283 3.195725 3.364309 5.295865 6.401731 17 H 4.561440 3.380935 3.667419 5.502687 6.416269 11 12 13 14 15 11 O 0.000000 12 O 2.277775 0.000000 13 H 2.436445 3.949579 0.000000 14 H 4.850519 5.773779 2.513813 0.000000 15 H 7.177195 6.849212 5.580987 3.804096 0.000000 16 H 6.974613 7.062892 5.080053 3.013074 1.830053 17 H 6.907201 7.157542 4.873687 2.620711 1.839833 16 17 16 H 0.000000 17 H 1.830463 0.000000 Stoichiometry C8H7O2(1-) Framework group C1[X(C8H7O2)] Deg. of freedom 45 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 3.587882 -0.000816 0.014987 2 6 0 2.074728 0.002538 -0.009890 3 6 0 1.350884 -1.200485 -0.012160 4 6 0 -0.043404 -1.198225 -0.002490 5 6 0 -0.766343 0.001619 -0.000387 6 6 0 -0.046499 1.199774 -0.003019 7 6 0 1.350617 1.201926 -0.007784 8 1 0 1.893769 2.148358 -0.013762 9 1 0 -0.622588 2.121246 -0.004050 10 6 0 -2.321807 -0.000670 0.004358 11 8 0 -2.851140 -1.140674 0.006643 12 8 0 -2.854731 1.137093 0.001951 13 1 0 -0.619968 -2.119429 -0.006542 14 1 0 1.893671 -2.147551 -0.015901 15 1 0 3.988334 1.018300 -0.262729 16 1 0 3.989248 -0.260881 1.046007 17 1 0 4.008160 -0.765356 -0.713465 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8175337 0.7915051 0.6584735 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.0303562088 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 164 RedAO= T EigKep= 4.27D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -459.568859222 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.87945 -18.87944 -10.08993 -10.07016 -10.06338 Alpha occ. eigenvalues -- -10.05036 -10.04977 -10.03455 -10.03410 -10.02230 Alpha occ. eigenvalues -- -0.81101 -0.72670 -0.70999 -0.63121 -0.59658 Alpha occ. eigenvalues -- -0.54963 -0.45817 -0.44078 -0.37367 -0.32095 Alpha occ. eigenvalues -- -0.31922 -0.30414 -0.28518 -0.27293 -0.26244 Alpha occ. eigenvalues -- -0.24158 -0.22021 -0.20007 -0.19718 -0.17911 Alpha occ. eigenvalues -- -0.17612 -0.10675 -0.08782 -0.03805 -0.03278 Alpha occ. eigenvalues -- -0.02451 Alpha virt. eigenvalues -- 0.13449 0.14426 0.20310 0.23439 0.24382 Alpha virt. eigenvalues -- 0.25330 0.28281 0.28874 0.32303 0.34429 Alpha virt. eigenvalues -- 0.35220 0.35409 0.42425 0.46333 0.46543 Alpha virt. eigenvalues -- 0.47651 0.49975 0.54997 0.56841 0.63382 Alpha virt. eigenvalues -- 0.64415 0.65153 0.69014 0.70599 0.71717 Alpha virt. eigenvalues -- 0.72483 0.73598 0.73751 0.76115 0.76758 Alpha virt. eigenvalues -- 0.79581 0.80438 0.81702 0.83783 0.85452 Alpha virt. eigenvalues -- 0.86258 0.86958 0.88663 0.93407 0.93826 Alpha virt. eigenvalues -- 0.95669 0.97029 0.97429 0.99333 1.00036 Alpha virt. eigenvalues -- 1.00981 1.02020 1.06473 1.10185 1.13012 Alpha virt. eigenvalues -- 1.13855 1.14461 1.18743 1.23150 1.25292 Alpha virt. eigenvalues -- 1.28155 1.28926 1.30445 1.32490 1.38747 Alpha virt. eigenvalues -- 1.40465 1.46019 1.47423 1.50416 1.53554 Alpha virt. eigenvalues -- 1.54241 1.59763 1.60242 1.61939 1.62568 Alpha virt. eigenvalues -- 1.65954 1.68446 1.74794 1.87810 1.92961 Alpha virt. eigenvalues -- 1.93207 1.94661 1.95982 2.00303 2.01970 Alpha virt. eigenvalues -- 2.02847 2.05137 2.06132 2.10133 2.12594 Alpha virt. eigenvalues -- 2.14935 2.15575 2.17281 2.18462 2.23584 Alpha virt. eigenvalues -- 2.25573 2.27795 2.28753 2.30287 2.33225 Alpha virt. eigenvalues -- 2.39924 2.41035 2.44754 2.45761 2.46142 Alpha virt. eigenvalues -- 2.52068 2.53409 2.69357 2.69972 2.75610 Alpha virt. eigenvalues -- 2.78860 2.80745 2.87635 2.92382 2.95561 Alpha virt. eigenvalues -- 2.96577 3.03380 3.07352 3.13252 3.16105 Alpha virt. eigenvalues -- 3.32532 3.33760 3.57485 4.10008 4.22122 Alpha virt. eigenvalues -- 4.25894 4.27157 4.34408 4.46909 4.50109 Alpha virt. eigenvalues -- 4.64219 4.65305 4.87186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273262 0.332565 -0.072736 0.006776 0.000091 0.007649 2 C 0.332565 4.651036 0.538485 -0.019860 -0.029460 -0.024316 3 C -0.072736 0.538485 5.097351 0.425761 -0.031855 -0.051484 4 C 0.006776 -0.019860 0.425761 5.159385 0.484298 -0.096508 5 C 0.000091 -0.029460 -0.031855 0.484298 5.218641 0.488227 6 C 0.007649 -0.024316 -0.051484 -0.096508 0.488227 5.167133 7 C -0.060965 0.554540 -0.026206 -0.050462 -0.032272 0.420771 8 H -0.013053 -0.052513 0.007057 0.000529 0.003715 -0.047909 9 H -0.000168 0.003558 0.000691 0.007483 -0.039612 0.326574 10 C 0.000003 -0.000064 0.005356 -0.022479 0.191572 -0.022799 11 O 0.000000 -0.000024 0.001272 0.003717 -0.144602 0.005795 12 O 0.000000 -0.000022 -0.000047 0.005677 -0.144997 0.004073 13 H -0.000162 0.003397 -0.048716 0.326759 -0.039208 0.007522 14 H -0.010508 -0.059258 0.345327 -0.046451 0.003864 0.000600 15 H 0.351594 -0.029073 0.003379 -0.000135 0.000021 -0.000115 16 H 0.350248 -0.028632 -0.002074 -0.000093 0.000046 -0.000143 17 H 0.351787 -0.028698 -0.002411 -0.000046 0.000028 -0.000144 7 8 9 10 11 12 1 C -0.060965 -0.013053 -0.000168 0.000003 0.000000 0.000000 2 C 0.554540 -0.052513 0.003558 -0.000064 -0.000024 -0.000022 3 C -0.026206 0.007057 0.000691 0.005356 0.001272 -0.000047 4 C -0.050462 0.000529 0.007483 -0.022479 0.003717 0.005677 5 C -0.032272 0.003715 -0.039612 0.191572 -0.144602 -0.144997 6 C 0.420771 -0.047909 0.326574 -0.022799 0.005795 0.004073 7 C 5.082540 0.340622 -0.048502 0.005357 -0.000048 0.001277 8 H 0.340622 0.686708 -0.004992 -0.000052 0.000001 0.000007 9 H -0.048502 -0.004992 0.608845 -0.005755 0.000454 0.028408 10 C 0.005357 -0.000052 -0.005755 4.342696 0.508026 0.509280 11 O -0.000048 0.000001 0.000454 0.508026 8.315081 -0.090723 12 O 0.001277 0.000007 0.028408 0.509280 -0.090723 8.313686 13 H 0.000682 0.000027 -0.000252 -0.005733 0.028486 0.000452 14 H 0.006496 -0.000213 0.000027 -0.000055 0.000008 0.000001 15 H -0.002747 0.008439 -0.000006 0.000000 0.000000 0.000000 16 H -0.000772 0.000301 0.000002 -0.000000 -0.000000 -0.000000 17 H 0.001763 0.000070 0.000003 0.000000 0.000000 -0.000000 13 14 15 16 17 1 C -0.000162 -0.010508 0.351594 0.350248 0.351787 2 C 0.003397 -0.059258 -0.029073 -0.028632 -0.028698 3 C -0.048716 0.345327 0.003379 -0.002074 -0.002411 4 C 0.326759 -0.046451 -0.000135 -0.000093 -0.000046 5 C -0.039208 0.003864 0.000021 0.000046 0.000028 6 C 0.007522 0.000600 -0.000115 -0.000143 -0.000144 7 C 0.000682 0.006496 -0.002747 -0.000772 0.001763 8 H 0.000027 -0.000213 0.008439 0.000301 0.000070 9 H -0.000252 0.000027 -0.000006 0.000002 0.000003 10 C -0.005733 -0.000055 0.000000 -0.000000 0.000000 11 O 0.028486 0.000008 0.000000 -0.000000 0.000000 12 O 0.000452 0.000001 0.000000 -0.000000 -0.000000 13 H 0.608213 -0.005096 0.000003 0.000001 -0.000002 14 H -0.005096 0.688495 0.000035 0.001214 0.004401 15 H 0.000003 0.000035 0.602798 -0.031769 -0.027253 16 H 0.000001 0.001214 -0.031769 0.620292 -0.036703 17 H -0.000002 0.004401 -0.027253 -0.036703 0.612448 Mulliken charges: 1 1 C -0.516383 2 C 0.188338 3 C -0.189150 4 C -0.184350 5 C 0.071503 6 C -0.184925 7 C -0.192073 8 H 0.071256 9 H 0.123241 10 C 0.494647 11 O -0.627443 12 O -0.627073 13 H 0.123630 14 H 0.071113 15 H 0.124829 16 H 0.128082 17 H 0.124758 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138713 2 C 0.188338 3 C -0.118037 4 C -0.060720 5 C 0.071503 6 C -0.061685 7 C -0.120817 10 C 0.494647 11 O -0.627443 12 O -0.627073 Electronic spatial extent (au): = 1680.6046 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.4128 Y= -0.0089 Z= 0.0048 Tot= 10.4128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.7540 YY= -65.3656 ZZ= -60.6801 XY= -0.0467 XZ= 0.0998 YZ= 0.0204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8207 YY= 9.5676 ZZ= 14.2531 XY= -0.0467 XZ= 0.0998 YZ= 0.0204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 82.1139 YYY= 0.2985 ZZZ= 0.4634 XYY= 15.9589 XXY= -0.0776 XXZ= -0.1340 XZZ= -9.3164 YZZ= -0.3285 YYZ= -0.3810 XYZ= -0.0392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2134.5079 YYYY= -418.4283 ZZZZ= -66.8254 XXXY= -0.1176 XXXZ= 0.2956 YYYX= 1.0921 YYYZ= 0.0196 ZZZX= 1.4348 ZZZY= -0.0445 XXYY= -418.9326 XXZZ= -298.0390 YYZZ= -85.5026 XXYZ= 0.2297 YYXZ= -1.2964 ZZXY= -1.2708 N-N= 4.690303562088D+02 E-N=-2.022127075687D+03 KE= 4.552913960632D+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 0.001251551 -0.000755404 -0.015627528 2 6 0.000959748 0.000321430 -0.000134965 3 6 -0.000015560 0.000625168 -0.000107179 4 6 -0.000150561 -0.000703386 0.000302850 5 6 0.000451267 0.000464304 -0.000049702 6 6 -0.000139789 0.000023884 -0.000398632 7 6 -0.000347926 -0.000212720 0.000250144 8 1 -0.000046081 0.000101793 0.000015195 9 1 -0.000012519 -0.000056276 -0.000049123 10 6 0.000320044 -0.000580054 0.000016303 11 8 -0.000124526 0.000186115 -0.000135543 12 8 -0.000235360 0.000210088 0.000055363 13 1 -0.000011710 0.000147121 -0.000042111 14 1 -0.000123067 -0.000170205 0.000002563 15 1 0.018804111 0.004820764 0.004244500 16 1 -0.005009852 -0.019469015 0.005824379 17 1 -0.015569770 0.015046391 0.005833486 ------------------------------------------------------------------- Cartesian Forces: Max 0.019469015 RMS 0.005576022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022298409 RMS 0.004171694 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00589 0.01422 0.01538 Eigenvalues --- 0.02063 0.02094 0.02101 0.02111 0.02116 Eigenvalues --- 0.02123 0.02132 0.07086 0.07162 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22958 0.23998 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.27191 0.29941 Eigenvalues --- 0.29944 0.30606 0.31015 0.34630 0.34671 Eigenvalues --- 0.35189 0.35193 0.41595 0.41797 0.45346 Eigenvalues --- 0.45469 0.45934 0.46389 0.80737 0.80920 RFO step: Lambda=-4.57602960D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01675091 RMS(Int)= 0.00028688 Iteration 2 RMS(Cart)= 0.00032600 RMS(Int)= 0.00013731 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85984 -0.00027 0.00000 -0.00087 -0.00087 2.85897 R2 2.13471 -0.01967 0.00000 -0.06333 -0.06333 2.07138 R3 2.14776 -0.02083 0.00000 -0.06853 -0.06853 2.07922 R4 2.14781 -0.02230 0.00000 -0.07335 -0.07335 2.07446 R5 2.65318 -0.00014 0.00000 -0.00031 -0.00031 2.65287 R6 2.64756 0.00020 0.00000 0.00044 0.00044 2.64800 R7 2.63489 0.00005 0.00000 0.00011 0.00011 2.63500 R8 2.06280 -0.00010 0.00000 -0.00030 -0.00030 2.06250 R9 2.64715 -0.00024 0.00000 -0.00052 -0.00052 2.64663 R10 2.05369 -0.00003 0.00000 -0.00009 -0.00009 2.05360 R11 2.64140 0.00026 0.00000 0.00056 0.00055 2.64196 R12 2.93942 -0.00007 0.00000 -0.00024 -0.00024 2.93917 R13 2.64018 -0.00036 0.00000 -0.00077 -0.00077 2.63941 R14 2.05363 -0.00002 0.00000 -0.00005 -0.00005 2.05358 R15 2.06213 0.00003 0.00000 0.00009 0.00009 2.06222 R16 2.37521 -0.00017 0.00000 -0.00021 -0.00021 2.37500 R17 2.37423 0.00024 0.00000 0.00029 0.00029 2.37453 A1 1.92667 0.00313 0.00000 0.01948 0.01935 1.94601 A2 1.94821 0.00178 0.00000 0.01076 0.01067 1.95888 A3 1.93979 0.00233 0.00000 0.01371 0.01361 1.95341 A4 1.87996 -0.00243 0.00000 -0.01392 -0.01404 1.86593 A5 1.89463 -0.00287 0.00000 -0.01741 -0.01753 1.87710 A6 1.87225 -0.00234 0.00000 -0.01514 -0.01519 1.85705 A7 2.11019 0.00017 0.00000 0.00065 0.00065 2.11084 A8 2.11606 -0.00028 0.00000 -0.00109 -0.00109 2.11497 A9 2.05677 0.00011 0.00000 0.00047 0.00047 2.05725 A10 2.11081 -0.00001 0.00000 -0.00002 -0.00003 2.11078 A11 2.07951 -0.00006 0.00000 -0.00036 -0.00037 2.07915 A12 2.09285 0.00007 0.00000 0.00042 0.00041 2.09326 A13 2.11469 -0.00008 0.00000 -0.00032 -0.00033 2.11436 A14 2.12836 0.00001 0.00000 0.00003 0.00002 2.12838 A15 2.04009 0.00007 0.00000 0.00035 0.00035 2.04043 A16 2.05831 0.00007 0.00000 0.00030 0.00029 2.05860 A17 2.11160 -0.00001 0.00000 -0.00002 -0.00002 2.11158 A18 2.11327 -0.00007 0.00000 -0.00027 -0.00027 2.11300 A19 2.11334 0.00004 0.00000 0.00017 0.00017 2.11351 A20 2.04186 0.00003 0.00000 0.00022 0.00022 2.04208 A21 2.12798 -0.00007 0.00000 -0.00039 -0.00039 2.12759 A22 2.11242 -0.00013 0.00000 -0.00056 -0.00056 2.11186 A23 2.07741 0.00011 0.00000 0.00052 0.00052 2.07793 A24 2.09335 0.00003 0.00000 0.00004 0.00004 2.09339 A25 2.00697 -0.00007 0.00000 -0.00021 -0.00089 2.00608 A26 2.00736 -0.00002 0.00000 -0.00002 -0.00070 2.00666 A27 2.26884 0.00009 0.00000 0.00042 -0.00026 2.26858 D1 2.87779 -0.00010 0.00000 -0.00320 -0.00319 2.87460 D2 -0.28349 -0.00005 0.00000 -0.00080 -0.00080 -0.28429 D3 -1.31501 0.00010 0.00000 -0.00065 -0.00062 -1.31563 D4 1.80690 0.00014 0.00000 0.00175 0.00177 1.80867 D5 0.77447 -0.00011 0.00000 -0.00333 -0.00336 0.77111 D6 -2.38682 -0.00006 0.00000 -0.00094 -0.00096 -2.38778 D7 3.11435 0.00014 0.00000 0.00579 0.00579 3.12014 D8 -0.02121 -0.00004 0.00000 -0.00131 -0.00130 -0.02252 D9 -0.00821 0.00010 0.00000 0.00349 0.00349 -0.00472 D10 3.13942 -0.00008 0.00000 -0.00360 -0.00360 3.13581 D11 -3.11838 -0.00003 0.00000 -0.00155 -0.00155 -3.11993 D12 0.02724 -0.00009 0.00000 -0.00368 -0.00368 0.02356 D13 0.00411 0.00001 0.00000 0.00078 0.00078 0.00489 D14 -3.13346 -0.00004 0.00000 -0.00135 -0.00135 -3.13481 D15 0.00848 -0.00017 0.00000 -0.00673 -0.00673 0.00175 D16 3.13892 -0.00001 0.00000 -0.00054 -0.00054 3.13838 D17 -3.13919 0.00001 0.00000 0.00041 0.00042 -3.13877 D18 -0.00875 0.00017 0.00000 0.00661 0.00661 -0.00214 D19 -0.00427 0.00013 0.00000 0.00543 0.00543 0.00116 D20 3.13705 0.00007 0.00000 0.00227 0.00226 3.13932 D21 -3.13525 -0.00002 0.00000 -0.00046 -0.00046 -3.13571 D22 0.00608 -0.00008 0.00000 -0.00363 -0.00363 0.00245 D23 0.00015 -0.00002 0.00000 -0.00114 -0.00114 -0.00099 D24 3.13879 -0.00006 0.00000 -0.00273 -0.00273 3.13606 D25 -3.14117 0.00004 0.00000 0.00203 0.00203 -3.13915 D26 -0.00253 0.00000 0.00000 0.00044 0.00044 -0.00209 D27 0.00050 0.00023 0.00000 0.03103 0.03101 0.03151 D28 -3.13814 -0.00019 0.00000 -0.03082 -0.03080 3.11425 D29 -3.14137 0.00017 0.00000 0.02776 0.02774 -3.11363 D30 0.00318 -0.00025 0.00000 -0.03409 -0.03407 -0.03089 D31 -0.00016 -0.00005 0.00000 -0.00194 -0.00194 -0.00209 D32 3.13738 0.00000 0.00000 0.00021 0.00021 3.13759 D33 -3.13865 -0.00001 0.00000 -0.00028 -0.00028 -3.13892 D34 -0.00111 0.00005 0.00000 0.00187 0.00187 0.00076 Item Value Threshold Converged? Maximum Force 0.022298 0.000450 NO RMS Force 0.004172 0.000300 NO Maximum Displacement 0.071009 0.001800 NO RMS Displacement 0.016711 0.001200 NO Predicted change in Energy=-2.332748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000616 0.002778 0.001110 2 6 0 0.000501 0.001279 1.514009 3 6 0 1.205087 0.000519 2.234935 4 6 0 1.206176 0.024793 3.629106 5 6 0 0.008119 0.048574 4.354084 6 6 0 -1.191947 0.045815 3.636857 7 6 0 -1.197636 0.021338 2.240368 8 1 0 -2.145459 0.015821 1.699545 9 1 0 -2.112162 0.059110 4.214754 10 6 0 0.013635 0.072578 5.909232 11 8 0 1.154852 0.104649 6.434710 12 8 0 -1.122727 0.123904 6.443045 13 1 0 2.128650 0.021635 4.203550 14 1 0 2.150418 -0.020445 1.689838 15 1 0 -0.984653 -0.265859 -0.400131 16 1 0 0.256180 0.988661 -0.414467 17 1 0 0.729375 -0.706582 -0.409972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512900 0.000000 3 C 2.538444 1.403838 0.000000 4 C 3.823504 2.434716 1.394383 0.000000 5 C 4.353223 2.840479 2.434304 1.400535 0.000000 6 C 3.826196 2.435241 2.777267 2.398228 1.398063 7 C 2.539188 1.401261 2.402820 2.776134 2.433595 8 H 2.735910 2.154015 3.393086 3.867394 3.418413 9 H 4.713448 3.429390 3.863581 3.369796 2.124881 10 C 5.908551 4.395821 3.863317 2.573599 1.555344 11 O 6.537331 5.055345 4.201367 2.807210 2.376373 12 O 6.540056 5.056884 4.810627 3.654020 2.376604 13 H 4.711117 3.429732 2.174594 1.086717 2.126038 14 H 2.734829 2.157204 1.091430 2.157406 3.419417 15 H 1.096125 2.169291 3.436494 4.595537 4.866932 16 H 1.100278 2.181585 2.982646 4.264037 4.866659 17 H 1.097756 2.175782 2.778817 4.132360 4.877161 6 7 8 9 10 6 C 0.000000 7 C 1.396716 0.000000 8 H 2.159458 1.091278 0.000000 9 H 1.086709 2.176232 2.515801 0.000000 10 C 2.572515 3.863984 4.731424 2.718539 0.000000 11 O 3.652247 4.809745 5.772497 3.950147 1.256794 12 O 2.808127 4.204596 4.853705 2.438947 1.256546 13 H 3.368693 3.862417 4.953592 4.240993 2.717579 14 H 3.868679 3.393272 4.296041 4.954908 4.730516 15 H 4.054305 2.664597 2.415669 4.761727 6.396811 16 H 4.404459 3.177647 3.344149 5.282309 6.394310 17 H 4.542511 3.356716 3.638214 5.481670 6.407161 11 12 13 14 15 11 O 0.000000 12 O 2.277675 0.000000 13 H 2.435827 3.949335 0.000000 14 H 4.849805 5.772979 2.514158 0.000000 15 H 7.171458 6.855658 5.564997 3.775827 0.000000 16 H 6.964217 7.048025 5.076156 3.005749 1.764565 17 H 6.905708 7.147295 4.875741 2.626661 1.769810 16 17 16 H 0.000000 17 H 1.760052 0.000000 Stoichiometry C8H7O2(1-) Framework group C1[X(C8H7O2)] Deg. of freedom 45 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 3.586740 -0.000453 0.021785 2 6 0 2.074114 0.001917 -0.006919 3 6 0 1.350348 -1.200960 -0.010342 4 6 0 -0.044033 -1.198615 -0.011142 5 6 0 -0.766362 0.001276 -0.010657 6 6 0 -0.046243 1.199612 -0.010781 7 6 0 1.350471 1.201860 -0.010181 8 1 0 1.893642 2.148346 -0.014077 9 1 0 -0.622012 2.121242 -0.015756 10 6 0 -2.321700 -0.000436 -0.014585 11 8 0 -2.850484 -1.140116 0.017790 12 8 0 -2.853543 1.137557 0.017406 13 1 0 -0.620601 -2.119751 -0.016741 14 1 0 1.893399 -2.147694 -0.013408 15 1 0 3.995170 0.980307 -0.248000 16 1 0 3.983901 -0.249723 1.017144 17 1 0 4.008699 -0.737465 -0.673795 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8236756 0.7920197 0.6588322 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.4597542921 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 164 RedAO= T EigKep= 4.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/515595/Gau-19846.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000022 0.000058 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -459.570960512 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 0.000298367 0.000265019 -0.000658282 2 6 0.000269383 0.000073940 0.000117501 3 6 -0.000233845 0.000133192 -0.000335055 4 6 -0.000131349 -0.000125778 0.000252516 5 6 0.000180861 -0.002453292 -0.000026500 6 6 -0.000096044 -0.000121464 -0.000110230 7 6 -0.000071341 0.000102386 0.000045177 8 1 0.000011046 0.000047962 0.000004222 9 1 0.000011797 0.000006440 0.000019615 10 6 0.000167891 0.008764658 -0.000483976 11 8 0.000080207 -0.003187761 0.000258771 12 8 -0.000228154 -0.003179429 0.000290903 13 1 -0.000000453 0.000039079 -0.000009273 14 1 0.000022311 -0.000024322 -0.000015726 15 1 -0.000480951 -0.000235974 0.000117105 16 1 -0.000032256 0.000356662 0.000352412 17 1 0.000232529 -0.000461317 0.000180821 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764658 RMS 0.001438223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003493262 RMS 0.000793122 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-03 DEPred=-2.33D-03 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.2008D-01 Trust test= 9.01D-01 RLast= 1.40D-01 DXMaxT set to 4.20D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00300 0.00589 0.01423 0.01538 Eigenvalues --- 0.02063 0.02093 0.02101 0.02111 0.02116 Eigenvalues --- 0.02123 0.02131 0.06947 0.06970 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16208 0.22000 0.22958 0.23999 0.24988 Eigenvalues --- 0.24997 0.25000 0.25000 0.27189 0.29145 Eigenvalues --- 0.29952 0.30546 0.31015 0.34630 0.34671 Eigenvalues --- 0.35189 0.35193 0.41597 0.41796 0.45347 Eigenvalues --- 0.45469 0.45932 0.46392 0.80738 0.80919 RFO step: Lambda=-5.20090561D-03 EMin= 2.29986251D-03 Quartic linear search produced a step of -0.09528. Iteration 1 RMS(Cart)= 0.05307979 RMS(Int)= 0.04594432 Iteration 2 RMS(Cart)= 0.05280224 RMS(Int)= 0.02178310 Iteration 3 RMS(Cart)= 0.00683079 RMS(Int)= 0.02060417 Iteration 4 RMS(Cart)= 0.00082114 RMS(Int)= 0.02059889 Iteration 5 RMS(Cart)= 0.00013549 RMS(Int)= 0.02059875 Iteration 6 RMS(Cart)= 0.00002260 RMS(Int)= 0.02059875 Iteration 7 RMS(Cart)= 0.00000375 RMS(Int)= 0.02059875 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.02059875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85897 0.00001 0.00008 -0.00110 -0.00101 2.85795 R2 2.07138 0.00045 0.00603 -0.07981 -0.07378 1.99760 R3 2.07922 0.00018 0.00653 -0.08725 -0.08072 1.99851 R4 2.07446 0.00038 0.00699 -0.09279 -0.08580 1.98866 R5 2.65287 -0.00026 0.00003 -0.00094 -0.00091 2.65196 R6 2.64800 0.00008 -0.00004 0.00072 0.00068 2.64868 R7 2.63500 0.00020 -0.00001 0.00055 0.00054 2.63554 R8 2.06250 0.00003 0.00003 -0.00031 -0.00028 2.06222 R9 2.64663 -0.00013 0.00005 -0.00092 -0.00087 2.64575 R10 2.05360 -0.00001 0.00001 -0.00013 -0.00012 2.05348 R11 2.64196 0.00010 -0.00005 0.00093 0.00088 2.64284 R12 2.93917 0.00010 0.00002 0.00003 0.00006 2.93923 R13 2.63941 -0.00002 0.00007 -0.00103 -0.00095 2.63846 R14 2.05358 0.00000 0.00000 -0.00006 -0.00005 2.05353 R15 2.06222 -0.00001 -0.00001 0.00008 0.00008 2.06229 R16 2.37500 0.00010 0.00002 -0.00015 -0.00013 2.37486 R17 2.37453 0.00020 -0.00003 0.00061 0.00058 2.37511 A1 1.94601 -0.00028 -0.00184 0.02251 0.02055 1.96656 A2 1.95888 -0.00046 -0.00102 0.01105 0.00995 1.96883 A3 1.95341 -0.00031 -0.00130 0.01545 0.01406 1.96747 A4 1.86593 0.00038 0.00134 -0.01591 -0.01467 1.85126 A5 1.87710 0.00025 0.00167 -0.02140 -0.01984 1.85727 A6 1.85705 0.00051 0.00145 -0.01591 -0.01451 1.84254 A7 2.11084 -0.00003 -0.00006 0.00073 0.00067 2.11151 A8 2.11497 0.00001 0.00010 -0.00134 -0.00124 2.11374 A9 2.05725 0.00002 -0.00005 0.00065 0.00060 2.05785 A10 2.11078 0.00001 0.00000 -0.00003 -0.00003 2.11075 A11 2.07915 -0.00001 0.00003 -0.00050 -0.00047 2.07868 A12 2.09326 -0.00000 -0.00004 0.00052 0.00047 2.09373 A13 2.11436 0.00001 0.00003 -0.00036 -0.00034 2.11402 A14 2.12838 -0.00001 -0.00000 -0.00004 -0.00006 2.12832 A15 2.04043 -0.00000 -0.00003 0.00045 0.00040 2.04084 A16 2.05860 -0.00004 -0.00003 0.00025 0.00022 2.05883 A17 2.11158 0.00003 0.00000 0.00009 0.00009 2.11167 A18 2.11300 0.00001 0.00003 -0.00034 -0.00031 2.11269 A19 2.11351 -0.00000 -0.00002 0.00024 0.00022 2.11373 A20 2.04208 -0.00002 -0.00002 0.00013 0.00011 2.04219 A21 2.12759 0.00002 0.00004 -0.00037 -0.00033 2.12726 A22 2.11186 -0.00001 0.00005 -0.00074 -0.00069 2.11117 A23 2.07793 0.00000 -0.00005 0.00067 0.00062 2.07856 A24 2.09339 0.00000 -0.00000 0.00007 0.00007 2.09346 A25 2.00608 0.00030 0.00008 0.01661 -0.06769 1.93840 A26 2.00666 0.00027 0.00007 0.01675 -0.06755 1.93911 A27 2.26858 -0.00014 0.00003 0.01584 -0.09987 2.16871 D1 2.87460 -0.00005 0.00030 -0.00523 -0.00492 2.86968 D2 -0.28429 -0.00004 0.00008 -0.00245 -0.00237 -0.28666 D3 -1.31563 -0.00007 0.00006 -0.00228 -0.00220 -1.31783 D4 1.80867 -0.00006 -0.00017 0.00050 0.00035 1.80902 D5 0.77111 0.00005 0.00032 -0.00426 -0.00397 0.76714 D6 -2.38778 0.00006 0.00009 -0.00148 -0.00142 -2.38920 D7 3.12014 0.00002 -0.00055 0.00719 0.00664 3.12678 D8 -0.02252 0.00001 0.00012 -0.00116 -0.00103 -0.02355 D9 -0.00472 0.00001 -0.00033 0.00452 0.00419 -0.00053 D10 3.13581 0.00000 0.00034 -0.00383 -0.00349 3.13233 D11 -3.11993 -0.00003 0.00015 -0.00264 -0.00249 -3.12241 D12 0.02356 -0.00004 0.00035 -0.00547 -0.00511 0.01845 D13 0.00489 -0.00002 -0.00007 0.00006 -0.00001 0.00487 D14 -3.13481 -0.00003 0.00013 -0.00277 -0.00264 -3.13745 D15 0.00175 -0.00002 0.00064 -0.00817 -0.00753 -0.00578 D16 3.13838 0.00005 0.00005 0.00122 0.00127 3.13965 D17 -3.13877 -0.00001 -0.00004 0.00025 0.00022 -3.13856 D18 -0.00214 0.00006 -0.00063 0.00964 0.00901 0.00687 D19 0.00116 0.00004 -0.00052 0.00689 0.00637 0.00753 D20 3.13932 0.00014 -0.00022 0.00810 0.00789 -3.13598 D21 -3.13571 -0.00003 0.00004 -0.00204 -0.00200 -3.13771 D22 0.00245 0.00007 0.00035 -0.00083 -0.00048 0.00196 D23 -0.00099 -0.00004 0.00011 -0.00228 -0.00218 -0.00317 D24 3.13606 0.00002 0.00026 -0.00174 -0.00148 3.13458 D25 -3.13915 -0.00014 -0.00019 -0.00350 -0.00369 3.14034 D26 -0.00209 -0.00008 -0.00004 -0.00296 -0.00300 -0.00509 D27 0.03151 -0.00349 -0.00295 -0.39112 -0.35711 -0.32561 D28 3.11425 0.00339 0.00294 0.38722 0.35320 -2.81574 D29 -3.11363 -0.00339 -0.00264 -0.38987 -0.35555 2.81401 D30 -0.03089 0.00349 0.00325 0.38847 0.35476 0.32387 D31 -0.00209 0.00004 0.00018 -0.00114 -0.00095 -0.00305 D32 3.13759 0.00005 -0.00002 0.00172 0.00170 3.13928 D33 -3.13892 -0.00003 0.00003 -0.00171 -0.00168 -3.14061 D34 0.00076 -0.00003 -0.00018 0.00114 0.00097 0.00172 Item Value Threshold Converged? Maximum Force 0.003493 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.448865 0.001800 NO RMS Displacement 0.097473 0.001200 NO Predicted change in Energy=-1.689449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001466 -0.043515 0.010984 2 6 0 0.001346 0.008618 1.522446 3 6 0 1.205844 0.033321 2.242154 4 6 0 1.207450 0.099101 3.635268 5 6 0 0.009866 0.149436 4.358775 6 6 0 -1.190817 0.122474 3.642177 7 6 0 -1.197230 0.051460 2.247787 8 1 0 -2.145325 0.029301 1.707788 9 1 0 -2.110898 0.155494 4.219445 10 6 0 0.015406 0.230219 5.912040 11 8 0 1.124123 -0.132880 6.379220 12 8 0 -1.097742 -0.109171 6.386799 13 1 0 2.130166 0.117284 4.208922 14 1 0 2.150528 -0.008033 1.697400 15 1 0 -0.941784 -0.319216 -0.385525 16 1 0 0.241856 0.885618 -0.431681 17 1 0 0.696471 -0.730944 -0.373424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512364 0.000000 3 C 2.538035 1.403355 0.000000 4 C 3.823252 2.434520 1.394667 0.000000 5 C 4.352085 2.839835 2.433912 1.400072 0.000000 6 C 3.824615 2.434641 2.777048 2.398391 1.398528 7 C 2.538142 1.401620 2.403149 2.776663 2.433711 8 H 2.735065 2.154757 3.393508 3.867965 3.418628 9 H 4.711736 3.428841 3.863338 3.369848 2.125345 10 C 5.907425 4.395206 3.863156 2.573296 1.555374 11 O 6.467563 4.986873 4.141210 2.755001 2.324536 12 O 6.469711 4.988366 4.743933 3.595582 2.325200 13 H 4.710880 3.429407 2.174763 1.086652 2.125831 14 H 2.734289 2.156355 1.091281 2.157824 3.419085 15 H 1.057085 2.153444 3.411932 4.578315 4.861445 16 H 1.057565 2.155362 2.967335 4.253358 4.852241 17 H 1.052352 2.150460 2.772149 4.125493 4.862119 6 7 8 9 10 6 C 0.000000 7 C 1.396212 0.000000 8 H 2.159080 1.091318 0.000000 9 H 1.086681 2.175556 2.515061 0.000000 10 C 2.572714 3.863830 4.731264 2.718755 0.000000 11 O 3.593822 4.742510 5.704198 3.900403 1.256723 12 O 2.755952 4.143322 4.796848 2.407064 1.256853 13 H 3.368999 3.862893 4.954113 4.241249 2.717642 14 H 3.868304 3.393221 4.296028 4.954513 4.730613 15 H 4.059494 2.671514 2.439658 4.774717 6.393544 16 H 4.385346 3.153781 3.318017 5.263221 6.381506 17 H 4.518322 3.327012 3.603501 5.455414 6.394900 11 12 13 14 15 11 O 0.000000 12 O 2.222005 0.000000 13 H 2.405182 3.900490 0.000000 14 H 4.794636 5.705432 2.514728 0.000000 15 H 7.075625 6.777375 5.544037 3.741364 0.000000 16 H 6.942917 7.019672 5.068653 2.995768 1.689603 17 H 6.792553 7.021854 4.875743 2.631577 1.689244 16 17 16 H 0.000000 17 H 1.680280 0.000000 Stoichiometry C8H7O2(1-) Framework group C1[X(C8H7O2)] Deg. of freedom 45 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 3.569198 0.000009 -0.078877 2 6 0 2.057820 0.001196 -0.024304 3 6 0 1.335367 -1.201345 0.012617 4 6 0 -0.057638 -1.199102 0.080637 5 6 0 -0.778289 0.000575 0.121123 6 6 0 -0.058959 1.199289 0.081984 7 6 0 1.335325 1.201801 0.008684 8 1 0 1.877480 2.148392 -0.023049 9 1 0 -0.634042 2.120975 0.107472 10 6 0 -2.331429 -0.000604 0.204438 11 8 0 -2.801762 -1.111519 -0.147712 12 8 0 -2.804161 1.110482 -0.144406 13 1 0 -0.633395 -2.120273 0.108214 14 1 0 1.877866 -2.147635 -0.020927 15 1 0 3.967434 0.936829 -0.363841 16 1 0 4.012804 -0.235800 0.851743 17 1 0 3.950876 -0.705106 -0.760479 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8423409 0.8051348 0.6710840 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.0770542100 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 164 RedAO= T EigKep= 4.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/515595/Gau-19846.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000019 -0.000045 0.000044 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -459.538492222 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0085 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 -0.002537238 0.002467343 0.025846076 2 6 -0.000748465 -0.000232722 0.000051027 3 6 -0.000727020 -0.001927576 -0.000181772 4 6 0.000348374 0.001631206 -0.000606976 5 6 0.000099162 0.030440884 -0.006696993 6 6 -0.000354489 0.000886805 -0.000368696 7 6 0.000687067 -0.001191701 0.000000977 8 1 0.000008109 -0.000123712 0.000019513 9 1 0.000260411 0.000097667 -0.000202767 10 6 -0.001401389 -0.099697789 -0.020054074 11 8 0.023088114 0.034575154 0.014475085 12 8 -0.021951723 0.035185770 0.014489393 13 1 -0.000198597 -0.000087843 -0.000260709 14 1 0.000237268 0.000074623 0.000013493 15 1 -0.027452591 -0.007750545 -0.007267667 16 1 0.007239331 0.028774988 -0.010160577 17 1 0.023403675 -0.023122552 -0.009095336 ------------------------------------------------------------------- Cartesian Forces: Max 0.099697789 RMS 0.019245731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042267279 RMS 0.012726456 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.25D-02 DEPred=-1.69D-03 R=-1.92D+01 Trust test=-1.92D+01 RLast= 7.38D-01 DXMaxT set to 2.10D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00589 0.01422 0.01539 0.02063 Eigenvalues --- 0.02094 0.02101 0.02111 0.02116 0.02123 Eigenvalues --- 0.02132 0.06772 0.06805 0.12561 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16194 0.22000 0.22958 0.24002 0.24997 Eigenvalues --- 0.25000 0.25000 0.25852 0.27237 0.29938 Eigenvalues --- 0.30380 0.31015 0.33082 0.34630 0.34671 Eigenvalues --- 0.35190 0.35194 0.41599 0.41799 0.45346 Eigenvalues --- 0.45469 0.45932 0.46393 0.80819 0.81654 RFO step: Lambda=-8.52007870D-05 EMin= 2.30002574D-03 Quartic linear search produced a step of -0.93228. Iteration 1 RMS(Cart)= 0.06034323 RMS(Int)= 0.03171792 Iteration 2 RMS(Cart)= 0.03575940 RMS(Int)= 0.00345359 Iteration 3 RMS(Cart)= 0.00356998 RMS(Int)= 0.00126667 Iteration 4 RMS(Cart)= 0.00001924 RMS(Int)= 0.00126657 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85795 0.00066 0.00094 0.00015 0.00109 2.85905 R2 1.99760 0.02917 0.06878 0.00681 0.07559 2.07319 R3 1.99851 0.03120 0.07525 0.00660 0.08184 2.08035 R4 1.98866 0.03395 0.07999 0.00772 0.08771 2.07637 R5 2.65196 -0.00038 0.00085 -0.00056 0.00029 2.65225 R6 2.64868 -0.00029 -0.00063 0.00009 -0.00054 2.64814 R7 2.63554 0.00039 -0.00050 0.00042 -0.00008 2.63546 R8 2.06222 0.00020 0.00026 0.00010 0.00036 2.06259 R9 2.64575 0.00078 0.00081 -0.00012 0.00069 2.64645 R10 2.05348 -0.00031 0.00011 -0.00007 0.00005 2.05352 R11 2.64284 0.00056 -0.00082 0.00028 -0.00054 2.64230 R12 2.93923 0.00734 -0.00005 0.00199 0.00193 2.94116 R13 2.63846 0.00053 0.00089 0.00004 0.00093 2.63939 R14 2.05353 -0.00033 0.00005 -0.00006 -0.00001 2.05352 R15 2.06229 -0.00001 -0.00007 -0.00003 -0.00010 2.06219 R16 2.37486 0.01576 0.00013 0.00131 0.00144 2.37630 R17 2.37511 0.01541 -0.00054 0.00139 0.00085 2.37595 A1 1.96656 -0.00393 -0.01916 -0.00316 -0.02237 1.94420 A2 1.96883 -0.00256 -0.00928 -0.00302 -0.01232 1.95651 A3 1.96747 -0.00305 -0.01311 -0.00261 -0.01575 1.95172 A4 1.85126 0.00343 0.01368 0.00309 0.01673 1.86798 A5 1.85727 0.00374 0.01849 0.00211 0.02056 1.87783 A6 1.84254 0.00346 0.01353 0.00458 0.01809 1.86064 A7 2.11151 -0.00001 -0.00062 -0.00007 -0.00069 2.11081 A8 2.11374 0.00059 0.00115 0.00021 0.00136 2.11510 A9 2.05785 -0.00058 -0.00056 -0.00013 -0.00069 2.05716 A10 2.11075 0.00040 0.00003 0.00010 0.00013 2.11088 A11 2.07868 -0.00006 0.00044 -0.00002 0.00042 2.07910 A12 2.09373 -0.00033 -0.00044 -0.00009 -0.00052 2.09321 A13 2.11402 0.00052 0.00032 0.00020 0.00052 2.11454 A14 2.12832 -0.00038 0.00005 -0.00019 -0.00013 2.12819 A15 2.04084 -0.00014 -0.00038 -0.00001 -0.00039 2.04045 A16 2.05883 -0.00121 -0.00021 -0.00039 -0.00060 2.05822 A17 2.11167 0.00058 -0.00008 0.00024 0.00016 2.11183 A18 2.11269 0.00063 0.00029 0.00015 0.00044 2.11313 A19 2.11373 0.00036 -0.00020 0.00013 -0.00008 2.11365 A20 2.04219 -0.00015 -0.00011 -0.00017 -0.00028 2.04191 A21 2.12726 -0.00021 0.00031 0.00005 0.00036 2.12761 A22 2.11117 0.00052 0.00064 0.00010 0.00074 2.11191 A23 2.07856 -0.00025 -0.00058 -0.00005 -0.00063 2.07793 A24 2.09346 -0.00027 -0.00006 -0.00005 -0.00011 2.09335 A25 1.93840 0.03197 0.06310 0.00286 0.07243 2.01082 A26 1.93911 0.03197 0.06298 0.00277 0.07220 2.01132 A27 2.16871 0.00660 0.09311 -0.00725 0.09232 2.26103 D1 2.86968 0.00002 0.00459 -0.00341 0.00118 2.87086 D2 -0.28666 0.00002 0.00221 -0.00277 -0.00055 -0.28721 D3 -1.31783 -0.00023 0.00205 -0.00386 -0.00180 -1.31963 D4 1.80902 -0.00022 -0.00032 -0.00322 -0.00353 1.80548 D5 0.76714 0.00023 0.00370 -0.00195 0.00173 0.76887 D6 -2.38920 0.00024 0.00132 -0.00131 0.00000 -2.38920 D7 3.12678 -0.00015 -0.00619 0.00084 -0.00535 3.12143 D8 -0.02355 -0.00002 0.00096 0.00032 0.00129 -0.02227 D9 -0.00053 -0.00016 -0.00390 0.00021 -0.00369 -0.00422 D10 3.13233 -0.00003 0.00325 -0.00031 0.00295 3.13527 D11 -3.12241 0.00004 0.00232 -0.00116 0.00116 -3.12126 D12 0.01845 0.00011 0.00477 -0.00151 0.00325 0.02170 D13 0.00487 0.00005 0.00001 -0.00054 -0.00053 0.00435 D14 -3.13745 0.00012 0.00246 -0.00089 0.00157 -3.13588 D15 -0.00578 0.00047 0.00702 0.00013 0.00714 0.00136 D16 3.13965 -0.00039 -0.00118 0.00084 -0.00035 3.13930 D17 -3.13856 0.00034 -0.00020 0.00065 0.00045 -3.13811 D18 0.00687 -0.00052 -0.00840 0.00136 -0.00704 -0.00017 D19 0.00753 -0.00065 -0.00594 -0.00014 -0.00608 0.00145 D20 -3.13598 -0.00181 -0.00735 0.00064 -0.00671 3.14050 D21 -3.13771 0.00017 0.00187 -0.00082 0.00105 -3.13666 D22 0.00196 -0.00099 0.00045 -0.00003 0.00042 0.00238 D23 -0.00317 0.00054 0.00203 -0.00018 0.00184 -0.00133 D24 3.13458 -0.00009 0.00138 0.00063 0.00201 3.13659 D25 3.14034 0.00170 0.00344 -0.00097 0.00247 -3.14037 D26 -0.00509 0.00107 0.00280 -0.00016 0.00264 -0.00245 D27 -0.32561 0.04224 0.33293 -0.00461 0.32834 0.00274 D28 -2.81574 -0.04108 -0.32928 0.00031 -0.32899 3.13845 D29 2.81401 0.04105 0.33147 -0.00380 0.32770 -3.14148 D30 0.32387 -0.04227 -0.33074 0.00112 -0.32964 -0.00577 D31 -0.00305 -0.00025 0.00089 0.00054 0.00142 -0.00162 D32 3.13928 -0.00032 -0.00158 0.00089 -0.00069 3.13859 D33 -3.14061 0.00041 0.00157 -0.00032 0.00125 -3.13936 D34 0.00172 0.00034 -0.00090 0.00004 -0.00086 0.00086 Item Value Threshold Converged? Maximum Force 0.042267 0.000450 NO RMS Force 0.012726 0.000300 NO Maximum Displacement 0.412087 0.001800 NO RMS Displacement 0.091302 0.001200 NO Predicted change in Energy=-1.420158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000340 -0.000597 -0.000151 2 6 0 0.000660 0.002359 1.512789 3 6 0 1.204925 0.003160 2.233610 4 6 0 1.206073 0.030004 3.627975 5 6 0 0.008259 0.055346 4.353116 6 6 0 -1.191849 0.051131 3.635613 7 6 0 -1.197513 0.024137 2.239182 8 1 0 -2.145335 0.018470 1.698388 9 1 0 -2.112030 0.066179 4.213462 10 6 0 0.013749 0.083801 5.909243 11 8 0 1.153296 0.085187 6.440931 12 8 0 -1.121519 0.108690 6.449013 13 1 0 2.128660 0.028926 4.202171 14 1 0 2.150288 -0.019612 1.688557 15 1 0 -0.985020 -0.274065 -0.399165 16 1 0 0.253385 0.986455 -0.416418 17 1 0 0.732106 -0.711004 -0.407741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512943 0.000000 3 C 2.538181 1.403510 0.000000 4 C 3.823567 2.434707 1.394624 0.000000 5 C 4.353634 2.840831 2.434551 1.400440 0.000000 6 C 3.826375 2.435332 2.777128 2.398028 1.398244 7 C 2.539379 1.401335 2.402537 2.775970 2.433840 8 H 2.736129 2.154066 3.392778 3.867219 3.418612 9 H 4.713621 3.429456 3.863415 3.369557 2.124911 10 C 5.910013 4.397228 3.864671 2.574629 1.556397 11 O 6.544140 5.061820 4.208437 2.813992 2.381381 12 O 6.546808 5.063289 4.815922 3.658160 2.381602 13 H 4.710947 3.429558 2.174668 1.086677 2.125931 14 H 2.734465 2.156915 1.091473 2.157625 3.419618 15 H 1.097083 2.168765 3.435726 4.594693 4.866137 16 H 1.100876 2.180402 2.982440 4.263746 4.865748 17 H 1.098766 2.175394 2.776747 4.130465 4.876168 6 7 8 9 10 6 C 0.000000 7 C 1.396703 0.000000 8 H 2.159408 1.091264 0.000000 9 H 1.086678 2.176210 2.515747 0.000000 10 C 2.573699 3.865238 4.732569 2.719360 0.000000 11 O 3.656594 4.815052 5.777295 3.952763 1.257483 12 O 2.814867 4.211365 4.860532 2.445528 1.257301 13 H 3.368569 3.862224 4.953390 4.240868 2.718447 14 H 3.868581 3.393064 4.295804 4.954782 4.731774 15 H 4.053143 2.663635 2.414879 4.760488 6.397001 16 H 4.402555 3.175433 3.341147 5.279952 6.394232 17 H 4.542155 3.357092 3.639723 5.481665 6.407187 11 12 13 14 15 11 O 0.000000 12 O 2.274952 0.000000 13 H 2.442652 3.952003 0.000000 14 H 4.856958 5.777814 2.514176 0.000000 15 H 7.175540 6.860224 5.564090 3.775379 0.000000 16 H 6.974623 7.056556 5.075912 3.006881 1.767160 17 H 6.907651 7.150028 4.873310 2.623686 1.771866 16 17 16 H 0.000000 17 H 1.763694 0.000000 Stoichiometry C8H7O2(1-) Framework group C1[X(C8H7O2)] Deg. of freedom 45 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 3.588681 -0.000647 0.014099 2 6 0 2.075899 0.001829 -0.007820 3 6 0 1.352237 -1.200731 -0.007829 4 6 0 -0.042380 -1.198454 -0.003914 5 6 0 -0.764925 0.001193 -0.001489 6 6 0 -0.044536 1.199573 -0.004910 7 6 0 1.352160 1.201805 -0.008984 8 1 0 1.895276 2.148299 -0.014448 9 1 0 -0.620315 2.121168 -0.007809 10 6 0 -2.321319 -0.000487 0.001417 11 8 0 -2.855726 -1.138759 0.004510 12 8 0 -2.858664 1.136189 0.007011 13 1 0 -0.618721 -2.119700 -0.005973 14 1 0 1.895291 -2.147504 -0.012962 15 1 0 3.994525 0.980560 -0.261790 16 1 0 3.988061 -0.246218 1.010150 17 1 0 4.006104 -0.740533 -0.682760 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8273150 0.7904497 0.6578286 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.2548867778 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 164 RedAO= T EigKep= 4.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/515595/Gau-19846.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000072 -0.000014 -0.000001 Ang= 0.01 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000056 -0.000008 -0.000046 Ang= 0.01 deg. 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) = -459.571145623 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000124669 0.000026625 -0.000679238 2 6 0.000099485 -0.000025288 0.000199151 3 6 -0.000047759 -0.000047527 -0.000090052 4 6 -0.000053266 0.000055247 0.000287995 5 6 0.000100524 -0.000207670 0.000734873 6 6 -0.000046109 0.000032808 0.000100999 7 6 -0.000060708 0.000007222 0.000081920 8 1 0.000006288 -0.000003540 0.000018500 9 1 -0.000040007 0.000006685 0.000045378 10 6 0.000053558 0.000809877 0.002347181 11 8 -0.000067195 -0.000313941 -0.001818429 12 8 0.000008166 -0.000330569 -0.001808771 13 1 0.000052169 -0.000010849 0.000029787 14 1 0.000001750 0.000000725 0.000028599 15 1 0.000164437 0.000020986 0.000133492 16 1 -0.000083996 -0.000210308 0.000178852 17 1 -0.000212006 0.000189515 0.000209762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347181 RMS 0.000532609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002582292 RMS 0.000421450 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 DE= -1.85D-04 DEPred=-1.42D-03 R= 1.30D-01 Trust test= 1.30D-01 RLast= 5.52D-02 DXMaxT set to 2.10D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00588 0.01422 0.01537 0.02063 Eigenvalues --- 0.02093 0.02100 0.02109 0.02116 0.02123 Eigenvalues --- 0.02131 0.06961 0.06994 0.11452 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16118 0.22000 0.22967 0.24002 0.24997 Eigenvalues --- 0.24999 0.25000 0.26275 0.29372 0.29932 Eigenvalues --- 0.30191 0.31017 0.31198 0.34630 0.34671 Eigenvalues --- 0.35190 0.35196 0.41595 0.41833 0.45332 Eigenvalues --- 0.45470 0.45925 0.46393 0.80818 0.82041 RFO step: Lambda=-4.87112526D-05 EMin= 2.30082311D-03 Quartic linear search produced a step of -0.01252. Iteration 1 RMS(Cart)= 0.00309716 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85905 0.00016 -0.00000 0.00051 0.00051 2.85956 R2 2.07319 -0.00020 -0.00002 -0.00057 -0.00059 2.07259 R3 2.08035 -0.00028 -0.00001 -0.00090 -0.00091 2.07944 R4 2.07637 -0.00034 -0.00002 -0.00103 -0.00105 2.07531 R5 2.65225 -0.00001 0.00001 -0.00007 -0.00006 2.65219 R6 2.64814 0.00010 -0.00000 0.00025 0.00025 2.64838 R7 2.63546 0.00001 -0.00001 0.00008 0.00008 2.63553 R8 2.06259 -0.00001 -0.00000 -0.00003 -0.00003 2.06256 R9 2.64645 -0.00022 0.00000 -0.00050 -0.00049 2.64595 R10 2.05352 0.00006 0.00000 0.00015 0.00015 2.05368 R11 2.64230 -0.00010 -0.00000 -0.00018 -0.00018 2.64211 R12 2.94116 -0.00128 -0.00002 -0.00424 -0.00426 2.93690 R13 2.63939 -0.00009 0.00000 -0.00021 -0.00021 2.63918 R14 2.05352 0.00006 0.00000 0.00015 0.00015 2.05367 R15 2.06219 -0.00001 0.00000 -0.00004 -0.00004 2.06215 R16 2.37630 -0.00083 -0.00002 -0.00074 -0.00076 2.37554 R17 2.37595 -0.00079 -0.00002 -0.00067 -0.00069 2.37526 A1 1.94420 -0.00006 0.00002 -0.00052 -0.00050 1.94370 A2 1.95651 -0.00007 0.00003 -0.00062 -0.00059 1.95592 A3 1.95172 -0.00009 0.00002 -0.00072 -0.00070 1.95102 A4 1.86798 0.00007 -0.00003 0.00064 0.00061 1.86860 A5 1.87783 0.00007 -0.00001 0.00033 0.00032 1.87815 A6 1.86064 0.00010 -0.00004 0.00103 0.00099 1.86162 A7 2.11081 -0.00002 0.00000 -0.00013 -0.00013 2.11069 A8 2.11510 -0.00002 -0.00000 -0.00012 -0.00012 2.11498 A9 2.05716 0.00005 0.00000 0.00024 0.00024 2.05740 A10 2.11088 -0.00003 -0.00000 -0.00004 -0.00004 2.11083 A11 2.07910 0.00004 0.00000 0.00019 0.00019 2.07928 A12 2.09321 -0.00001 0.00000 -0.00014 -0.00014 2.09306 A13 2.11454 -0.00013 -0.00000 -0.00056 -0.00056 2.11398 A14 2.12819 0.00006 0.00000 0.00024 0.00025 2.12844 A15 2.04045 0.00007 -0.00000 0.00031 0.00031 2.04076 A16 2.05822 0.00027 0.00000 0.00097 0.00098 2.05920 A17 2.11183 -0.00012 -0.00000 -0.00043 -0.00044 2.11139 A18 2.11313 -0.00015 -0.00000 -0.00054 -0.00054 2.11259 A19 2.11365 -0.00012 -0.00000 -0.00052 -0.00052 2.11313 A20 2.04191 0.00004 0.00000 0.00014 0.00015 2.04206 A21 2.12761 0.00008 -0.00000 0.00037 0.00037 2.12799 A22 2.11191 -0.00004 -0.00000 -0.00010 -0.00010 2.11181 A23 2.07793 0.00003 0.00000 0.00014 0.00014 2.07807 A24 2.09335 0.00001 0.00000 -0.00004 -0.00004 2.09331 A25 2.01082 -0.00128 -0.00006 -0.00450 -0.00456 2.00626 A26 2.01132 -0.00130 -0.00006 -0.00458 -0.00464 2.00668 A27 2.26103 0.00258 0.00009 0.00912 0.00922 2.27024 D1 2.87086 -0.00002 0.00005 -0.00251 -0.00247 2.86839 D2 -0.28721 -0.00002 0.00004 -0.00284 -0.00281 -0.29002 D3 -1.31963 -0.00001 0.00005 -0.00248 -0.00243 -1.32206 D4 1.80548 -0.00002 0.00004 -0.00281 -0.00277 1.80271 D5 0.76887 0.00000 0.00003 -0.00208 -0.00206 0.76682 D6 -2.38920 -0.00001 0.00002 -0.00241 -0.00239 -2.39159 D7 3.12143 -0.00001 -0.00002 -0.00056 -0.00058 3.12085 D8 -0.02227 -0.00001 -0.00000 -0.00039 -0.00039 -0.02266 D9 -0.00422 -0.00001 -0.00001 -0.00024 -0.00025 -0.00447 D10 3.13527 0.00000 0.00001 -0.00007 -0.00006 3.13521 D11 -3.12126 0.00001 0.00002 0.00047 0.00049 -3.12077 D12 0.02170 0.00001 0.00002 0.00023 0.00025 0.02195 D13 0.00435 0.00000 0.00001 0.00015 0.00015 0.00450 D14 -3.13588 0.00000 0.00001 -0.00009 -0.00008 -3.13596 D15 0.00136 0.00001 0.00000 0.00047 0.00048 0.00184 D16 3.13930 -0.00000 -0.00001 -0.00019 -0.00020 3.13910 D17 -3.13811 0.00000 -0.00001 0.00030 0.00029 -3.13782 D18 -0.00017 -0.00001 -0.00002 -0.00036 -0.00039 -0.00056 D19 0.00145 -0.00001 -0.00000 -0.00059 -0.00059 0.00086 D20 3.14050 -0.00001 -0.00001 -0.00090 -0.00092 3.13958 D21 -3.13666 0.00000 0.00001 0.00004 0.00006 -3.13660 D22 0.00238 0.00000 0.00000 -0.00027 -0.00027 0.00212 D23 -0.00133 0.00001 0.00000 0.00050 0.00050 -0.00082 D24 3.13659 0.00001 -0.00001 0.00022 0.00022 3.13681 D25 -3.14037 0.00001 0.00002 0.00081 0.00083 -3.13954 D26 -0.00245 0.00000 0.00000 0.00054 0.00054 -0.00191 D27 0.00274 -0.00030 0.00036 -0.00015 0.00021 0.00295 D28 3.13845 0.00031 -0.00030 0.00741 0.00711 -3.13762 D29 -3.14148 -0.00029 0.00035 -0.00047 -0.00012 3.14158 D30 -0.00577 0.00031 -0.00031 0.00710 0.00678 0.00101 D31 -0.00162 -0.00001 -0.00001 -0.00029 -0.00029 -0.00192 D32 3.13859 -0.00000 -0.00001 -0.00005 -0.00006 3.13853 D33 -3.13936 -0.00000 0.00001 0.00000 0.00001 -3.13935 D34 0.00086 0.00000 -0.00000 0.00024 0.00024 0.00110 Item Value Threshold Converged? Maximum Force 0.002582 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.013744 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-2.439804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000273 -0.001051 0.000766 2 6 0 0.000708 0.002247 1.513976 3 6 0 1.205028 0.002740 2.234641 4 6 0 1.206293 0.030587 3.629027 5 6 0 0.008359 0.056686 4.353440 6 6 0 -1.192018 0.052951 3.636575 7 6 0 -1.197658 0.025064 2.240270 8 1 0 -2.145467 0.019727 1.699497 9 1 0 -2.112059 0.068811 4.214773 10 6 0 0.013765 0.084996 5.907315 11 8 0 1.155333 0.085703 6.433700 12 8 0 -1.123763 0.102452 6.441740 13 1 0 2.128845 0.029108 4.203432 14 1 0 2.150404 -0.020896 1.689676 15 1 0 -0.984288 -0.276626 -0.397574 16 1 0 0.251391 0.986230 -0.414938 17 1 0 0.733193 -0.710163 -0.405741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513213 0.000000 3 C 2.538299 1.403476 0.000000 4 C 3.823752 2.434683 1.394665 0.000000 5 C 4.353065 2.839996 2.433975 1.400179 0.000000 6 C 3.826522 2.435281 2.777367 2.398427 1.398147 7 C 2.539643 1.401465 2.402796 2.776267 2.433303 8 H 2.736416 2.154250 3.393006 3.867493 3.418150 9 H 4.714062 3.429653 3.863723 3.369870 2.124982 10 C 5.907192 4.394138 3.861918 2.572096 1.554143 11 O 6.536481 5.054088 4.200172 2.805677 2.375683 12 O 6.539043 5.055426 4.809666 3.653174 2.375877 13 H 4.711311 3.429703 2.174918 1.086759 2.125964 14 H 2.734634 2.156988 1.091458 2.157563 3.419066 15 H 1.096769 2.168412 3.435071 4.594186 4.865036 16 H 1.100394 2.179856 2.982775 4.263654 4.864210 17 H 1.098208 2.174713 2.775334 4.129394 4.874756 6 7 8 9 10 6 C 0.000000 7 C 1.396594 0.000000 8 H 2.159268 1.091241 0.000000 9 H 1.086757 2.176398 2.515978 0.000000 10 C 2.571226 3.862429 4.729935 2.717368 0.000000 11 O 3.651717 4.808856 5.771682 3.949654 1.257083 12 O 2.806432 4.202832 4.851762 2.436645 1.256935 13 H 3.368980 3.862595 4.953738 4.241105 2.716598 14 H 3.868804 3.393344 4.296074 4.955073 4.729156 15 H 4.052916 2.663600 2.415340 4.760771 6.393630 16 H 4.401044 3.173911 3.339145 5.278426 6.390585 17 H 4.541926 3.357099 3.640254 5.481917 6.403478 11 12 13 14 15 11 O 0.000000 12 O 2.279171 0.000000 13 H 2.434137 3.949032 0.000000 14 H 4.848432 5.772130 2.514346 0.000000 15 H 7.167675 6.851231 5.563661 3.774693 0.000000 16 H 6.966484 7.048839 5.076441 3.008314 1.766921 17 H 6.898519 7.141192 4.872253 2.621898 1.771373 16 17 16 H 0.000000 17 H 1.763509 0.000000 Stoichiometry C8H7O2(1-) Framework group C1[X(C8H7O2)] Deg. of freedom 45 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 3.586667 -0.000696 0.012953 2 6 0 2.073604 0.001802 -0.008257 3 6 0 1.350111 -1.200822 -0.008928 4 6 0 -0.044542 -1.198664 -0.003665 5 6 0 -0.766379 0.001102 0.000237 6 6 0 -0.046642 1.199762 -0.002360 7 6 0 1.349940 1.201974 -0.007670 8 1 0 1.893023 2.148465 -0.012518 9 1 0 -0.622793 2.121223 -0.003901 10 6 0 -2.320517 -0.000513 0.003415 11 8 0 -2.849607 -1.140827 0.005558 12 8 0 -2.852398 1.138340 0.002282 13 1 0 -0.621080 -2.119881 -0.006398 14 1 0 1.893096 -2.147608 -0.015480 15 1 0 3.991796 0.979955 -0.264711 16 1 0 3.985732 -0.244643 1.008998 17 1 0 4.002818 -0.741275 -0.683051 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8223213 0.7924930 0.6590924 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.5039218977 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 164 RedAO= T EigKep= 4.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/515595/Gau-19846.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000004 0.000002 Ang= 0.00 deg. 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) = -459.571163759 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000002649 -0.000014000 -0.000126093 2 6 0.000032600 -0.000020273 0.000096906 3 6 -0.000036373 -0.000035914 -0.000069285 4 6 0.000001686 0.000003660 -0.000103221 5 6 0.000041456 0.000065817 -0.000181884 6 6 -0.000045010 0.000006243 -0.000182097 7 6 0.000002941 0.000036205 0.000002350 8 1 -0.000004634 -0.000003590 -0.000028783 9 1 0.000059112 -0.000018499 -0.000009353 10 6 0.000003034 -0.000242679 0.000189663 11 8 -0.000476804 0.000086542 0.000215020 12 8 0.000469101 0.000101411 0.000215197 13 1 -0.000051684 0.000010812 -0.000020549 14 1 0.000006385 -0.000000974 -0.000019464 15 1 -0.000002812 -0.000004008 0.000009697 16 1 -0.000013037 0.000012655 -0.000002937 17 1 0.000016689 0.000016592 0.000014833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476804 RMS 0.000123905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627203 RMS 0.000134203 Search for a local minimum. Step number 5 out of a maximum of 88 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 4 5 DE= -1.81D-05 DEPred=-2.44D-05 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 3.5325D-01 5.1320D-02 Trust test= 7.43D-01 RLast= 1.71D-02 DXMaxT set to 2.10D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00583 0.01422 0.01537 0.02063 Eigenvalues --- 0.02093 0.02100 0.02109 0.02116 0.02123 Eigenvalues --- 0.02132 0.06968 0.07002 0.11588 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16115 0.22000 0.22956 0.23955 0.24997 Eigenvalues --- 0.24998 0.25000 0.26101 0.29917 0.30072 Eigenvalues --- 0.30833 0.31260 0.34619 0.34664 0.35005 Eigenvalues --- 0.35191 0.36746 0.41598 0.42417 0.45350 Eigenvalues --- 0.45513 0.45934 0.46509 0.80517 0.80892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.83065623D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78092 0.21908 Iteration 1 RMS(Cart)= 0.00163693 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85956 0.00010 -0.00011 0.00039 0.00028 2.85984 R2 2.07259 0.00000 0.00013 -0.00016 -0.00003 2.07256 R3 2.07944 0.00001 0.00020 -0.00021 -0.00001 2.07944 R4 2.07531 -0.00001 0.00023 -0.00029 -0.00006 2.07525 R5 2.65219 -0.00007 0.00001 -0.00013 -0.00012 2.65207 R6 2.64838 -0.00003 -0.00005 -0.00000 -0.00006 2.64833 R7 2.63553 0.00008 -0.00002 0.00015 0.00014 2.63567 R8 2.06256 0.00002 0.00001 0.00003 0.00003 2.06259 R9 2.64595 0.00010 0.00011 0.00007 0.00018 2.64613 R10 2.05368 -0.00005 -0.00003 -0.00008 -0.00012 2.05356 R11 2.64211 0.00014 0.00004 0.00021 0.00025 2.64236 R12 2.93690 0.00062 0.00093 0.00069 0.00163 2.93853 R13 2.63918 0.00004 0.00005 0.00002 0.00006 2.63924 R14 2.05367 -0.00006 -0.00003 -0.00009 -0.00012 2.05356 R15 2.06215 0.00002 0.00001 0.00003 0.00004 2.06219 R16 2.37554 -0.00034 0.00017 -0.00057 -0.00040 2.37514 R17 2.37526 -0.00033 0.00015 -0.00055 -0.00039 2.37487 A1 1.94370 -0.00001 0.00011 -0.00015 -0.00004 1.94366 A2 1.95592 0.00000 0.00013 -0.00012 0.00001 1.95593 A3 1.95102 -0.00002 0.00015 -0.00022 -0.00007 1.95095 A4 1.86860 0.00000 -0.00013 0.00012 -0.00001 1.86858 A5 1.87815 0.00002 -0.00007 0.00020 0.00013 1.87828 A6 1.86162 0.00001 -0.00022 0.00021 -0.00000 1.86162 A7 2.11069 0.00002 0.00003 0.00004 0.00007 2.11076 A8 2.11498 0.00001 0.00003 0.00002 0.00005 2.11503 A9 2.05740 -0.00003 -0.00005 -0.00007 -0.00012 2.05728 A10 2.11083 0.00002 0.00001 0.00003 0.00004 2.11087 A11 2.07928 -0.00002 -0.00004 -0.00004 -0.00008 2.07920 A12 2.09306 0.00000 0.00003 0.00002 0.00005 2.09311 A13 2.11398 0.00010 0.00012 0.00021 0.00033 2.11431 A14 2.12844 -0.00004 -0.00005 -0.00006 -0.00011 2.12833 A15 2.04076 -0.00006 -0.00007 -0.00015 -0.00022 2.04054 A16 2.05920 -0.00021 -0.00021 -0.00040 -0.00061 2.05859 A17 2.11139 0.00011 0.00010 0.00024 0.00034 2.11173 A18 2.11259 0.00010 0.00012 0.00016 0.00028 2.11286 A19 2.11313 0.00010 0.00011 0.00023 0.00034 2.11348 A20 2.04206 -0.00007 -0.00003 -0.00026 -0.00029 2.04177 A21 2.12799 -0.00003 -0.00008 0.00003 -0.00005 2.12794 A22 2.11181 0.00002 0.00002 0.00001 0.00003 2.11184 A23 2.07807 -0.00003 -0.00003 -0.00010 -0.00013 2.07794 A24 2.09331 0.00001 0.00001 0.00009 0.00010 2.09341 A25 2.00626 0.00031 0.00100 -0.00021 0.00079 2.00705 A26 2.00668 0.00031 0.00102 -0.00023 0.00079 2.00747 A27 2.27024 -0.00063 -0.00202 0.00044 -0.00158 2.26866 D1 2.86839 -0.00001 0.00054 -0.00227 -0.00173 2.86667 D2 -0.29002 -0.00001 0.00061 -0.00255 -0.00194 -0.29195 D3 -1.32206 -0.00001 0.00053 -0.00230 -0.00177 -1.32383 D4 1.80271 -0.00002 0.00061 -0.00259 -0.00198 1.80073 D5 0.76682 -0.00002 0.00045 -0.00227 -0.00182 0.76500 D6 -2.39159 -0.00002 0.00052 -0.00255 -0.00203 -2.39362 D7 3.12085 -0.00001 0.00013 -0.00043 -0.00031 3.12054 D8 -0.02266 -0.00000 0.00009 -0.00015 -0.00007 -0.02273 D9 -0.00447 -0.00000 0.00005 -0.00016 -0.00011 -0.00457 D10 3.13521 0.00000 0.00001 0.00012 0.00014 3.13534 D11 -3.12077 0.00000 -0.00011 0.00020 0.00009 -3.12068 D12 0.02195 0.00001 -0.00006 0.00039 0.00033 0.02228 D13 0.00450 -0.00000 -0.00003 -0.00008 -0.00011 0.00439 D14 -3.13596 0.00000 0.00002 0.00011 0.00013 -3.13583 D15 0.00184 0.00001 -0.00010 0.00033 0.00023 0.00207 D16 3.13910 0.00001 0.00004 0.00023 0.00027 3.13937 D17 -3.13782 0.00000 -0.00006 0.00005 -0.00002 -3.13783 D18 -0.00056 0.00000 0.00009 -0.00006 0.00003 -0.00054 D19 0.00086 -0.00000 0.00013 -0.00025 -0.00012 0.00074 D20 3.13958 -0.00001 0.00020 -0.00034 -0.00014 3.13944 D21 -3.13660 -0.00000 -0.00001 -0.00015 -0.00016 -3.13677 D22 0.00212 -0.00001 0.00006 -0.00024 -0.00018 0.00193 D23 -0.00082 -0.00000 -0.00011 0.00001 -0.00010 -0.00092 D24 3.13681 -0.00001 -0.00005 -0.00026 -0.00030 3.13650 D25 -3.13954 0.00000 -0.00018 0.00010 -0.00008 -3.13962 D26 -0.00191 -0.00001 -0.00012 -0.00017 -0.00029 -0.00220 D27 0.00295 0.00009 -0.00005 -0.00303 -0.00308 -0.00013 D28 -3.13762 -0.00011 -0.00156 -0.00294 -0.00450 3.14106 D29 3.14158 0.00008 0.00003 -0.00312 -0.00310 3.13848 D30 0.00101 -0.00011 -0.00149 -0.00304 -0.00452 -0.00351 D31 -0.00192 0.00001 0.00006 0.00015 0.00022 -0.00170 D32 3.13853 -0.00000 0.00001 -0.00004 -0.00003 3.13851 D33 -3.13935 0.00001 -0.00000 0.00044 0.00044 -3.13891 D34 0.00110 0.00001 -0.00005 0.00024 0.00019 0.00129 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.008982 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-1.915464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000286 -0.000926 0.000256 2 6 0 0.000716 0.002098 1.513612 3 6 0 1.204942 0.002624 2.234315 4 6 0 1.206179 0.030589 3.628771 5 6 0 0.008386 0.056511 4.353604 6 6 0 -1.191886 0.052613 3.636310 7 6 0 -1.197577 0.024873 2.239969 8 1 0 -2.145372 0.019387 1.699128 9 1 0 -2.111883 0.068036 4.214473 10 6 0 0.013751 0.084782 5.908342 11 8 0 1.154660 0.082132 6.435634 12 8 0 -1.123139 0.107205 6.443449 13 1 0 2.128733 0.029384 4.203055 14 1 0 2.150319 -0.020850 1.689311 15 1 0 -0.983795 -0.278260 -0.398067 16 1 0 0.249490 0.986900 -0.415279 17 1 0 0.734555 -0.708530 -0.406309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513360 0.000000 3 C 2.538425 1.403415 0.000000 4 C 3.823960 2.434718 1.394738 0.000000 5 C 4.353735 2.840523 2.434345 1.400272 0.000000 6 C 3.826704 2.435301 2.777206 2.398177 1.398277 7 C 2.539781 1.401434 2.402629 2.776120 2.433680 8 H 2.736417 2.154160 3.392832 3.867368 3.418522 9 H 4.714151 3.429587 3.863500 3.369567 2.124860 10 C 5.908724 4.395526 3.863180 2.573181 1.555004 11 O 6.538723 5.056115 4.202373 2.807809 2.376858 12 O 6.541195 5.057409 4.811207 3.654313 2.377051 13 H 4.711386 3.429622 2.174867 1.086697 2.125858 14 H 2.734668 2.156894 1.091475 2.157673 3.419403 15 H 1.096753 2.168497 3.434952 4.594214 4.865683 16 H 1.100390 2.179987 2.983628 4.264285 4.864771 17 H 1.098175 2.174767 2.774869 4.129237 4.875385 6 7 8 9 10 6 C 0.000000 7 C 1.396627 0.000000 8 H 2.159378 1.091263 0.000000 9 H 1.086695 2.176346 2.516038 0.000000 10 C 2.572299 3.863659 4.731127 2.718049 0.000000 11 O 3.652858 4.810395 5.773096 3.950198 1.256869 12 O 2.808512 4.204945 4.853993 2.438746 1.256726 13 H 3.368716 3.862391 4.953557 4.240807 2.717392 14 H 3.868660 3.393188 4.295891 4.954867 4.730359 15 H 4.053267 2.663987 2.415798 4.761095 6.395130 16 H 4.400661 3.173301 3.337988 5.277782 6.391992 17 H 4.542387 3.357648 3.640976 5.482416 6.404976 11 12 13 14 15 11 O 0.000000 12 O 2.277951 0.000000 13 H 2.436393 3.949695 0.000000 14 H 4.850724 5.773539 2.514338 0.000000 15 H 7.169543 6.853783 5.563524 3.774398 0.000000 16 H 6.969430 7.049831 5.077145 3.009654 1.766895 17 H 6.900277 7.143923 4.871806 2.620862 1.771419 16 17 16 H 0.000000 17 H 1.763477 0.000000 Stoichiometry C8H7O2(1-) Framework group C1[X(C8H7O2)] Deg. of freedom 45 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 3.587476 -0.000668 0.013264 2 6 0 2.074272 0.001784 -0.008314 3 6 0 1.350744 -1.200747 -0.007854 4 6 0 -0.043982 -1.198557 -0.002560 5 6 0 -0.766239 0.001068 -0.000024 6 6 0 -0.046073 1.199619 -0.003873 7 6 0 1.350543 1.201881 -0.008955 8 1 0 1.893694 2.148352 -0.014819 9 1 0 -0.622182 2.121028 -0.006761 10 6 0 -2.321239 -0.000505 0.003008 11 8 0 -2.851179 -1.140190 0.002826 12 8 0 -2.853887 1.137757 0.005721 13 1 0 -0.620401 -2.119778 -0.004175 14 1 0 1.893767 -2.147539 -0.013310 15 1 0 3.992629 0.979196 -0.267062 16 1 0 3.986307 -0.241772 1.010089 17 1 0 4.003700 -0.743268 -0.680488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8240073 0.7918975 0.6587308 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.4414088195 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 164 RedAO= T EigKep= 4.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/515595/Gau-19846.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000058 0.000001 0.000001 Ang= 0.01 deg. 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) = -459.571165790 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000001632 -0.000005134 -0.000034916 2 6 0.000033473 -0.000005139 0.000034950 3 6 -0.000004040 -0.000004529 -0.000020852 4 6 -0.000033981 0.000000781 0.000001669 5 6 0.000029789 0.000009790 -0.000095795 6 6 0.000002885 -0.000001231 -0.000054035 7 6 -0.000023707 0.000008379 0.000027173 8 1 -0.000002635 -0.000003137 0.000000520 9 1 -0.000010316 0.000014524 0.000003519 10 6 0.000003885 -0.000028435 0.000208685 11 8 -0.000077683 0.000022226 -0.000046041 12 8 0.000070605 -0.000000021 -0.000043929 13 1 0.000014337 -0.000016218 -0.000002660 14 1 0.000003176 -0.000000664 0.000004490 15 1 -0.000008432 -0.000011281 0.000002479 16 1 -0.000015017 0.000017109 0.000003922 17 1 0.000019293 0.000002981 0.000010821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208685 RMS 0.000040032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118570 RMS 0.000021683 Search for a local minimum. Step number 6 out of a maximum of 88 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 4 5 6 DE= -2.03D-06 DEPred=-1.92D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-03 DXNew= 3.5325D-01 2.8444D-02 Trust test= 1.06D+00 RLast= 9.48D-03 DXMaxT set to 2.10D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00261 0.00515 0.01422 0.01536 0.02062 Eigenvalues --- 0.02097 0.02100 0.02109 0.02117 0.02127 Eigenvalues --- 0.02156 0.06969 0.07000 0.11920 0.15927 Eigenvalues --- 0.15984 0.16000 0.16000 0.16001 0.16038 Eigenvalues --- 0.16060 0.21998 0.22723 0.23802 0.24976 Eigenvalues --- 0.24997 0.25000 0.25445 0.29923 0.30114 Eigenvalues --- 0.30846 0.31283 0.34344 0.34642 0.34680 Eigenvalues --- 0.35191 0.36390 0.41594 0.42235 0.45393 Eigenvalues --- 0.45517 0.45822 0.46747 0.77270 0.80838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.40564723D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83640 -0.17810 0.34170 Iteration 1 RMS(Cart)= 0.00013865 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85984 0.00002 -0.00022 0.00025 0.00003 2.85987 R2 2.07256 0.00001 0.00021 -0.00021 -0.00000 2.07256 R3 2.07944 0.00001 0.00031 -0.00031 0.00000 2.07944 R4 2.07525 0.00001 0.00037 -0.00038 -0.00001 2.07524 R5 2.65207 -0.00002 0.00004 -0.00005 -0.00001 2.65206 R6 2.64833 0.00001 -0.00007 0.00007 -0.00000 2.64832 R7 2.63567 0.00000 -0.00005 0.00006 0.00001 2.63569 R8 2.06259 0.00000 0.00000 -0.00000 0.00000 2.06259 R9 2.64613 -0.00001 0.00014 -0.00013 0.00001 2.64614 R10 2.05356 0.00001 -0.00003 0.00002 -0.00001 2.05355 R11 2.64236 0.00002 0.00002 0.00000 0.00002 2.64239 R12 2.93853 0.00012 0.00119 -0.00104 0.00014 2.93868 R13 2.63924 -0.00003 0.00006 -0.00006 0.00000 2.63925 R14 2.05356 0.00001 -0.00003 0.00002 -0.00001 2.05355 R15 2.06219 0.00000 0.00001 -0.00000 0.00000 2.06219 R16 2.37514 -0.00009 0.00032 -0.00038 -0.00005 2.37508 R17 2.37487 -0.00008 0.00030 -0.00035 -0.00005 2.37482 A1 1.94366 -0.00000 0.00018 -0.00018 -0.00001 1.94365 A2 1.95593 -0.00001 0.00020 -0.00020 -0.00000 1.95593 A3 1.95095 -0.00002 0.00025 -0.00026 -0.00001 1.95094 A4 1.86858 0.00000 -0.00021 0.00021 0.00000 1.86858 A5 1.87828 0.00001 -0.00013 0.00015 0.00002 1.87830 A6 1.86162 0.00001 -0.00034 0.00034 0.00000 1.86162 A7 2.11076 0.00000 0.00003 -0.00003 0.00001 2.11076 A8 2.11503 -0.00001 0.00003 -0.00003 0.00000 2.11503 A9 2.05728 0.00001 -0.00006 0.00005 -0.00001 2.05727 A10 2.11087 -0.00001 0.00001 -0.00001 0.00000 2.11087 A11 2.07920 0.00001 -0.00005 0.00004 -0.00001 2.07919 A12 2.09311 -0.00000 0.00004 -0.00004 0.00000 2.09312 A13 2.11431 0.00001 0.00014 -0.00011 0.00003 2.11434 A14 2.12833 -0.00001 -0.00007 0.00005 -0.00001 2.12831 A15 2.04054 0.00001 -0.00007 0.00005 -0.00002 2.04052 A16 2.05859 -0.00001 -0.00023 0.00018 -0.00006 2.05853 A17 2.11173 0.00001 0.00009 -0.00006 0.00003 2.11176 A18 2.11286 0.00000 0.00014 -0.00012 0.00002 2.11289 A19 2.11348 0.00001 0.00012 -0.00009 0.00003 2.11351 A20 2.04177 -0.00000 -0.00000 -0.00003 -0.00003 2.04174 A21 2.12794 -0.00001 -0.00012 0.00012 -0.00000 2.12793 A22 2.11184 -0.00001 0.00003 -0.00003 0.00000 2.11184 A23 2.07794 0.00001 -0.00003 0.00002 -0.00001 2.07793 A24 2.09341 0.00000 -0.00000 0.00001 0.00001 2.09342 A25 2.00705 -0.00001 0.00143 -0.00139 0.00004 2.00709 A26 2.00747 -0.00001 0.00146 -0.00142 0.00004 2.00750 A27 2.26866 0.00001 -0.00289 0.00282 -0.00007 2.26859 D1 2.86667 -0.00001 0.00113 -0.00139 -0.00026 2.86640 D2 -0.29195 -0.00001 0.00128 -0.00157 -0.00029 -0.29224 D3 -1.32383 -0.00001 0.00112 -0.00139 -0.00027 -1.32410 D4 1.80073 -0.00002 0.00127 -0.00157 -0.00030 1.80044 D5 0.76500 -0.00001 0.00100 -0.00127 -0.00027 0.76473 D6 -2.39362 -0.00002 0.00115 -0.00145 -0.00030 -2.39392 D7 3.12054 0.00000 0.00025 -0.00029 -0.00004 3.12050 D8 -0.02273 -0.00000 0.00015 -0.00016 -0.00002 -0.02274 D9 -0.00457 0.00000 0.00010 -0.00011 -0.00001 -0.00458 D10 3.13534 -0.00000 -0.00000 0.00001 0.00001 3.13536 D11 -3.12068 0.00000 -0.00018 0.00020 0.00002 -3.12066 D12 0.02228 0.00000 -0.00014 0.00018 0.00004 0.02233 D13 0.00439 0.00000 -0.00003 0.00003 -0.00000 0.00439 D14 -3.13583 -0.00000 0.00001 0.00001 0.00001 -3.13581 D15 0.00207 -0.00001 -0.00020 0.00022 0.00002 0.00209 D16 3.13937 -0.00001 0.00003 -0.00002 0.00001 3.13938 D17 -3.13783 -0.00000 -0.00010 0.00009 -0.00000 -3.13784 D18 -0.00054 -0.00000 0.00013 -0.00014 -0.00001 -0.00055 D19 0.00074 0.00000 0.00022 -0.00023 -0.00001 0.00072 D20 3.13944 0.00000 0.00034 -0.00036 -0.00002 3.13942 D21 -3.13677 0.00001 0.00001 -0.00001 -0.00000 -3.13677 D22 0.00193 0.00001 0.00012 -0.00013 -0.00001 0.00192 D23 -0.00092 0.00000 -0.00016 0.00015 -0.00000 -0.00092 D24 3.13650 0.00001 -0.00002 0.00000 -0.00002 3.13648 D25 -3.13962 0.00000 -0.00027 0.00027 0.00001 -3.13962 D26 -0.00220 0.00001 -0.00014 0.00012 -0.00002 -0.00221 D27 -0.00013 0.00002 0.00043 -0.00052 -0.00009 -0.00022 D28 3.14106 -0.00000 -0.00169 0.00139 -0.00031 3.14075 D29 3.13848 0.00002 0.00055 -0.00065 -0.00010 3.13839 D30 -0.00351 -0.00000 -0.00158 0.00126 -0.00032 -0.00383 D31 -0.00170 -0.00001 0.00006 -0.00005 0.00001 -0.00169 D32 3.13851 -0.00000 0.00002 -0.00003 -0.00001 3.13850 D33 -3.13891 -0.00001 -0.00007 0.00011 0.00003 -3.13888 D34 0.00129 -0.00000 -0.00011 0.00013 0.00001 0.00131 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-3.481813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4034 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4014 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3947 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0915 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4003 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R12 R(5,10) 1.555 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R16 R(10,11) 1.2569 -DE/DX = -0.0001 ! ! R17 R(10,12) 1.2567 -DE/DX = -0.0001 ! ! A1 A(2,1,15) 111.3634 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0663 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.7812 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.0619 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6176 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.6629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9375 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.1822 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8735 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.944 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.1294 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.9266 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.141 -DE/DX = 0.0 ! ! A14 A(3,4,13) 121.9441 -DE/DX = 0.0 ! ! A15 A(5,4,13) 116.9145 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.9485 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.993 -DE/DX = 0.0 ! ! A18 A(6,5,10) 121.0582 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0932 -DE/DX = 0.0 ! ! A20 A(5,6,9) 116.9845 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.9218 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9993 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0571 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9436 -DE/DX = 0.0 ! ! A25 A(5,10,11) 114.9957 -DE/DX = 0.0 ! ! A26 A(5,10,12) 115.0194 -DE/DX = 0.0 ! ! A27 A(11,10,12) 129.9849 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 164.2478 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) -16.7277 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -75.8501 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 103.1744 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 43.8312 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -137.1443 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.7939 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) -1.3021 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.262 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) 179.642 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.8019 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.2768 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2515 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.6698 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1186 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 179.8725 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -179.7846 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -0.0307 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0422 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8766 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.7236 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) 0.1108 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0528 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.7083 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8871 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.126 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -0.0073 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) 179.9696 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 179.8219 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) -0.2011 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0974 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.8232 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.8466 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000286 -0.000926 0.000256 2 6 0 0.000716 0.002098 1.513612 3 6 0 1.204942 0.002624 2.234315 4 6 0 1.206179 0.030589 3.628771 5 6 0 0.008386 0.056511 4.353604 6 6 0 -1.191886 0.052613 3.636310 7 6 0 -1.197577 0.024873 2.239969 8 1 0 -2.145372 0.019387 1.699128 9 1 0 -2.111883 0.068036 4.214473 10 6 0 0.013751 0.084782 5.908342 11 8 0 1.154660 0.082132 6.435634 12 8 0 -1.123139 0.107205 6.443449 13 1 0 2.128733 0.029384 4.203055 14 1 0 2.150319 -0.020850 1.689311 15 1 0 -0.983795 -0.278260 -0.398067 16 1 0 0.249490 0.986900 -0.415279 17 1 0 0.734555 -0.708530 -0.406309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513360 0.000000 3 C 2.538425 1.403415 0.000000 4 C 3.823960 2.434718 1.394738 0.000000 5 C 4.353735 2.840523 2.434345 1.400272 0.000000 6 C 3.826704 2.435301 2.777206 2.398177 1.398277 7 C 2.539781 1.401434 2.402629 2.776120 2.433680 8 H 2.736417 2.154160 3.392832 3.867368 3.418522 9 H 4.714151 3.429587 3.863500 3.369567 2.124860 10 C 5.908724 4.395526 3.863180 2.573181 1.555004 11 O 6.538723 5.056115 4.202373 2.807809 2.376858 12 O 6.541195 5.057409 4.811207 3.654313 2.377051 13 H 4.711386 3.429622 2.174867 1.086697 2.125858 14 H 2.734668 2.156894 1.091475 2.157673 3.419403 15 H 1.096753 2.168497 3.434952 4.594214 4.865683 16 H 1.100390 2.179987 2.983628 4.264285 4.864771 17 H 1.098175 2.174767 2.774869 4.129237 4.875385 6 7 8 9 10 6 C 0.000000 7 C 1.396627 0.000000 8 H 2.159378 1.091263 0.000000 9 H 1.086695 2.176346 2.516038 0.000000 10 C 2.572299 3.863659 4.731127 2.718049 0.000000 11 O 3.652858 4.810395 5.773096 3.950198 1.256869 12 O 2.808512 4.204945 4.853993 2.438746 1.256726 13 H 3.368716 3.862391 4.953557 4.240807 2.717392 14 H 3.868660 3.393188 4.295891 4.954867 4.730359 15 H 4.053267 2.663987 2.415798 4.761095 6.395130 16 H 4.400661 3.173301 3.337988 5.277782 6.391992 17 H 4.542387 3.357648 3.640976 5.482416 6.404976 11 12 13 14 15 11 O 0.000000 12 O 2.277951 0.000000 13 H 2.436393 3.949695 0.000000 14 H 4.850724 5.773539 2.514338 0.000000 15 H 7.169543 6.853783 5.563524 3.774398 0.000000 16 H 6.969430 7.049831 5.077145 3.009654 1.766895 17 H 6.900277 7.143923 4.871806 2.620862 1.771419 16 17 16 H 0.000000 17 H 1.763477 0.000000 Stoichiometry C8H7O2(1-) Framework group C1[X(C8H7O2)] Deg. of freedom 45 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 3.587476 -0.000668 0.013264 2 6 0 2.074272 0.001784 -0.008314 3 6 0 1.350744 -1.200747 -0.007854 4 6 0 -0.043982 -1.198557 -0.002560 5 6 0 -0.766239 0.001068 -0.000024 6 6 0 -0.046073 1.199619 -0.003873 7 6 0 1.350543 1.201881 -0.008955 8 1 0 1.893694 2.148352 -0.014819 9 1 0 -0.622182 2.121028 -0.006761 10 6 0 -2.321239 -0.000505 0.003008 11 8 0 -2.851179 -1.140190 0.002826 12 8 0 -2.853887 1.137757 0.005721 13 1 0 -0.620401 -2.119778 -0.004175 14 1 0 1.893767 -2.147539 -0.013310 15 1 0 3.992629 0.979196 -0.267062 16 1 0 3.986307 -0.241772 1.010089 17 1 0 4.003700 -0.743268 -0.680488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8240073 0.7918975 0.6587308 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.87911 -18.87905 -10.07883 -10.06977 -10.06278 Alpha occ. eigenvalues -- -10.04973 -10.04929 -10.03408 -10.03363 -10.02179 Alpha occ. eigenvalues -- -0.81058 -0.72627 -0.70984 -0.63375 -0.59614 Alpha occ. eigenvalues -- -0.55386 -0.45778 -0.44185 -0.37381 -0.32255 Alpha occ. eigenvalues -- -0.32001 -0.30883 -0.28510 -0.27252 -0.26502 Alpha occ. eigenvalues -- -0.24153 -0.22018 -0.19973 -0.19677 -0.17889 Alpha occ. eigenvalues -- -0.17571 -0.10630 -0.08746 -0.03769 -0.03242 Alpha occ. eigenvalues -- -0.02413 Alpha virt. eigenvalues -- 0.13594 0.14473 0.20981 0.23955 0.24998 Alpha virt. eigenvalues -- 0.25598 0.28540 0.29304 0.32368 0.34446 Alpha virt. eigenvalues -- 0.35253 0.35470 0.42561 0.46370 0.46582 Alpha virt. eigenvalues -- 0.47666 0.50023 0.55034 0.56655 0.63411 Alpha virt. eigenvalues -- 0.64172 0.65009 0.68748 0.70675 0.71794 Alpha virt. eigenvalues -- 0.72318 0.73671 0.73792 0.75895 0.76739 Alpha virt. eigenvalues -- 0.79738 0.80483 0.81781 0.84038 0.85521 Alpha virt. eigenvalues -- 0.86662 0.87391 0.88645 0.93869 0.93986 Alpha virt. eigenvalues -- 0.96138 0.97330 0.98404 0.99983 1.00443 Alpha virt. eigenvalues -- 1.01670 1.05071 1.06745 1.10289 1.12980 Alpha virt. eigenvalues -- 1.13896 1.14562 1.18779 1.23271 1.25357 Alpha virt. eigenvalues -- 1.28240 1.28959 1.30608 1.32651 1.38817 Alpha virt. eigenvalues -- 1.40513 1.46074 1.47614 1.50549 1.53645 Alpha virt. eigenvalues -- 1.54387 1.59981 1.60135 1.62043 1.62619 Alpha virt. eigenvalues -- 1.65994 1.68481 1.74883 1.87877 1.93016 Alpha virt. eigenvalues -- 1.93316 1.94749 1.96473 2.00087 2.01716 Alpha virt. eigenvalues -- 2.02669 2.05131 2.06167 2.10110 2.12622 Alpha virt. eigenvalues -- 2.15082 2.15593 2.17387 2.18745 2.25368 Alpha virt. eigenvalues -- 2.26593 2.28228 2.29207 2.30958 2.33583 Alpha virt. eigenvalues -- 2.40479 2.42496 2.44715 2.45934 2.47628 Alpha virt. eigenvalues -- 2.52153 2.54460 2.69415 2.70008 2.75719 Alpha virt. eigenvalues -- 2.78957 2.81004 2.87715 2.92425 2.95582 Alpha virt. eigenvalues -- 2.96665 3.03441 3.07407 3.13285 3.16135 Alpha virt. eigenvalues -- 3.32568 3.33827 3.57576 4.10040 4.22545 Alpha virt. eigenvalues -- 4.25949 4.27485 4.35282 4.46952 4.50292 Alpha virt. eigenvalues -- 4.64304 4.65328 4.87268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259945 0.338794 -0.072609 0.006807 0.000094 0.007631 2 C 0.338794 4.646982 0.539264 -0.019759 -0.029539 -0.023946 3 C -0.072609 0.539264 5.098784 0.425175 -0.031928 -0.051488 4 C 0.006807 -0.019759 0.425175 5.159830 0.484720 -0.096535 5 C 0.000094 -0.029539 -0.031928 0.484720 5.218630 0.488004 6 C 0.007631 -0.023946 -0.051488 -0.096535 0.488004 5.166641 7 C -0.061267 0.553485 -0.026588 -0.050479 -0.032252 0.421170 8 H -0.013051 -0.052557 0.007055 0.000528 0.003724 -0.048052 9 H -0.000170 0.003564 0.000692 0.007485 -0.039617 0.326549 10 C 0.000003 -0.000066 0.005366 -0.022543 0.191629 -0.022825 11 O 0.000000 -0.000023 0.001273 0.003732 -0.144703 0.005794 12 O 0.000000 -0.000022 -0.000047 0.005688 -0.145004 0.004043 13 H -0.000163 0.003393 -0.048750 0.326724 -0.039196 0.007528 14 H -0.010628 -0.059215 0.345136 -0.046536 0.003862 0.000602 15 H 0.356279 -0.027121 0.003498 -0.000137 0.000021 -0.000115 16 H 0.355538 -0.027462 -0.002000 -0.000091 0.000045 -0.000142 17 H 0.356867 -0.027209 -0.002439 -0.000050 0.000029 -0.000150 7 8 9 10 11 12 1 C -0.061267 -0.013051 -0.000170 0.000003 0.000000 0.000000 2 C 0.553485 -0.052557 0.003564 -0.000066 -0.000023 -0.000022 3 C -0.026588 0.007055 0.000692 0.005366 0.001273 -0.000047 4 C -0.050479 0.000528 0.007485 -0.022543 0.003732 0.005688 5 C -0.032252 0.003724 -0.039617 0.191629 -0.144703 -0.145004 6 C 0.421170 -0.048052 0.326549 -0.022825 0.005794 0.004043 7 C 5.084307 0.340806 -0.048588 0.005371 -0.000048 0.001281 8 H 0.340806 0.687423 -0.005005 -0.000052 0.000001 0.000007 9 H -0.048588 -0.005005 0.609215 -0.005775 0.000454 0.028440 10 C 0.005371 -0.000052 -0.005775 4.342983 0.508119 0.509099 11 O -0.000048 0.000001 0.000454 0.508119 8.315194 -0.090723 12 O 0.001281 0.000007 0.028440 0.509099 -0.090723 8.314313 13 H 0.000678 0.000027 -0.000251 -0.005759 0.028493 0.000452 14 H 0.006525 -0.000213 0.000027 -0.000055 0.000008 0.000001 15 H -0.002831 0.008069 -0.000005 0.000000 0.000000 0.000000 16 H -0.000752 0.000317 0.000002 -0.000000 -0.000000 -0.000000 17 H 0.001952 0.000075 0.000003 0.000000 0.000000 0.000000 13 14 15 16 17 1 C -0.000163 -0.010628 0.356279 0.355538 0.356867 2 C 0.003393 -0.059215 -0.027121 -0.027462 -0.027209 3 C -0.048750 0.345136 0.003498 -0.002000 -0.002439 4 C 0.326724 -0.046536 -0.000137 -0.000091 -0.000050 5 C -0.039196 0.003862 0.000021 0.000045 0.000029 6 C 0.007528 0.000602 -0.000115 -0.000142 -0.000150 7 C 0.000678 0.006525 -0.002831 -0.000752 0.001952 8 H 0.000027 -0.000213 0.008069 0.000317 0.000075 9 H -0.000251 0.000027 -0.000005 0.000002 0.000003 10 C -0.005759 -0.000055 0.000000 -0.000000 0.000000 11 O 0.028493 0.000008 0.000000 -0.000000 0.000000 12 O 0.000452 0.000001 0.000000 -0.000000 0.000000 13 H 0.608590 -0.005088 0.000003 0.000001 -0.000003 14 H -0.005088 0.689427 0.000039 0.001195 0.004398 15 H 0.000003 0.000039 0.596319 -0.034143 -0.029879 16 H 0.000001 0.001195 -0.034143 0.612013 -0.039323 17 H -0.000003 0.004398 -0.029879 -0.039323 0.604063 Mulliken charges: 1 1 C -0.524071 2 C 0.181436 3 C -0.190394 4 C -0.184560 5 C 0.071479 6 C -0.184709 7 C -0.192769 8 H 0.070897 9 H 0.122978 10 C 0.494506 11 O -0.627571 12 O -0.627530 13 H 0.123322 14 H 0.070516 15 H 0.130004 16 H 0.134801 17 H 0.131665 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.127600 2 C 0.181436 3 C -0.119878 4 C -0.061238 5 C 0.071479 6 C -0.061731 7 C -0.121872 10 C 0.494506 11 O -0.627571 12 O -0.627530 Electronic spatial extent (au): = 1678.8978 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.4993 Y= -0.0145 Z= 0.0027 Tot= 10.4993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.1901 YY= -65.3361 ZZ= -60.6148 XY= -0.0460 XZ= 0.0978 YZ= -0.0124 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4764 YY= 9.3775 ZZ= 14.0989 XY= -0.0460 XZ= 0.0978 YZ= -0.0124 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.9504 YYY= 0.2281 ZZZ= 0.4218 XYY= 16.2099 XXY= -0.1180 XXZ= -0.1411 XZZ= -9.0220 YZZ= -0.2782 YYZ= -0.3415 XYZ= 0.0391 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2111.4225 YYYY= -417.8381 ZZZZ= -65.9928 XXXY= -0.1832 XXXZ= 0.2685 YYYX= 0.8899 YYYZ= -0.0156 ZZZX= 1.2802 ZZZY= 0.0005 XXYY= -417.6997 XXZZ= -296.6223 YYZZ= -85.2447 XXYZ= -0.0425 YYXZ= -1.1546 ZZXY= -1.0747 N-N= 4.694414088195D+02 E-N=-2.023068187890D+03 KE= 4.554195613724D+02 B after Tr= -0.000576 -0.001522 0.000340 Rot= 1.000000 0.000090 -0.000035 -0.000670 Ang= 0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 C,5,B9,4,A8,3,D7,0 O,10,B10,5,A9,4,D8,0 O,10,B11,5,A10,4,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.5133596 B2=1.40341472 B3=1.39473757 B4=1.40027183 B5=1.39827698 B6=1.4014344 B7=1.09126274 B8=1.08669452 B9=1.55500395 B10=1.25686883 B11=1.25672628 B12=1.08669691 B13=1.09147541 B14=1.09675279 B15=1.1003901 B16=1.0981748 A1=120.93745725 A2=120.94398404 A3=121.14096557 A4=117.94854202 A5=117.87346314 A6=119.0570648 A7=121.92176357 A8=120.99303386 A9=114.99571197 A10=115.01940126 A11=116.91451203 A12=119.92657588 A13=111.36337501 A14=112.06633614 A15=111.78122012 D1=178.7939397 D2=0.11862488 D3=0.04220509 D4=-0.26196656 D5=-179.66977218 D6=-179.84655317 D7=179.8766382 D8=-0.0073295 D9=179.96958373 D10=-179.72358661 D11=-179.78455503 D12=164.24784777 D13=-75.85005393 D14=43.83124444 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C8H7O2(1-)\BESSELMAN\13-Sep- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H7O2(-1)\\-1,1 \C,-0.000285592,-0.0009263448,0.000256107\C,0.0007156148,0.0020981658, 1.5136123578\C,1.204941824,0.0026236987,2.2343146725\C,1.2061786588,0. 0305887509,3.628771307\C,0.0083861257,0.056510994,4.3536038949\C,-1.19 18856094,0.0526134965,3.6363096174\C,-1.1975770039,0.02487308,2.239969 3496\H,-2.1453720181,0.0193865797,1.6991284494\H,-2.1118826862,0.06803 61331,4.2144726639\C,0.0137508875,0.0847817877,5.9083415826\O,1.154660 4098,0.0821317161,6.4356343831\O,-1.1231388421,0.1072053325,6.44344892 9\H,2.1287331595,0.0293835945,4.2030551378\H,2.150319439,-0.0208503332 ,1.6893112819\H,-0.9837954024,-0.2782602802,-0.3980666537\H,0.24948955 78,0.986900373,-0.4152786258\H,0.7345545687,-0.7085296019,-0.406309344 5\\Version=ES64L-G16RevC.01\State=1-A\HF=-459.5711658\RMSD=4.900e-09\R MSF=4.003e-05\Dipole=-0.0042936,-0.0660896,-4.1302173\Quadrupole=6.972 1582,10.4719626,-17.4441208,0.0415208,-0.094676,-0.52604\PG=C01 [X(C8H 7O2)]\\@ The archive entry for this job was punched. IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 18 minutes 45.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 35.2 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 13 07:16:35 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/515595/Gau-19846.chk" ---------- C8H7O2(-1) ---------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.000285592,-0.0009263448,0.000256107 C,0,0.0007156148,0.0020981658,1.5136123578 C,0,1.204941824,0.0026236987,2.2343146725 C,0,1.2061786588,0.0305887509,3.628771307 C,0,0.0083861257,0.056510994,4.3536038949 C,0,-1.1918856094,0.0526134965,3.6363096174 C,0,-1.1975770039,0.02487308,2.2399693496 H,0,-2.1453720181,0.0193865797,1.6991284494 H,0,-2.1118826862,0.0680361331,4.2144726639 C,0,0.0137508875,0.0847817877,5.9083415826 O,0,1.1546604098,0.0821317161,6.4356343831 O,0,-1.1231388421,0.1072053325,6.443448929 H,0,2.1287331595,0.0293835945,4.2030551378 H,0,2.150319439,-0.0208503332,1.6893112819 H,0,-0.9837954024,-0.2782602802,-0.3980666537 H,0,0.2494895578,0.986900373,-0.4152786258 H,0,0.7345545687,-0.7085296019,-0.4063093445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0968 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.1004 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4034 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4014 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3947 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4003 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0867 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3983 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.555 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3966 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0867 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.2569 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.2567 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.3634 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 112.0663 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.7812 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.0619 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.6176 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 106.6629 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9375 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.1822 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.8735 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.944 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 119.1294 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 119.9266 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.141 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 121.9441 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 116.9145 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.9485 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.993 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 121.0582 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.0932 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 116.9845 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.9218 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.9993 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.0571 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.9436 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 114.9957 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 115.0194 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 129.9849 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 164.2478 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) -16.7277 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -75.8501 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) 103.1744 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 43.8312 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) -137.1443 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.7939 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,14) -1.3021 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.262 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,14) 179.642 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -178.8019 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 1.2768 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.2515 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.6698 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.1186 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 179.8725 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -179.7846 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) -0.0307 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0422 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.8766 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -179.7236 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,10) 0.1108 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0528 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.7083 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.8871 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.126 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) -0.0073 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,12) 179.9696 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) 179.8219 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,12) -0.2011 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.0974 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 179.8232 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) -179.8466 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.0741 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000286 -0.000926 0.000256 2 6 0 0.000716 0.002098 1.513612 3 6 0 1.204942 0.002624 2.234315 4 6 0 1.206179 0.030589 3.628771 5 6 0 0.008386 0.056511 4.353604 6 6 0 -1.191886 0.052613 3.636310 7 6 0 -1.197577 0.024873 2.239969 8 1 0 -2.145372 0.019387 1.699128 9 1 0 -2.111883 0.068036 4.214473 10 6 0 0.013751 0.084782 5.908342 11 8 0 1.154660 0.082132 6.435634 12 8 0 -1.123139 0.107205 6.443449 13 1 0 2.128733 0.029384 4.203055 14 1 0 2.150319 -0.020850 1.689311 15 1 0 -0.983795 -0.278260 -0.398067 16 1 0 0.249490 0.986900 -0.415279 17 1 0 0.734555 -0.708530 -0.406309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513360 0.000000 3 C 2.538425 1.403415 0.000000 4 C 3.823960 2.434718 1.394738 0.000000 5 C 4.353735 2.840523 2.434345 1.400272 0.000000 6 C 3.826704 2.435301 2.777206 2.398177 1.398277 7 C 2.539781 1.401434 2.402629 2.776120 2.433680 8 H 2.736417 2.154160 3.392832 3.867368 3.418522 9 H 4.714151 3.429587 3.863500 3.369567 2.124860 10 C 5.908724 4.395526 3.863180 2.573181 1.555004 11 O 6.538723 5.056115 4.202373 2.807809 2.376858 12 O 6.541195 5.057409 4.811207 3.654313 2.377051 13 H 4.711386 3.429622 2.174867 1.086697 2.125858 14 H 2.734668 2.156894 1.091475 2.157673 3.419403 15 H 1.096753 2.168497 3.434952 4.594214 4.865683 16 H 1.100390 2.179987 2.983628 4.264285 4.864771 17 H 1.098175 2.174767 2.774869 4.129237 4.875385 6 7 8 9 10 6 C 0.000000 7 C 1.396627 0.000000 8 H 2.159378 1.091263 0.000000 9 H 1.086695 2.176346 2.516038 0.000000 10 C 2.572299 3.863659 4.731127 2.718049 0.000000 11 O 3.652858 4.810395 5.773096 3.950198 1.256869 12 O 2.808512 4.204945 4.853993 2.438746 1.256726 13 H 3.368716 3.862391 4.953557 4.240807 2.717392 14 H 3.868660 3.393188 4.295891 4.954867 4.730359 15 H 4.053267 2.663987 2.415798 4.761095 6.395130 16 H 4.400661 3.173301 3.337988 5.277782 6.391992 17 H 4.542387 3.357648 3.640976 5.482416 6.404976 11 12 13 14 15 11 O 0.000000 12 O 2.277951 0.000000 13 H 2.436393 3.949695 0.000000 14 H 4.850724 5.773539 2.514338 0.000000 15 H 7.169543 6.853783 5.563524 3.774398 0.000000 16 H 6.969430 7.049831 5.077145 3.009654 1.766895 17 H 6.900277 7.143923 4.871806 2.620862 1.771419 16 17 16 H 0.000000 17 H 1.763477 0.000000 Stoichiometry C8H7O2(1-) Framework group C1[X(C8H7O2)] Deg. of freedom 45 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 3.587476 -0.000668 0.013264 2 6 0 2.074272 0.001784 -0.008314 3 6 0 1.350744 -1.200747 -0.007854 4 6 0 -0.043982 -1.198557 -0.002560 5 6 0 -0.766239 0.001068 -0.000024 6 6 0 -0.046073 1.199619 -0.003873 7 6 0 1.350543 1.201881 -0.008955 8 1 0 1.893694 2.148352 -0.014819 9 1 0 -0.622182 2.121028 -0.006761 10 6 0 -2.321239 -0.000505 0.003008 11 8 0 -2.851179 -1.140190 0.002826 12 8 0 -2.853887 1.137757 0.005721 13 1 0 -0.620401 -2.119778 -0.004175 14 1 0 1.893767 -2.147539 -0.013310 15 1 0 3.992629 0.979196 -0.267062 16 1 0 3.986307 -0.241772 1.010089 17 1 0 4.003700 -0.743268 -0.680488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8240073 0.7918975 0.6587308 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.4414088195 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 164 RedAO= T EigKep= 4.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/515595/Gau-19846.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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) = -459.571165790 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 **** Warning!!: The largest alpha MO coefficient is 0.11103206D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=103430449. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.53D-15 1.85D-09 XBig12= 1.41D+02 7.94D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.53D-15 1.85D-09 XBig12= 3.27D+01 1.37D+00. 51 vectors produced by pass 2 Test12= 8.53D-15 1.85D-09 XBig12= 2.46D-01 1.56D-01. 51 vectors produced by pass 3 Test12= 8.53D-15 1.85D-09 XBig12= 1.87D-03 9.16D-03. 51 vectors produced by pass 4 Test12= 8.53D-15 1.85D-09 XBig12= 3.86D-06 2.97D-04. 40 vectors produced by pass 5 Test12= 8.53D-15 1.85D-09 XBig12= 2.97D-09 9.43D-06. 7 vectors produced by pass 6 Test12= 8.53D-15 1.85D-09 XBig12= 2.10D-12 1.60D-07. 2 vectors produced by pass 7 Test12= 8.53D-15 1.85D-09 XBig12= 1.59D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 304 with 54 vectors. Isotropic polarizability for W= 0.000000 86.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.87911 -18.87905 -10.07883 -10.06977 -10.06278 Alpha occ. eigenvalues -- -10.04973 -10.04929 -10.03408 -10.03363 -10.02179 Alpha occ. eigenvalues -- -0.81058 -0.72627 -0.70984 -0.63375 -0.59614 Alpha occ. eigenvalues -- -0.55386 -0.45778 -0.44185 -0.37381 -0.32255 Alpha occ. eigenvalues -- -0.32001 -0.30883 -0.28510 -0.27252 -0.26502 Alpha occ. eigenvalues -- -0.24153 -0.22018 -0.19973 -0.19677 -0.17889 Alpha occ. eigenvalues -- -0.17571 -0.10630 -0.08746 -0.03769 -0.03242 Alpha occ. eigenvalues -- -0.02413 Alpha virt. eigenvalues -- 0.13594 0.14473 0.20981 0.23955 0.24998 Alpha virt. eigenvalues -- 0.25598 0.28540 0.29304 0.32368 0.34446 Alpha virt. eigenvalues -- 0.35253 0.35470 0.42561 0.46370 0.46582 Alpha virt. eigenvalues -- 0.47666 0.50023 0.55034 0.56655 0.63411 Alpha virt. eigenvalues -- 0.64172 0.65009 0.68748 0.70675 0.71794 Alpha virt. eigenvalues -- 0.72318 0.73671 0.73792 0.75895 0.76739 Alpha virt. eigenvalues -- 0.79738 0.80483 0.81781 0.84038 0.85521 Alpha virt. eigenvalues -- 0.86662 0.87391 0.88645 0.93869 0.93986 Alpha virt. eigenvalues -- 0.96138 0.97330 0.98404 0.99983 1.00443 Alpha virt. eigenvalues -- 1.01670 1.05071 1.06745 1.10289 1.12980 Alpha virt. eigenvalues -- 1.13896 1.14562 1.18779 1.23271 1.25357 Alpha virt. eigenvalues -- 1.28240 1.28959 1.30608 1.32651 1.38817 Alpha virt. eigenvalues -- 1.40513 1.46074 1.47614 1.50549 1.53645 Alpha virt. eigenvalues -- 1.54387 1.59981 1.60135 1.62043 1.62619 Alpha virt. eigenvalues -- 1.65994 1.68481 1.74883 1.87877 1.93016 Alpha virt. eigenvalues -- 1.93316 1.94749 1.96473 2.00087 2.01716 Alpha virt. eigenvalues -- 2.02669 2.05131 2.06167 2.10110 2.12622 Alpha virt. eigenvalues -- 2.15082 2.15593 2.17387 2.18745 2.25368 Alpha virt. eigenvalues -- 2.26593 2.28228 2.29207 2.30958 2.33583 Alpha virt. eigenvalues -- 2.40479 2.42496 2.44715 2.45934 2.47628 Alpha virt. eigenvalues -- 2.52153 2.54460 2.69415 2.70008 2.75719 Alpha virt. eigenvalues -- 2.78957 2.81004 2.87715 2.92425 2.95582 Alpha virt. eigenvalues -- 2.96665 3.03441 3.07407 3.13285 3.16135 Alpha virt. eigenvalues -- 3.32568 3.33827 3.57576 4.10040 4.22545 Alpha virt. eigenvalues -- 4.25949 4.27485 4.35282 4.46952 4.50292 Alpha virt. eigenvalues -- 4.64304 4.65328 4.87268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259945 0.338794 -0.072609 0.006807 0.000094 0.007631 2 C 0.338794 4.646983 0.539264 -0.019759 -0.029539 -0.023946 3 C -0.072609 0.539264 5.098784 0.425175 -0.031928 -0.051488 4 C 0.006807 -0.019759 0.425175 5.159830 0.484720 -0.096535 5 C 0.000094 -0.029539 -0.031928 0.484720 5.218630 0.488004 6 C 0.007631 -0.023946 -0.051488 -0.096535 0.488004 5.166641 7 C -0.061267 0.553485 -0.026588 -0.050479 -0.032252 0.421170 8 H -0.013051 -0.052557 0.007055 0.000528 0.003724 -0.048052 9 H -0.000170 0.003564 0.000692 0.007485 -0.039617 0.326549 10 C 0.000003 -0.000066 0.005366 -0.022543 0.191629 -0.022825 11 O 0.000000 -0.000023 0.001273 0.003732 -0.144703 0.005794 12 O 0.000000 -0.000022 -0.000047 0.005688 -0.145004 0.004043 13 H -0.000163 0.003393 -0.048750 0.326724 -0.039196 0.007528 14 H -0.010628 -0.059215 0.345136 -0.046536 0.003862 0.000602 15 H 0.356279 -0.027121 0.003498 -0.000137 0.000021 -0.000115 16 H 0.355538 -0.027462 -0.002000 -0.000091 0.000045 -0.000142 17 H 0.356867 -0.027209 -0.002439 -0.000050 0.000029 -0.000150 7 8 9 10 11 12 1 C -0.061267 -0.013051 -0.000170 0.000003 0.000000 0.000000 2 C 0.553485 -0.052557 0.003564 -0.000066 -0.000023 -0.000022 3 C -0.026588 0.007055 0.000692 0.005366 0.001273 -0.000047 4 C -0.050479 0.000528 0.007485 -0.022543 0.003732 0.005688 5 C -0.032252 0.003724 -0.039617 0.191629 -0.144703 -0.145004 6 C 0.421170 -0.048052 0.326549 -0.022825 0.005794 0.004043 7 C 5.084307 0.340806 -0.048588 0.005371 -0.000048 0.001281 8 H 0.340806 0.687423 -0.005005 -0.000052 0.000001 0.000007 9 H -0.048588 -0.005005 0.609215 -0.005775 0.000454 0.028440 10 C 0.005371 -0.000052 -0.005775 4.342983 0.508119 0.509099 11 O -0.000048 0.000001 0.000454 0.508119 8.315194 -0.090723 12 O 0.001281 0.000007 0.028440 0.509099 -0.090723 8.314313 13 H 0.000678 0.000027 -0.000251 -0.005759 0.028493 0.000452 14 H 0.006525 -0.000213 0.000027 -0.000055 0.000008 0.000001 15 H -0.002831 0.008069 -0.000005 0.000000 0.000000 0.000000 16 H -0.000752 0.000317 0.000002 -0.000000 -0.000000 -0.000000 17 H 0.001952 0.000075 0.000003 0.000000 0.000000 0.000000 13 14 15 16 17 1 C -0.000163 -0.010628 0.356279 0.355538 0.356867 2 C 0.003393 -0.059215 -0.027121 -0.027462 -0.027209 3 C -0.048750 0.345136 0.003498 -0.002000 -0.002439 4 C 0.326724 -0.046536 -0.000137 -0.000091 -0.000050 5 C -0.039196 0.003862 0.000021 0.000045 0.000029 6 C 0.007528 0.000602 -0.000115 -0.000142 -0.000150 7 C 0.000678 0.006525 -0.002831 -0.000752 0.001952 8 H 0.000027 -0.000213 0.008069 0.000317 0.000075 9 H -0.000251 0.000027 -0.000005 0.000002 0.000003 10 C -0.005759 -0.000055 0.000000 -0.000000 0.000000 11 O 0.028493 0.000008 0.000000 -0.000000 0.000000 12 O 0.000452 0.000001 0.000000 -0.000000 0.000000 13 H 0.608590 -0.005088 0.000003 0.000001 -0.000003 14 H -0.005088 0.689427 0.000039 0.001195 0.004398 15 H 0.000003 0.000039 0.596319 -0.034143 -0.029879 16 H 0.000001 0.001195 -0.034143 0.612013 -0.039323 17 H -0.000003 0.004398 -0.029879 -0.039323 0.604063 Mulliken charges: 1 1 C -0.524071 2 C 0.181435 3 C -0.190394 4 C -0.184559 5 C 0.071479 6 C -0.184709 7 C -0.192769 8 H 0.070897 9 H 0.122978 10 C 0.494505 11 O -0.627571 12 O -0.627530 13 H 0.123322 14 H 0.070516 15 H 0.130004 16 H 0.134802 17 H 0.131665 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.127600 2 C 0.181435 3 C -0.119878 4 C -0.061238 5 C 0.071479 6 C -0.061731 7 C -0.121873 10 C 0.494505 11 O -0.627571 12 O -0.627530 APT charges: 1 1 C 0.162999 2 C -0.002558 3 C -0.028059 4 C -0.060396 5 C -0.106963 6 C -0.055178 7 C -0.029072 8 H -0.040169 9 H 0.054237 10 C 1.132240 11 O -0.924667 12 O -0.925032 13 H 0.054224 14 H -0.039275 15 H -0.043125 16 H -0.087338 17 H -0.061867 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029331 2 C -0.002558 3 C -0.067334 4 C -0.006172 5 C -0.106963 6 C -0.000942 7 C -0.069241 10 C 1.132240 11 O -0.924667 12 O -0.925032 Electronic spatial extent (au): = 1678.8978 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.4993 Y= -0.0145 Z= 0.0027 Tot= 10.4993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.1901 YY= -65.3361 ZZ= -60.6148 XY= -0.0460 XZ= 0.0978 YZ= -0.0124 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4764 YY= 9.3775 ZZ= 14.0989 XY= -0.0460 XZ= 0.0978 YZ= -0.0124 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.9503 YYY= 0.2281 ZZZ= 0.4218 XYY= 16.2099 XXY= -0.1180 XXZ= -0.1411 XZZ= -9.0220 YZZ= -0.2782 YYZ= -0.3415 XYZ= 0.0391 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2111.4224 YYYY= -417.8381 ZZZZ= -65.9928 XXXY= -0.1832 XXXZ= 0.2685 YYYX= 0.8899 YYYZ= -0.0156 ZZZX= 1.2802 ZZZY= 0.0005 XXYY= -417.6997 XXZZ= -296.6223 YYZZ= -85.2447 XXYZ= -0.0425 YYXZ= -1.1546 ZZXY= -1.0747 N-N= 4.694414088195D+02 E-N=-2.023068184708D+03 KE= 4.554195597340D+02 Exact polarizability: 124.528 -0.442 96.641 0.322 -0.014 38.447 Approx polarizability: 181.445 -0.772 178.242 0.268 -0.018 57.850 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 --- -4.4851 -3.2050 -1.6107 -0.0009 -0.0008 0.0001 Low frequencies --- 10.9648 72.0234 106.4717 Diagonal vibrational polarizability: 12.6623545 15.6153121 10.8426001 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 -- 10.9245 72.0212 106.4716 Red. masses -- 1.0393 7.8215 4.4609 Frc consts -- 0.0001 0.0239 0.0298 IR Inten -- 0.0513 0.0012 2.5322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.31 2 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 3 6 0.00 -0.00 -0.03 -0.00 0.00 -0.23 0.00 -0.00 -0.11 4 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.19 0.00 0.00 -0.20 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.18 6 6 0.00 -0.00 0.01 0.00 0.00 0.18 -0.00 0.00 -0.21 7 6 -0.00 -0.00 0.00 0.00 0.00 0.22 0.00 0.00 -0.12 8 1 -0.00 0.00 0.01 0.00 0.00 0.40 0.00 -0.00 -0.08 9 1 0.00 -0.00 0.02 0.00 0.00 0.29 0.00 0.00 -0.22 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.05 11 8 -0.00 0.00 -0.01 0.00 -0.00 0.41 0.00 -0.00 0.16 12 8 0.00 0.00 0.02 -0.00 0.00 -0.40 0.00 -0.00 0.17 13 1 -0.00 -0.00 -0.04 -0.00 0.00 -0.30 0.00 0.00 -0.20 14 1 0.00 0.00 -0.05 0.00 0.00 -0.41 0.00 -0.00 -0.05 15 1 0.02 -0.16 -0.52 0.01 -0.00 0.02 0.06 0.04 0.52 16 1 -0.02 0.57 0.17 -0.01 -0.00 0.02 -0.23 -0.13 0.37 17 1 0.00 -0.39 0.45 0.00 -0.00 0.02 0.16 0.09 0.31 4 5 6 A A A Frequencies -- 189.0556 276.0822 336.8524 Red. masses -- 5.7765 4.2979 7.5686 Frc consts -- 0.1216 0.1930 0.5060 IR Inten -- 0.8621 6.4814 8.4830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.25 0.00 -0.02 -0.00 0.16 -0.30 -0.08 -0.01 2 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.25 -0.25 0.06 0.01 3 6 -0.09 0.06 -0.00 -0.00 -0.00 -0.19 -0.12 -0.00 0.01 4 6 -0.07 0.17 0.00 0.00 -0.00 0.13 -0.08 -0.07 0.00 5 6 0.00 0.21 0.00 0.00 -0.00 0.29 0.06 -0.02 -0.01 6 6 0.07 0.17 -0.00 -0.00 0.00 0.12 -0.13 0.06 -0.01 7 6 0.09 0.06 -0.00 -0.00 0.00 -0.19 -0.17 0.10 0.01 8 1 0.17 0.02 -0.00 -0.00 0.00 -0.27 -0.12 0.08 0.02 9 1 0.17 0.24 -0.00 -0.00 -0.00 0.15 -0.28 -0.05 -0.01 10 6 0.00 -0.01 0.00 0.01 0.00 0.08 0.27 -0.02 -0.01 11 8 0.26 -0.14 -0.00 0.01 0.00 -0.08 0.28 -0.03 0.00 12 8 -0.26 -0.14 0.00 0.01 0.00 -0.08 0.35 0.03 0.00 13 1 -0.17 0.24 0.00 -0.00 -0.00 0.18 -0.16 -0.01 0.00 14 1 -0.17 0.02 -0.00 0.00 0.00 -0.27 -0.01 0.06 0.01 15 1 0.19 -0.34 -0.02 0.08 0.03 0.39 -0.17 -0.13 -0.02 16 1 -0.05 -0.31 0.01 -0.38 -0.08 0.28 -0.31 -0.13 -0.02 17 1 -0.15 -0.35 0.02 0.23 0.05 0.25 -0.40 -0.13 -0.01 7 8 9 A A A Frequencies -- 343.5996 427.7548 482.2429 Red. masses -- 2.9852 3.1330 3.1122 Frc consts -- 0.2077 0.3378 0.4264 IR Inten -- 0.8928 0.0108 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.22 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 2 6 -0.03 -0.17 0.00 0.00 0.01 -0.01 0.00 0.00 0.27 3 6 -0.08 -0.15 0.01 0.00 0.01 0.21 -0.00 0.00 -0.06 4 6 -0.09 -0.00 -0.01 0.00 0.00 -0.23 -0.00 -0.00 -0.12 5 6 0.01 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.25 6 6 0.05 0.02 0.01 -0.00 0.00 0.23 -0.00 -0.00 -0.11 7 6 0.03 -0.14 -0.01 -0.00 0.01 -0.21 -0.00 -0.00 -0.07 8 1 0.13 -0.20 -0.01 -0.01 0.01 -0.45 -0.01 -0.00 -0.37 9 1 0.14 0.07 0.02 -0.01 -0.00 0.46 -0.01 -0.00 -0.41 10 6 0.04 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 11 8 0.15 0.01 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.04 12 8 -0.05 0.02 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.04 13 1 -0.20 0.07 -0.02 0.01 -0.00 -0.44 -0.00 0.00 -0.44 14 1 -0.17 -0.20 0.02 0.01 0.01 0.46 -0.01 0.00 -0.37 15 1 -0.40 0.37 0.00 0.01 -0.01 0.01 -0.07 -0.00 -0.13 16 1 0.05 0.37 -0.00 -0.02 -0.01 0.01 0.30 0.00 -0.12 17 1 0.24 0.38 -0.01 0.01 -0.01 0.01 -0.19 0.00 -0.12 10 11 12 A A A Frequencies -- 510.9655 608.9667 654.0220 Red. masses -- 6.9386 5.5347 6.9515 Frc consts -- 1.0674 1.2093 1.7519 IR Inten -- 3.8247 5.8152 0.0230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.34 -0.01 0.01 -0.01 0.05 -0.00 2 6 0.00 -0.08 0.00 0.15 0.01 -0.01 -0.00 0.12 0.00 3 6 -0.11 0.00 -0.00 -0.14 0.13 -0.01 -0.28 0.21 0.00 4 6 -0.10 0.21 0.00 -0.17 0.09 0.01 -0.28 -0.22 0.00 5 6 -0.00 0.18 0.00 -0.23 -0.01 -0.01 0.01 -0.12 0.00 6 6 0.09 0.21 -0.00 -0.17 -0.11 0.01 0.29 -0.22 -0.00 7 6 0.10 -0.00 0.00 -0.14 -0.12 -0.01 0.28 0.22 -0.00 8 1 0.25 -0.08 -0.00 -0.34 0.00 0.01 0.17 0.28 0.00 9 1 0.25 0.31 -0.01 -0.08 -0.06 0.03 0.20 -0.27 -0.00 10 6 0.00 -0.25 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 11 8 -0.30 -0.15 0.00 0.14 -0.08 -0.00 -0.01 -0.01 -0.00 12 8 0.30 -0.14 -0.00 0.13 0.08 -0.00 -0.00 -0.02 0.00 13 1 -0.26 0.31 0.00 -0.07 0.03 0.03 -0.20 -0.27 0.00 14 1 -0.26 -0.08 -0.01 -0.34 0.02 0.02 -0.15 0.27 -0.00 15 1 -0.15 0.10 0.01 0.34 -0.01 0.01 -0.07 0.08 0.01 16 1 0.05 0.11 -0.00 0.34 -0.00 0.01 0.01 0.08 -0.00 17 1 0.12 0.11 -0.01 0.35 -0.00 0.01 0.04 0.09 -0.01 13 14 15 A A A Frequencies -- 695.1886 762.7050 777.5741 Red. masses -- 4.4479 2.6491 6.1301 Frc consts -- 1.2665 0.9080 2.1837 IR Inten -- 9.6043 22.1226 27.8074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 0.02 -0.00 0.03 0.26 -0.01 0.00 2 6 0.00 -0.00 -0.23 -0.01 -0.00 0.12 -0.02 -0.00 -0.03 3 6 0.00 0.00 0.18 -0.01 -0.01 -0.12 -0.09 -0.12 0.02 4 6 -0.00 0.00 -0.19 -0.01 -0.02 0.02 -0.12 -0.17 -0.01 5 6 -0.00 0.00 0.12 0.02 -0.00 -0.15 0.15 -0.00 0.03 6 6 -0.00 -0.00 -0.20 -0.01 0.02 0.02 -0.12 0.17 -0.01 7 6 0.00 -0.00 0.18 -0.01 0.01 -0.12 -0.09 0.12 0.02 8 1 -0.00 0.00 0.53 0.00 0.01 0.29 -0.05 0.10 -0.03 9 1 0.00 -0.00 -0.14 -0.03 0.00 0.55 -0.40 0.00 -0.09 10 6 -0.00 -0.00 0.30 0.02 -0.00 0.26 0.28 0.00 -0.05 11 8 0.00 -0.00 -0.08 -0.01 0.02 -0.07 -0.09 0.23 0.01 12 8 0.00 0.00 -0.08 -0.01 -0.02 -0.07 -0.09 -0.23 0.01 13 1 0.00 0.00 -0.13 -0.03 -0.00 0.54 -0.39 -0.00 -0.09 14 1 -0.00 -0.00 0.52 0.00 -0.01 0.29 -0.05 -0.10 -0.03 15 1 0.06 -0.00 0.06 -0.04 -0.01 -0.09 0.28 -0.01 0.02 16 1 -0.24 0.01 0.06 0.25 0.00 -0.06 0.24 0.01 0.01 17 1 0.16 -0.01 0.07 -0.13 0.01 -0.07 0.31 0.01 0.01 16 17 18 A A A Frequencies -- 839.1417 857.4564 857.8290 Red. masses -- 7.3089 1.2742 1.7806 Frc consts -- 3.0323 0.5520 0.7720 IR Inten -- 60.6736 0.4404 9.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.02 2 6 0.08 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.02 3 6 -0.03 0.26 0.00 -0.00 0.00 0.09 0.00 0.01 -0.09 4 6 0.05 0.25 0.01 0.00 0.00 0.03 0.00 0.01 -0.07 5 6 -0.08 -0.00 -0.02 -0.00 0.00 0.03 -0.00 -0.00 0.15 6 6 0.05 -0.25 0.01 0.00 -0.00 -0.05 0.00 -0.01 -0.05 7 6 -0.03 -0.26 0.00 0.00 -0.00 -0.11 -0.00 -0.01 -0.05 8 1 -0.23 -0.16 -0.04 0.00 0.00 0.72 0.00 -0.00 0.47 9 1 0.28 -0.12 -0.00 0.00 0.00 0.34 0.01 -0.00 0.12 10 6 0.30 0.00 0.02 0.00 -0.00 -0.03 0.00 0.00 -0.16 11 8 -0.04 0.25 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.03 12 8 -0.04 -0.25 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 13 1 0.28 0.12 -0.00 0.00 0.00 -0.28 0.01 0.00 0.27 14 1 -0.23 0.16 -0.04 -0.00 0.00 -0.51 0.00 0.00 0.76 15 1 -0.19 0.01 0.01 -0.01 -0.00 -0.02 -0.05 -0.01 -0.07 16 1 -0.22 -0.01 0.01 0.03 -0.01 -0.01 0.15 0.00 -0.04 17 1 -0.20 -0.02 0.00 -0.02 0.00 -0.01 -0.11 0.01 -0.05 19 20 21 A A A Frequencies -- 977.2031 984.1033 1006.6350 Red. masses -- 1.3042 1.2984 1.4080 Frc consts -- 0.7338 0.7409 0.8406 IR Inten -- 0.0518 2.1051 1.8480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.14 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.06 0.00 3 6 -0.00 -0.00 -0.05 0.00 -0.00 0.06 0.01 -0.08 0.00 4 6 -0.00 0.00 0.09 -0.00 0.00 -0.10 -0.04 -0.01 -0.00 5 6 0.00 0.00 0.01 -0.00 0.00 0.05 -0.01 0.03 -0.00 6 6 0.00 -0.00 -0.12 0.00 -0.00 -0.07 0.03 -0.03 0.00 7 6 0.00 0.00 0.06 0.00 0.00 0.04 -0.00 -0.05 -0.00 8 1 -0.00 -0.00 -0.34 -0.00 0.00 -0.30 -0.03 -0.04 -0.01 9 1 0.00 0.00 0.72 0.00 0.00 0.49 0.19 0.06 -0.01 10 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.04 0.00 0.00 0.00 11 8 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 12 8 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 13 1 -0.00 0.00 -0.53 0.00 -0.00 0.69 -0.21 0.09 0.00 14 1 0.00 -0.00 0.23 -0.00 -0.00 -0.40 0.01 -0.08 0.01 15 1 0.01 0.00 0.01 0.02 0.00 0.03 0.67 -0.14 -0.02 16 1 -0.01 0.00 0.00 -0.05 0.00 0.01 -0.17 -0.26 -0.03 17 1 0.01 -0.00 0.01 0.03 -0.01 0.02 -0.51 -0.20 0.05 22 23 24 A A A Frequencies -- 1039.2141 1070.4656 1113.3624 Red. masses -- 2.8163 1.4826 1.2467 Frc consts -- 1.7920 1.0010 0.9105 IR Inten -- 4.1603 9.8929 9.4366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 -0.00 0.15 -0.00 0.05 0.00 2 6 -0.04 -0.01 0.02 0.00 -0.00 -0.13 0.00 -0.03 -0.00 3 6 0.03 -0.19 -0.00 -0.00 -0.01 0.03 -0.07 0.01 0.00 4 6 0.03 0.20 0.00 0.00 0.01 -0.00 0.05 0.02 -0.00 5 6 -0.04 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.03 0.00 6 6 0.02 -0.20 0.00 0.00 -0.01 0.00 -0.05 0.04 0.00 7 6 0.04 0.20 -0.01 -0.00 0.01 0.03 0.08 0.01 0.00 8 1 -0.22 0.35 0.02 -0.02 0.02 -0.13 0.42 -0.18 -0.00 9 1 -0.31 -0.40 -0.00 -0.02 -0.03 -0.01 -0.43 -0.19 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 11 8 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 12 8 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.24 0.37 -0.00 -0.02 0.03 -0.01 0.47 -0.23 -0.00 14 1 -0.25 -0.35 0.02 -0.02 -0.02 -0.11 -0.41 -0.18 0.00 15 1 -0.02 0.01 0.03 -0.19 -0.04 -0.28 0.18 -0.03 -0.01 16 1 -0.03 0.03 0.02 0.70 -0.04 -0.15 -0.05 -0.08 -0.01 17 1 0.13 0.02 0.02 -0.48 0.09 -0.24 -0.15 -0.05 0.02 25 26 27 A A A Frequencies -- 1125.1423 1188.0654 1231.1164 Red. masses -- 2.9811 1.4008 2.5793 Frc consts -- 2.2235 1.1650 2.3033 IR Inten -- 9.6076 4.9063 1.4749 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 -0.00 0.00 -0.13 -0.00 -0.01 2 6 -0.00 -0.00 0.00 0.06 0.00 -0.00 0.32 0.01 0.00 3 6 -0.08 0.12 -0.00 0.08 0.02 -0.00 0.03 -0.02 -0.00 4 6 0.02 0.06 -0.00 -0.06 0.00 -0.00 -0.05 -0.08 -0.00 5 6 0.34 -0.00 -0.00 -0.09 0.00 0.00 0.01 0.00 0.00 6 6 0.02 -0.05 -0.00 -0.07 -0.00 -0.00 -0.06 0.08 -0.00 7 6 -0.07 -0.12 -0.00 0.08 -0.02 0.00 0.04 0.01 -0.00 8 1 -0.05 -0.14 0.00 0.45 -0.22 -0.00 -0.47 0.32 0.01 9 1 -0.53 -0.39 0.00 -0.42 -0.21 0.00 -0.15 0.03 0.00 10 6 -0.05 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.00 11 8 -0.03 -0.07 -0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.00 12 8 -0.03 0.07 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.00 13 1 -0.46 0.36 0.00 -0.43 0.21 0.00 -0.19 -0.01 0.00 14 1 -0.13 0.10 0.00 0.46 0.23 -0.00 -0.47 -0.32 0.01 15 1 0.05 -0.00 0.01 -0.05 0.01 -0.00 -0.25 0.04 0.01 16 1 -0.03 -0.01 0.01 -0.04 0.00 0.00 -0.20 -0.01 0.02 17 1 -0.00 -0.02 0.01 -0.04 0.00 -0.01 -0.21 -0.04 -0.00 28 29 30 A A A Frequencies -- 1314.5323 1350.7935 1357.6895 Red. masses -- 1.3399 9.0369 13.2079 Frc consts -- 1.3641 9.7151 14.3445 IR Inten -- 0.3376 1.4828 342.6164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.01 -0.09 0.00 0.02 -0.01 0.00 2 6 -0.00 0.07 -0.00 -0.02 0.42 -0.00 -0.06 0.02 -0.00 3 6 0.01 0.03 -0.00 -0.25 -0.19 -0.00 0.02 -0.02 0.00 4 6 0.07 -0.01 -0.00 0.24 -0.17 -0.00 0.02 0.01 0.00 5 6 0.00 -0.12 0.00 0.01 0.42 -0.00 -0.14 0.01 0.00 6 6 -0.07 -0.01 0.00 -0.23 -0.19 0.00 -0.00 -0.03 0.00 7 6 -0.01 0.03 0.00 0.23 -0.19 0.00 0.04 0.01 0.00 8 1 0.44 -0.23 -0.00 -0.07 -0.02 0.00 0.10 -0.03 -0.00 9 1 0.41 0.28 -0.00 0.01 -0.04 -0.00 0.09 0.02 -0.00 10 6 -0.00 0.01 -0.00 -0.02 0.01 0.00 0.73 0.00 -0.00 11 8 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.25 -0.38 0.00 12 8 -0.01 0.00 0.00 0.03 -0.03 -0.00 -0.25 0.37 0.00 13 1 -0.41 0.28 0.00 0.02 -0.03 0.00 0.07 -0.00 -0.00 14 1 -0.42 -0.21 -0.00 0.11 0.02 -0.00 0.10 0.03 -0.00 15 1 -0.05 0.01 0.01 -0.27 0.05 0.04 -0.01 0.00 -0.02 16 1 0.02 0.06 0.01 0.08 0.28 0.06 0.01 0.02 0.01 17 1 0.06 0.03 -0.02 0.23 0.14 -0.11 0.02 0.02 -0.03 31 32 33 A A A Frequencies -- 1434.2554 1437.9238 1516.5920 Red. masses -- 1.2732 2.6733 1.0484 Frc consts -- 1.5431 3.2566 1.4207 IR Inten -- 3.0664 0.4796 2.4488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.00 -0.01 -0.03 0.07 -0.00 0.01 -0.00 -0.06 2 6 0.03 0.02 -0.00 0.00 -0.16 -0.00 0.00 -0.00 -0.01 3 6 0.02 0.00 0.00 -0.17 0.03 0.00 -0.01 -0.01 0.00 4 6 -0.02 -0.01 0.00 0.15 0.03 -0.00 0.00 0.01 0.00 5 6 -0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.00 0.00 6 6 0.01 0.00 0.00 -0.15 0.03 0.00 -0.00 -0.00 -0.00 7 6 -0.02 -0.01 0.00 0.17 0.02 -0.00 -0.00 0.00 0.00 8 1 0.02 -0.03 0.00 -0.38 0.35 -0.00 0.02 -0.01 0.00 9 1 -0.04 -0.03 -0.00 0.16 0.24 -0.00 0.01 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 8 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 12 8 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 13 1 0.00 -0.02 -0.00 -0.16 0.24 0.00 0.01 -0.00 -0.00 14 1 -0.06 -0.04 0.00 0.36 0.34 0.00 0.03 0.01 -0.00 15 1 0.50 -0.22 0.11 0.18 -0.04 -0.05 -0.10 0.24 0.66 16 1 0.52 0.07 -0.23 0.10 -0.24 -0.12 0.32 0.25 -0.09 17 1 0.51 0.15 0.19 0.06 -0.08 0.19 -0.28 -0.42 0.25 34 35 36 A A A Frequencies -- 1526.8456 1537.2844 1621.4577 Red. masses -- 1.0935 2.5721 6.2912 Frc consts -- 1.5020 3.5813 9.7453 IR Inten -- 2.6895 15.5405 7.7871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.04 -0.00 0.00 0.00 -0.02 -0.00 2 6 0.00 -0.01 0.00 0.16 0.00 0.00 -0.00 0.36 -0.00 3 6 -0.02 -0.01 0.00 -0.07 -0.10 -0.00 -0.10 -0.21 -0.00 4 6 0.00 0.02 0.00 -0.13 0.12 0.00 -0.09 0.20 0.00 5 6 0.00 -0.05 0.00 0.16 -0.01 -0.00 -0.01 -0.35 0.00 6 6 -0.00 0.03 -0.00 -0.13 -0.11 0.00 0.13 0.22 -0.00 7 6 0.03 -0.01 -0.00 -0.07 0.10 -0.00 0.08 -0.21 0.00 8 1 -0.09 0.05 0.00 0.42 -0.16 0.00 -0.28 -0.01 -0.00 9 1 -0.02 0.02 0.00 0.41 0.20 -0.00 -0.26 -0.01 0.00 10 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.08 -0.00 11 8 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.03 0.04 -0.00 12 8 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.04 0.00 13 1 0.01 0.02 -0.00 0.42 -0.21 -0.00 0.22 0.02 -0.00 14 1 0.05 0.04 -0.00 0.44 0.17 0.00 0.29 0.00 0.00 15 1 0.36 -0.12 0.20 -0.02 -0.02 -0.04 -0.29 0.07 -0.10 16 1 -0.10 0.64 0.20 -0.06 -0.00 0.01 0.07 -0.22 -0.07 17 1 -0.22 0.29 -0.46 -0.02 0.03 -0.03 0.22 -0.07 0.17 37 38 39 A A A Frequencies -- 1656.0597 1747.4472 3012.8615 Red. masses -- 5.7855 12.4096 1.0419 Frc consts -- 9.3486 22.3263 5.5723 IR Inten -- 0.1459 318.5549 80.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.01 -0.03 2 6 -0.23 0.02 -0.00 -0.00 0.04 -0.00 -0.00 -0.00 0.00 3 6 0.30 0.09 -0.00 -0.02 -0.04 -0.00 0.00 -0.00 0.00 4 6 -0.28 0.07 0.00 -0.01 0.06 0.00 -0.00 0.00 -0.00 5 6 0.17 -0.01 -0.00 -0.00 -0.13 0.00 0.00 -0.00 -0.00 6 6 -0.26 -0.06 0.00 0.01 0.06 -0.00 -0.00 0.00 -0.00 7 6 0.30 -0.10 -0.00 0.02 -0.04 0.00 0.00 0.00 -0.00 8 1 -0.34 0.26 -0.00 -0.08 0.02 0.00 -0.01 -0.01 0.00 9 1 0.18 0.23 -0.00 -0.12 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.00 0.85 0.00 0.00 -0.00 0.00 11 8 -0.00 -0.00 0.00 -0.13 -0.30 -0.00 -0.00 -0.00 0.00 12 8 -0.00 0.01 0.00 0.13 -0.30 -0.00 -0.00 0.00 0.00 13 1 0.19 -0.24 -0.00 0.11 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.34 -0.27 -0.00 0.07 0.02 -0.00 -0.01 0.02 0.00 15 1 -0.00 0.02 0.02 -0.02 0.00 -0.00 0.13 0.34 -0.11 16 1 0.08 -0.02 -0.03 0.01 -0.01 -0.00 0.27 -0.18 0.74 17 1 0.05 -0.03 0.05 0.02 -0.00 0.01 0.15 -0.30 -0.30 40 41 42 A A A Frequencies -- 3060.9317 3094.0876 3127.2895 Red. masses -- 1.0944 1.1003 1.0882 Frc consts -- 6.0412 6.2063 6.2701 IR Inten -- 45.3654 25.8544 72.4010 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.09 -0.01 -0.09 0.00 0.00 -0.01 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.07 -0.00 4 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 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 0.01 -0.00 -0.02 -0.03 0.00 8 1 0.01 0.01 -0.00 -0.04 -0.07 0.00 0.17 0.30 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.09 -0.00 14 1 0.01 -0.02 -0.00 0.02 -0.04 -0.00 -0.46 0.80 0.00 15 1 -0.12 -0.31 0.07 0.31 0.77 -0.23 0.02 0.04 -0.01 16 1 0.20 -0.13 0.50 -0.05 0.01 -0.12 -0.01 0.00 -0.01 17 1 -0.27 0.52 0.47 -0.18 0.32 0.31 -0.02 0.03 0.03 43 44 45 A A A Frequencies -- 3130.4695 3202.1953 3203.2680 Red. masses -- 1.0879 1.0897 1.0906 Frc consts -- 6.2816 6.5831 6.5934 IR Inten -- 49.5457 21.3201 1.0330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 4 6 -0.00 -0.00 -0.00 -0.03 -0.05 -0.00 -0.03 -0.05 -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 0.01 -0.00 0.03 -0.05 0.00 -0.03 0.05 -0.00 7 6 -0.04 -0.07 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 8 1 0.46 0.80 -0.01 0.04 0.06 -0.00 -0.05 -0.07 0.00 9 1 0.06 -0.10 0.00 -0.38 0.63 -0.00 0.34 -0.56 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.03 0.05 0.00 0.34 0.56 0.00 0.38 0.63 0.00 14 1 0.17 -0.30 -0.00 -0.03 0.05 0.00 -0.05 0.08 0.00 15 1 0.03 0.06 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 Molecular mass: 135.04460 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 471.950247 2279.008581 2739.725006 X 1.000000 -0.000066 0.000299 Y 0.000066 1.000000 -0.000067 Z -0.000299 0.000067 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) 0.18352 0.03801 0.03161 Rotational constants (GHZ): 3.82401 0.79190 0.65873 Zero-point vibrational energy 340194.9 (Joules/Mol) 81.30853 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.72 103.62 153.19 272.01 397.22 (Kelvin) 484.66 494.36 615.44 693.84 735.17 876.17 940.99 1000.22 1097.36 1118.76 1207.34 1233.69 1234.22 1405.98 1415.91 1448.32 1495.20 1540.16 1601.88 1618.83 1709.36 1771.30 1891.32 1943.49 1953.41 2063.57 2068.85 2182.04 2196.79 2211.81 2332.92 2382.70 2514.19 4334.84 4404.00 4451.70 4499.47 4504.05 4607.24 4608.79 Zero-point correction= 0.129573 (Hartree/Particle) Thermal correction to Energy= 0.138435 Thermal correction to Enthalpy= 0.139379 Thermal correction to Gibbs Free Energy= 0.093463 Sum of electronic and zero-point Energies= -459.441592 Sum of electronic and thermal Energies= -459.432731 Sum of electronic and thermal Enthalpies= -459.431787 Sum of electronic and thermal Free Energies= -459.477703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.869 32.070 96.638 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.467 Vibrational 85.092 26.108 26.557 Vibration 1 0.593 1.987 7.835 Vibration 2 0.598 1.967 4.097 Vibration 3 0.605 1.944 3.332 Vibration 4 0.633 1.855 2.237 Vibration 5 0.678 1.718 1.558 Vibration 6 0.718 1.602 1.227 Vibration 7 0.722 1.588 1.195 Vibration 8 0.789 1.410 0.866 Vibration 9 0.838 1.289 0.704 Vibration 10 0.866 1.226 0.631 Vibration 11 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.102313D-42 -42.990068 -98.988290 Total V=0 0.406914D+17 16.609503 38.244794 Vib (Bot) 0.269924D-56 -56.568758 -130.254379 Vib (Bot) 1 0.189666D+02 1.277989 2.942679 Vib (Bot) 2 0.286284D+01 0.456797 1.051815 Vib (Bot) 3 0.192505D+01 0.284441 0.654950 Vib (Bot) 4 0.105899D+01 0.024893 0.057319 Vib (Bot) 5 0.697824D+00 -0.156254 -0.359789 Vib (Bot) 6 0.552328D+00 -0.257803 -0.593613 Vib (Bot) 7 0.539176D+00 -0.268269 -0.617712 Vib (Bot) 8 0.408045D+00 -0.389292 -0.896378 Vib (Bot) 9 0.346142D+00 -0.460746 -1.060907 Vib (Bot) 10 0.318508D+00 -0.496880 -1.144108 Vib (Bot) 11 0.242937D+00 -0.614506 -1.414952 Vib (V=0) 0.107353D+04 3.030813 6.978705 Vib (V=0) 1 0.194732D+02 1.289437 2.969038 Vib (V=0) 2 0.340618D+01 0.532267 1.225590 Vib (V=0) 3 0.248892D+01 0.396011 0.911849 Vib (V=0) 4 0.167110D+01 0.223002 0.513480 Vib (V=0) 5 0.135846D+01 0.133048 0.306354 Vib (V=0) 6 0.124503D+01 0.095179 0.219158 Vib (V=0) 7 0.123533D+01 0.091783 0.211339 Vib (V=0) 8 0.114537D+01 0.058945 0.135727 Vib (V=0) 9 0.110812D+01 0.044588 0.102668 Vib (V=0) 10 0.109283D+01 0.038553 0.088771 Vib (V=0) 11 0.105589D+01 0.023620 0.054388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616836D+08 7.790170 17.937529 Rotational 0.614498D+06 5.788520 13.328560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001624 -0.000005146 -0.000034967 2 6 0.000033519 -0.000005138 0.000034917 3 6 -0.000003994 -0.000004527 -0.000020771 4 6 -0.000034043 0.000000779 0.000001700 5 6 0.000029831 0.000009785 -0.000095855 6 6 0.000002927 -0.000001231 -0.000053997 7 6 -0.000023780 0.000008378 0.000027198 8 1 -0.000002653 -0.000003137 0.000000502 9 1 -0.000010342 0.000014526 0.000003523 10 6 0.000004169 -0.000028435 0.000208716 11 8 -0.000077834 0.000022226 -0.000046106 12 8 0.000070507 -0.000000019 -0.000043899 13 1 0.000014319 -0.000016217 -0.000002670 14 1 0.000003168 -0.000000664 0.000004477 15 1 -0.000008445 -0.000011283 0.000002482 16 1 -0.000015015 0.000017122 0.000003923 17 1 0.000019291 0.000002981 0.000010827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208716 RMS 0.000040044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118566 RMS 0.000021687 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 --- 0.00002 0.00494 0.01536 0.01703 0.01756 Eigenvalues --- 0.02040 0.02176 0.02551 0.02565 0.02653 Eigenvalues --- 0.02684 0.06078 0.06175 0.10165 0.10616 Eigenvalues --- 0.11795 0.11852 0.12262 0.12712 0.13969 Eigenvalues --- 0.14839 0.16843 0.18165 0.19155 0.19642 Eigenvalues --- 0.19932 0.20086 0.27541 0.29854 0.31124 Eigenvalues --- 0.32517 0.33337 0.34169 0.34600 0.34945 Eigenvalues --- 0.35124 0.36346 0.37344 0.41411 0.41770 Eigenvalues --- 0.46390 0.46648 0.50565 0.60524 0.75478 Quadratic step=1.976D+00 exceeds max=3.000D-01 adjusted using Lamda=-9.832D-05. Angle between NR and scaled steps= 0.62 degrees. Angle between quadratic step and forces= 79.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04381518 RMS(Int)= 0.00218227 Iteration 2 RMS(Cart)= 0.00226704 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85984 0.00002 0.00000 0.00000 0.00000 2.85984 R2 2.07256 0.00001 0.00000 0.00041 0.00041 2.07297 R3 2.07944 0.00001 0.00000 0.00060 0.00060 2.08004 R4 2.07525 0.00001 0.00000 -0.00093 -0.00093 2.07432 R5 2.65207 -0.00002 0.00000 -0.00085 -0.00085 2.65122 R6 2.64833 0.00001 0.00000 0.00081 0.00081 2.64914 R7 2.63567 0.00000 0.00000 0.00078 0.00078 2.63645 R8 2.06259 0.00000 0.00000 -0.00009 -0.00009 2.06250 R9 2.64613 -0.00001 0.00000 -0.00084 -0.00084 2.64529 R10 2.05356 0.00001 0.00000 0.00004 0.00004 2.05360 R11 2.64236 0.00002 0.00000 0.00084 0.00084 2.64320 R12 2.93853 0.00012 0.00000 0.00069 0.00069 2.93922 R13 2.63924 -0.00003 0.00000 -0.00080 -0.00080 2.63844 R14 2.05356 0.00001 0.00000 0.00004 0.00004 2.05360 R15 2.06219 0.00000 0.00000 0.00008 0.00008 2.06227 R16 2.37514 -0.00009 0.00000 -0.00024 -0.00024 2.37490 R17 2.37487 -0.00008 0.00000 -0.00011 -0.00011 2.37476 A1 1.94366 -0.00000 0.00000 0.00139 0.00140 1.94505 A2 1.95593 -0.00001 0.00000 0.00023 0.00023 1.95616 A3 1.95095 -0.00002 0.00000 -0.00193 -0.00193 1.94902 A4 1.86858 0.00000 0.00000 -0.00228 -0.00228 1.86630 A5 1.87828 0.00001 0.00000 0.00144 0.00144 1.87972 A6 1.86162 0.00001 0.00000 0.00116 0.00116 1.86278 A7 2.11076 0.00000 0.00000 0.00083 0.00083 2.11158 A8 2.11503 -0.00001 0.00000 -0.00100 -0.00101 2.11402 A9 2.05728 0.00001 0.00000 0.00009 0.00009 2.05737 A10 2.11087 -0.00001 0.00000 0.00014 0.00014 2.11101 A11 2.07920 0.00001 0.00000 -0.00025 -0.00025 2.07895 A12 2.09311 -0.00000 0.00000 0.00011 0.00011 2.09322 A13 2.11431 0.00001 0.00000 -0.00014 -0.00014 2.11417 A14 2.12833 -0.00001 0.00000 -0.00020 -0.00020 2.12813 A15 2.04054 0.00001 0.00000 0.00033 0.00033 2.04088 A16 2.05859 -0.00001 0.00000 -0.00003 -0.00003 2.05856 A17 2.11173 0.00001 0.00000 0.00027 0.00027 2.11200 A18 2.11286 0.00000 0.00000 -0.00025 -0.00025 2.11261 A19 2.11348 0.00001 0.00000 0.00022 0.00022 2.11370 A20 2.04177 -0.00000 0.00000 -0.00026 -0.00026 2.04151 A21 2.12794 -0.00001 0.00000 0.00003 0.00003 2.12797 A22 2.11184 -0.00001 0.00000 -0.00029 -0.00028 2.11155 A23 2.07794 0.00001 0.00000 0.00026 0.00026 2.07820 A24 2.09341 0.00000 0.00000 0.00002 0.00002 2.09343 A25 2.00705 -0.00001 0.00000 -0.00001 -0.00001 2.00704 A26 2.00747 -0.00001 0.00000 -0.00019 -0.00019 2.00728 A27 2.26866 0.00001 0.00000 0.00020 0.00020 2.26886 D1 2.86667 -0.00001 0.00000 -0.11852 -0.11852 2.74815 D2 -0.29195 -0.00001 0.00000 -0.12400 -0.12400 -0.41595 D3 -1.32383 -0.00001 0.00000 -0.12030 -0.12030 -1.44414 D4 1.80073 -0.00002 0.00000 -0.12578 -0.12578 1.67495 D5 0.76500 -0.00001 0.00000 -0.12000 -0.12000 0.64500 D6 -2.39362 -0.00002 0.00000 -0.12548 -0.12548 -2.51910 D7 3.12054 0.00000 0.00000 -0.00670 -0.00671 3.11384 D8 -0.02273 -0.00000 0.00000 -0.00725 -0.00725 -0.02998 D9 -0.00457 0.00000 0.00000 -0.00139 -0.00139 -0.00596 D10 3.13534 -0.00000 0.00000 -0.00194 -0.00194 3.13341 D11 -3.12068 0.00000 0.00000 0.00682 0.00682 -3.11387 D12 0.02228 0.00000 0.00000 0.00727 0.00727 0.02956 D13 0.00439 0.00000 0.00000 0.00151 0.00151 0.00590 D14 -3.13583 -0.00000 0.00000 0.00196 0.00196 -3.13386 D15 0.00207 -0.00001 0.00000 0.00045 0.00045 0.00252 D16 3.13937 -0.00001 0.00000 -0.00095 -0.00095 3.13841 D17 -3.13783 -0.00000 0.00000 0.00101 0.00101 -3.13683 D18 -0.00054 -0.00000 0.00000 -0.00040 -0.00040 -0.00094 D19 0.00074 0.00000 0.00000 0.00039 0.00039 0.00113 D20 3.13944 0.00000 0.00000 -0.00054 -0.00054 3.13890 D21 -3.13677 0.00001 0.00000 0.00173 0.00173 -3.13504 D22 0.00193 0.00001 0.00000 0.00080 0.00080 0.00274 D23 -0.00092 0.00000 0.00000 -0.00027 -0.00027 -0.00119 D24 3.13650 0.00001 0.00000 -0.00151 -0.00151 3.13499 D25 -3.13962 0.00000 0.00000 0.00066 0.00066 -3.13896 D26 -0.00220 0.00001 0.00000 -0.00058 -0.00058 -0.00278 D27 -0.00013 0.00002 0.00000 0.00256 0.00256 0.00244 D28 3.14106 -0.00000 0.00000 0.00214 0.00214 -3.13998 D29 3.13848 0.00002 0.00000 0.00161 0.00161 3.14009 D30 -0.00351 -0.00000 0.00000 0.00119 0.00119 -0.00232 D31 -0.00170 -0.00001 0.00000 -0.00070 -0.00070 -0.00240 D32 3.13851 -0.00000 0.00000 -0.00116 -0.00116 3.13735 D33 -3.13891 -0.00001 0.00000 0.00060 0.00060 -3.13831 D34 0.00129 -0.00000 0.00000 0.00015 0.00015 0.00144 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.208688 0.001800 NO RMS Displacement 0.043821 0.001200 NO Predicted change in Energy=-9.772163D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 -DE/DX = 0.0 ! ! R2 R(1,15) 1.097 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1007 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.403 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3952 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0914 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3998 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3987 -DE/DX = 0.0 ! ! R12 R(5,10) 1.5554 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3962 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R16 R(10,11) 1.2567 -DE/DX = -0.0001 ! ! R17 R(10,12) 1.2567 -DE/DX = -0.0001 ! ! A1 A(2,1,15) 111.4433 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0796 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6706 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9314 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.7003 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.7294 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9848 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.1244 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8787 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9518 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.1153 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.9328 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.1328 -DE/DX = 0.0 ! ! A14 A(3,4,13) 121.9329 -DE/DX = 0.0 ! ! A15 A(5,4,13) 116.9336 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.947 -DE/DX = 0.0 ! ! A17 A(4,5,10) 121.0087 -DE/DX = 0.0 ! ! A18 A(6,5,10) 121.0439 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.1058 -DE/DX = 0.0 ! ! A20 A(5,6,9) 116.9698 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.9236 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.983 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0721 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9449 -DE/DX = 0.0 ! ! A25 A(5,10,11) 114.995 -DE/DX = 0.0 ! ! A26 A(5,10,12) 115.0086 -DE/DX = 0.0 ! ! A27 A(11,10,12) 129.9964 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 157.4573 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) -23.8322 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -82.7429 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 95.9676 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 36.956 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -144.3335 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.4097 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) -1.7177 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.3415 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) 179.5311 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.4114 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.6934 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.338 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5572 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1446 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 179.8179 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -179.727 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -0.0537 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0647 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8459 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.6243 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) 0.1569 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0683 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.6217 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8494 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.1594 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 0.1395 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) -179.9076 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 179.9139 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) -0.1332 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.1374 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.7569 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.8119 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.413075D+01 0.104993D+02 0.350219D+02 x -0.429097D-02 -0.109066D-01 -0.363804D-01 y -0.660902D-01 -0.167984D+00 -0.560336D+00 z -0.413022D+01 -0.104980D+02 -0.350174D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.865385D+02 0.128237D+02 0.142683D+02 aniso 0.760788D+02 0.112737D+02 0.125437D+02 xx 0.966338D+02 0.143197D+02 0.159328D+02 yx -0.555804D+00 -0.823617D-01 -0.916398D-01 yy 0.384643D+02 0.569983D+01 0.634191D+01 zx -0.368933D+00 -0.546702D-01 -0.608288D-01 zy 0.108114D+01 0.160209D+00 0.178256D+00 zz 0.124517D+03 0.184516D+02 0.205301D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00054018 0.00175805 -0.00045534 6 -0.00161898 0.04179934 -2.86000999 6 2.27262276 0.06261556 -4.22414473 6 2.27222224 0.05193719 -6.85979509 6 0.00730035 0.02485388 -8.22778656 6 -2.25947515 0.01051204 -6.86999705 6 -2.26748884 0.02070895 -4.23078565 1 -4.05749910 0.01470850 -3.20684942 1 -3.99915192 -0.00116259 -7.96108675 6 0.01438584 0.01844395 -11.16630262 8 2.16935616 0.03941173 -12.16477302 8 -2.13507400 -0.00776397 -12.17582520 1 4.01446933 0.07159216 -7.94666931 1 4.06019679 0.09050615 -3.19551604 1 -1.85831708 0.51371749 0.76248462 1 0.47226638 -1.87728465 0.75433349 1 1.38891493 1.32648236 0.78769500 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.413075D+01 0.104993D+02 0.350219D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.413075D+01 0.104993D+02 0.350219D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.865385D+02 0.128237D+02 0.142683D+02 aniso 0.760788D+02 0.112737D+02 0.125437D+02 xx 0.966346D+02 0.143198D+02 0.159329D+02 yx 0.550006D+00 0.815025D-01 0.906838D-01 yy 0.384518D+02 0.569797D+01 0.633984D+01 zx 0.406758D+00 0.602753D-01 0.670653D-01 zy -0.296613D+00 -0.439536D-01 -0.489050D-01 zz 0.124529D+03 0.184533D+02 0.205321D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C8H7O2(1-)\BESSELMAN\13-Sep- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C8H7O2(-1)\\-1,1\C,-0.000285592,-0.0009263448,0.000256107\C,0. 0007156148,0.0020981658,1.5136123578\C,1.204941824,0.0026236987,2.2343 146725\C,1.2061786588,0.0305887509,3.628771307\C,0.0083861257,0.056510 994,4.3536038949\C,-1.1918856094,0.0526134965,3.6363096174\C,-1.197577 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DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 18 minutes 38.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 33.6 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 13 07:18:09 2020.