Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262016/Gau-48223.inp" -scrdir="/scratch/webmo-1704971/262016/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 48224. 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 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C7H7O3N 4-nitrobenzyl alcohol C1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 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 O 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.5079 B2 1.3984 B3 1.38437 B4 1.39033 B5 1.38695 B6 1.39366 B7 1.08075 B8 1.08051 B9 1.47167 B10 1.22645 B11 1.22589 B12 1.08042 B13 1.08475 B14 1.42372 B15 0.9695 B16 1.10191 B17 1.10141 A1 119.03667 A2 120.91397 A3 118.63707 A4 121.66204 A5 119.27891 A6 119.37461 A7 121.39125 A8 119.07502 A9 117.71477 A10 117.79871 A11 119.67844 A12 119.21603 A13 110.04721 A14 108.15801 A15 108.93098 A16 108.82734 D1 -179.29449 D2 -0.10785 D3 0.01575 D4 0.09553 D5 179.78858 D6 179.80676 D7 179.98922 D8 -0.07998 D9 179.84948 D10 179.87332 D11 179.71167 D12 -174.82452 D13 -173.49889 D14 -53.24677 D15 63.64369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 estimate D2E/DX2 ! ! R2 R(1,15) 1.4237 estimate D2E/DX2 ! ! R3 R(1,17) 1.1019 estimate D2E/DX2 ! ! R4 R(1,18) 1.1014 estimate D2E/DX2 ! ! R5 R(2,3) 1.3984 estimate D2E/DX2 ! ! R6 R(2,7) 1.3937 estimate D2E/DX2 ! ! R7 R(3,4) 1.3844 estimate D2E/DX2 ! ! R8 R(3,14) 1.0847 estimate D2E/DX2 ! ! R9 R(4,5) 1.3903 estimate D2E/DX2 ! ! R10 R(4,13) 1.0804 estimate D2E/DX2 ! ! R11 R(5,6) 1.387 estimate D2E/DX2 ! ! R12 R(5,10) 1.4717 estimate D2E/DX2 ! ! R13 R(6,7) 1.3893 estimate D2E/DX2 ! ! R14 R(6,9) 1.0805 estimate D2E/DX2 ! ! R15 R(7,8) 1.0807 estimate D2E/DX2 ! ! R16 R(10,11) 1.2265 estimate D2E/DX2 ! ! R17 R(10,12) 1.2259 estimate D2E/DX2 ! ! R18 R(15,16) 0.9695 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.0472 estimate D2E/DX2 ! ! A2 A(2,1,17) 108.931 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.8273 estimate D2E/DX2 ! ! A4 A(15,1,17) 110.7387 estimate D2E/DX2 ! ! A5 A(15,1,18) 110.755 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.4716 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0367 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.6815 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.2789 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.914 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.8698 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.216 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.6371 estimate D2E/DX2 ! ! A14 A(3,4,13) 121.6843 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.6784 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.662 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.075 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.2629 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.0422 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.5665 estimate D2E/DX2 ! ! A21 A(7,6,9) 121.3912 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.4657 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3746 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.1593 estimate D2E/DX2 ! ! A25 A(5,10,11) 117.7148 estimate D2E/DX2 ! ! A26 A(5,10,12) 117.7987 estimate D2E/DX2 ! ! A27 A(11,10,12) 124.4865 estimate D2E/DX2 ! ! A28 A(1,15,16) 108.158 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -174.8245 estimate D2E/DX2 ! ! D2 D(15,1,2,7) 5.8007 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -53.2468 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 127.3785 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 63.6437 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -115.7311 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -173.4989 estimate D2E/DX2 ! ! D8 D(17,1,15,16) 66.0071 estimate D2E/DX2 ! ! D9 D(18,1,15,16) -53.1238 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.2945 estimate D2E/DX2 ! ! D11 D(1,2,3,14) 0.8872 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 0.0955 estimate D2E/DX2 ! ! D13 D(7,2,3,14) -179.7228 estimate D2E/DX2 ! ! D14 D(1,2,7,6) 179.3835 estimate D2E/DX2 ! ! D15 D(1,2,7,8) -0.8381 estimate D2E/DX2 ! ! D16 D(3,2,7,6) 0.0102 estimate D2E/DX2 ! ! D17 D(3,2,7,8) 179.7886 estimate D2E/DX2 ! ! D18 D(2,3,4,5) -0.1079 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -179.9624 estimate D2E/DX2 ! ! D20 D(14,3,4,5) 179.7117 estimate D2E/DX2 ! ! D21 D(14,3,4,13) -0.1429 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 0.0157 estimate D2E/DX2 ! ! D23 D(3,4,5,10) 179.9892 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 179.8733 estimate D2E/DX2 ! ! D25 D(13,4,5,10) -0.1532 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 0.0873 estimate D2E/DX2 ! ! D27 D(4,5,6,9) -179.8207 estimate D2E/DX2 ! ! D28 D(10,5,6,7) -179.8861 estimate D2E/DX2 ! ! D29 D(10,5,6,9) 0.2058 estimate D2E/DX2 ! ! D30 D(4,5,10,11) -0.08 estimate D2E/DX2 ! ! D31 D(4,5,10,12) 179.8495 estimate D2E/DX2 ! ! D32 D(6,5,10,11) 179.8941 estimate D2E/DX2 ! ! D33 D(6,5,10,12) -0.1764 estimate D2E/DX2 ! ! D34 D(5,6,7,2) -0.0995 estimate D2E/DX2 ! ! D35 D(5,6,7,8) -179.8762 estimate D2E/DX2 ! ! D36 D(9,6,7,2) 179.8068 estimate D2E/DX2 ! ! D37 D(9,6,7,8) 0.0301 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= 93 maximum allowed number of steps= 108. 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 1.507905 3 6 0 1.222634 0.000000 2.186645 4 6 0 1.268029 -0.014624 3.570193 5 6 0 0.070288 -0.027086 4.276085 6 6 0 -1.156324 -0.025504 3.628744 7 6 0 -1.185904 -0.012941 2.239849 8 1 0 -2.131703 -0.009486 1.716904 9 1 0 -2.066484 -0.032513 4.211029 10 7 0 0.107302 -0.042924 5.747200 11 8 0 1.207049 -0.045940 6.290098 12 8 0 -0.962389 -0.050860 6.345958 13 1 0 2.205509 -0.014200 4.107253 14 1 0 2.151477 0.014564 1.626539 15 8 0 -1.332007 0.120647 -0.488044 16 1 0 -1.311607 0.014070 -1.451452 17 1 0 0.623683 0.835115 -0.357490 18 1 0 0.462813 -0.934118 -0.355445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507905 0.000000 3 C 2.505245 1.398400 0.000000 4 C 3.788719 2.420980 1.384370 0.000000 5 C 4.276748 2.769205 2.386293 1.390331 0.000000 6 C 3.808611 2.415718 2.782039 2.425084 1.386950 7 C 2.534455 1.393657 2.409161 2.791344 2.392588 8 H 2.737153 2.141945 3.387082 3.872064 3.376164 9 H 4.690861 3.402689 3.862315 3.395580 2.137769 10 N 5.748361 4.240870 3.731401 2.467274 1.471665 11 O 6.405030 4.932388 4.103740 2.720769 2.312753 12 O 6.418720 4.933106 4.698595 3.561032 2.313301 13 H 4.661974 3.408971 2.157540 1.080418 2.141923 14 H 2.697164 2.154795 1.084749 2.135211 3.369448 15 O 1.423722 2.402626 3.700636 4.821594 4.968418 16 H 1.956329 3.237021 4.433771 5.645552 5.892029 17 H 1.101906 2.136842 2.743863 4.069881 4.745488 18 H 1.101414 2.135146 2.812851 4.111506 4.735806 6 7 8 9 10 6 C 0.000000 7 C 1.389266 0.000000 8 H 2.146334 1.080749 0.000000 9 H 1.080507 2.159016 2.495084 0.000000 10 N 2.466761 3.738287 4.610591 2.661818 0.000000 11 O 3.559320 4.704448 5.662393 3.877979 1.226454 12 O 2.724245 4.112362 4.774636 2.403598 1.225893 13 H 3.395735 3.871547 4.952292 4.273292 2.663216 14 H 3.866779 3.393379 4.284201 4.947019 4.600196 15 O 4.123125 2.735067 2.349094 4.758592 6.401299 16 H 5.082722 3.693540 3.272856 5.712766 7.337379 17 H 4.449623 3.277191 3.550861 5.372257 6.189090 18 H 4.395560 3.209734 3.446895 5.297445 6.177612 11 12 13 14 15 11 O 0.000000 12 O 2.170163 0.000000 13 H 2.400571 3.879268 0.000000 14 H 4.758612 5.654499 2.481470 0.000000 15 O 7.240011 6.846139 5.800772 4.076441 0.000000 16 H 8.141180 7.805496 6.578001 4.633247 0.969500 17 H 6.731048 6.945271 4.812218 2.635114 2.086200 18 H 6.745813 6.907978 4.878413 2.771254 2.086022 16 17 18 16 H 0.000000 17 H 2.369855 0.000000 18 H 2.291038 1.776532 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106510 0.477797 0.034967 2 6 0 1.610702 0.288370 0.013678 3 6 0 0.783891 1.416046 -0.002203 4 6 0 -0.594472 1.287324 -0.007348 5 6 0 -1.144493 0.010444 0.001315 6 6 0 -0.348306 -1.125129 0.015191 7 6 0 1.033344 -0.980039 0.022391 8 1 0 1.670902 -1.852657 0.031191 9 1 0 -0.811741 -2.101198 0.018666 10 7 0 -2.608685 -0.137589 -0.003810 11 8 0 -3.285358 0.885249 -0.014123 12 8 0 -3.068444 -1.273992 0.001181 13 1 0 -1.244929 2.149903 -0.020183 14 1 0 1.223090 2.407839 -0.013641 15 8 0 3.759656 -0.782743 -0.071915 16 1 0 4.711212 -0.641123 0.048147 17 1 0 3.395059 1.138659 -0.798218 18 1 0 3.387304 0.984710 0.971615 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4676721 0.5704017 0.4914572 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.1289177540 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.51D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -551.454051467 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16074 -19.16070 -19.15425 -14.55563 -10.25224 Alpha occ. eigenvalues -- -10.24086 -10.21539 -10.20714 -10.20574 -10.20312 Alpha occ. eigenvalues -- -10.19721 -1.23604 -1.06264 -1.05370 -0.90190 Alpha occ. eigenvalues -- -0.82724 -0.78154 -0.74700 -0.67165 -0.64532 Alpha occ. eigenvalues -- -0.59890 -0.57025 -0.54968 -0.54172 -0.52059 Alpha occ. eigenvalues -- -0.50288 -0.48876 -0.47594 -0.47139 -0.45357 Alpha occ. eigenvalues -- -0.41125 -0.39595 -0.38139 -0.36679 -0.32234 Alpha occ. eigenvalues -- -0.31961 -0.31668 -0.30227 -0.28602 -0.27921 Alpha virt. eigenvalues -- -0.10040 -0.04058 -0.02094 -0.01490 0.00098 Alpha virt. eigenvalues -- 0.01308 0.03106 0.03325 0.03503 0.04547 Alpha virt. eigenvalues -- 0.06523 0.07243 0.07643 0.07961 0.08157 Alpha virt. eigenvalues -- 0.10921 0.11419 0.12014 0.12699 0.12846 Alpha virt. eigenvalues -- 0.13227 0.13496 0.13996 0.14452 0.14752 Alpha virt. eigenvalues -- 0.15684 0.17300 0.17409 0.17685 0.18223 Alpha virt. eigenvalues -- 0.18667 0.19361 0.19848 0.20001 0.20307 Alpha virt. eigenvalues -- 0.20557 0.21575 0.21989 0.22826 0.23057 Alpha virt. eigenvalues -- 0.23132 0.23828 0.24008 0.24612 0.25390 Alpha virt. eigenvalues -- 0.27111 0.27974 0.28315 0.28988 0.29256 Alpha virt. eigenvalues -- 0.30890 0.31106 0.31822 0.32101 0.33069 Alpha virt. eigenvalues -- 0.34947 0.36001 0.36597 0.39825 0.41104 Alpha virt. eigenvalues -- 0.42063 0.42556 0.43577 0.44934 0.46189 Alpha virt. eigenvalues -- 0.46924 0.49710 0.49891 0.50216 0.50966 Alpha virt. eigenvalues -- 0.51454 0.51566 0.53682 0.55235 0.55644 Alpha virt. eigenvalues -- 0.56045 0.58679 0.59564 0.59940 0.60149 Alpha virt. eigenvalues -- 0.61106 0.62492 0.63403 0.64434 0.65563 Alpha virt. eigenvalues -- 0.66374 0.67313 0.67844 0.68065 0.68954 Alpha virt. eigenvalues -- 0.70818 0.72696 0.74034 0.76543 0.77528 Alpha virt. eigenvalues -- 0.78734 0.79524 0.80627 0.81192 0.81558 Alpha virt. eigenvalues -- 0.83170 0.84426 0.84847 0.85800 0.90323 Alpha virt. eigenvalues -- 0.91033 0.95862 0.98687 0.98861 0.99697 Alpha virt. eigenvalues -- 1.00196 1.01915 1.02707 1.03686 1.06030 Alpha virt. eigenvalues -- 1.07419 1.08754 1.09868 1.10504 1.12973 Alpha virt. eigenvalues -- 1.13487 1.14396 1.16468 1.17532 1.18169 Alpha virt. eigenvalues -- 1.18996 1.21363 1.21851 1.22796 1.24684 Alpha virt. eigenvalues -- 1.25928 1.27780 1.29153 1.29907 1.30763 Alpha virt. eigenvalues -- 1.31886 1.33584 1.34234 1.35133 1.38403 Alpha virt. eigenvalues -- 1.40712 1.42914 1.49253 1.51046 1.51712 Alpha virt. eigenvalues -- 1.51882 1.52894 1.56147 1.57428 1.59783 Alpha virt. eigenvalues -- 1.60774 1.62918 1.63997 1.65228 1.71286 Alpha virt. eigenvalues -- 1.73274 1.74719 1.75568 1.76349 1.77052 Alpha virt. eigenvalues -- 1.77654 1.78827 1.83156 1.84638 1.89195 Alpha virt. eigenvalues -- 1.89986 1.91006 1.97727 1.98118 2.01911 Alpha virt. eigenvalues -- 2.03845 2.05132 2.11231 2.15844 2.20383 Alpha virt. eigenvalues -- 2.21892 2.23353 2.27396 2.31164 2.35529 Alpha virt. eigenvalues -- 2.36880 2.37057 2.45064 2.47869 2.52592 Alpha virt. eigenvalues -- 2.53779 2.60040 2.61914 2.62497 2.64125 Alpha virt. eigenvalues -- 2.66796 2.69601 2.70763 2.75348 2.76726 Alpha virt. eigenvalues -- 2.78143 2.81488 2.81566 2.85479 2.85820 Alpha virt. eigenvalues -- 2.87068 2.88383 2.95152 3.01336 3.03813 Alpha virt. eigenvalues -- 3.04968 3.08771 3.09011 3.10885 3.12578 Alpha virt. eigenvalues -- 3.16606 3.18284 3.23237 3.27201 3.28018 Alpha virt. eigenvalues -- 3.30218 3.35921 3.37069 3.37791 3.38944 Alpha virt. eigenvalues -- 3.42114 3.44618 3.46349 3.47510 3.48597 Alpha virt. eigenvalues -- 3.53447 3.56473 3.56994 3.57943 3.58665 Alpha virt. eigenvalues -- 3.59527 3.61383 3.62802 3.64778 3.67749 Alpha virt. eigenvalues -- 3.71868 3.76754 3.77390 3.79876 3.82977 Alpha virt. eigenvalues -- 3.84076 3.87370 3.89223 3.93854 3.96779 Alpha virt. eigenvalues -- 3.98727 4.01499 4.06824 4.10335 4.15365 Alpha virt. eigenvalues -- 4.16601 4.30816 4.42288 4.53345 4.64197 Alpha virt. eigenvalues -- 4.64807 4.80430 4.81328 4.81768 4.83228 Alpha virt. eigenvalues -- 4.99168 5.01410 5.02468 5.04270 5.06312 Alpha virt. eigenvalues -- 5.11181 5.28860 5.44641 5.48876 5.52022 Alpha virt. eigenvalues -- 5.83004 5.99621 6.33880 6.72338 6.74165 Alpha virt. eigenvalues -- 6.81500 6.84212 6.86069 6.92275 6.95965 Alpha virt. eigenvalues -- 6.98795 7.00140 7.04676 7.13598 7.17225 Alpha virt. eigenvalues -- 7.26319 7.29584 7.31621 23.64171 23.89212 Alpha virt. eigenvalues -- 24.01888 24.04574 24.11475 24.13849 24.19121 Alpha virt. eigenvalues -- 35.56115 49.93752 49.94784 50.06117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.588352 -0.696092 -0.527391 0.007712 -0.494547 -0.231381 2 C -0.696092 8.830864 -0.520731 -0.247303 -2.015345 -0.475056 3 C -0.527391 -0.520731 10.581747 0.006235 -0.256260 -1.627894 4 C 0.007712 -0.247303 0.006235 9.925575 -0.326495 -1.835611 5 C -0.494547 -2.015345 -0.256260 -0.326495 10.862234 0.137128 6 C -0.231381 -0.475056 -1.627894 -1.835611 0.137128 11.031695 7 C 0.464703 0.604922 -1.745683 -2.119517 -1.549966 -1.473025 8 H -0.021983 -0.091812 -0.005833 0.000426 0.044702 -0.048006 9 H 0.004529 0.032139 -0.008555 0.015174 -0.083807 0.516394 10 N -0.004170 -0.056289 0.070910 -0.091876 0.096651 -0.116581 11 O 0.007467 0.068567 0.072886 0.320632 -0.532350 0.007366 12 O 0.005996 0.059636 -0.005876 0.002243 -0.536545 0.324888 13 H 0.004829 0.032698 -0.079447 0.478972 -0.089216 0.011994 14 H 0.005476 -0.073717 0.377075 -0.028002 0.024790 -0.002038 15 O -0.060477 0.318544 0.208465 -0.003270 0.001298 0.034605 16 H 0.118417 -0.073709 -0.022351 0.003704 -0.005205 -0.013319 17 H 0.464236 -0.134420 0.088411 0.018886 0.004480 -0.014102 18 H 0.406110 -0.002033 -0.097840 -0.007030 -0.000576 0.014874 7 8 9 10 11 12 1 C 0.464703 -0.021983 0.004529 -0.004170 0.007467 0.005996 2 C 0.604922 -0.091812 0.032139 -0.056289 0.068567 0.059636 3 C -1.745683 -0.005833 -0.008555 0.070910 0.072886 -0.005876 4 C -2.119517 0.000426 0.015174 -0.091876 0.320632 0.002243 5 C -1.549966 0.044702 -0.083807 0.096651 -0.532350 -0.536545 6 C -1.473025 -0.048006 0.516394 -0.116581 0.007366 0.324888 7 C 12.122269 0.469273 -0.123801 0.063817 0.012270 0.105393 8 H 0.469273 0.533389 -0.004553 -0.000443 0.000016 0.000120 9 H -0.123801 -0.004553 0.518781 -0.011418 0.000636 0.004997 10 N 0.063817 -0.000443 -0.011418 6.308378 0.406173 0.415916 11 O 0.012270 0.000016 0.000636 0.406173 7.834831 -0.053647 12 O 0.105393 0.000120 0.004997 0.415916 -0.053647 7.822318 13 H -0.006827 0.000065 -0.000275 -0.009586 0.003601 0.000452 14 H 0.028777 -0.000336 0.000089 -0.000602 0.000198 0.000051 15 O -0.348310 0.004765 0.000049 0.000078 0.000014 -0.000006 16 H 0.012189 -0.001291 -0.000002 0.000018 0.000000 -0.000000 17 H -0.067851 -0.000604 0.000023 -0.000037 0.000001 0.000001 18 H 0.044885 0.000260 0.000015 -0.000054 -0.000001 0.000003 13 14 15 16 17 18 1 C 0.004829 0.005476 -0.060477 0.118417 0.464236 0.406110 2 C 0.032698 -0.073717 0.318544 -0.073709 -0.134420 -0.002033 3 C -0.079447 0.377075 0.208465 -0.022351 0.088411 -0.097840 4 C 0.478972 -0.028002 -0.003270 0.003704 0.018886 -0.007030 5 C -0.089216 0.024790 0.001298 -0.005205 0.004480 -0.000576 6 C 0.011994 -0.002038 0.034605 -0.013319 -0.014102 0.014874 7 C -0.006827 0.028777 -0.348310 0.012189 -0.067851 0.044885 8 H 0.000065 -0.000336 0.004765 -0.001291 -0.000604 0.000260 9 H -0.000275 0.000089 0.000049 -0.000002 0.000023 0.000015 10 N -0.009586 -0.000602 0.000078 0.000018 -0.000037 -0.000054 11 O 0.003601 0.000198 0.000014 0.000000 0.000001 -0.000001 12 O 0.000452 0.000051 -0.000006 -0.000000 0.000001 0.000003 13 H 0.519342 -0.005367 0.000031 -0.000000 -0.000007 -0.000006 14 H -0.005367 0.577923 0.000443 -0.000086 0.002088 0.001753 15 O 0.000031 0.000443 8.113052 0.215211 -0.041946 -0.031435 16 H -0.000000 -0.000086 0.215211 0.516588 -0.004678 -0.010951 17 H -0.000007 0.002088 -0.041946 -0.004678 0.614827 -0.060074 18 H -0.000006 0.001753 -0.031435 -0.010951 -0.060074 0.606026 Mulliken charges: 1 1 C -0.041783 2 C 0.439138 3 C -0.507865 4 C -0.120454 5 C 0.719031 6 C -0.241930 7 C -0.493517 8 H 0.121847 9 H 0.139586 10 N -0.070885 11 O -0.148660 12 O -0.145940 13 H 0.138750 14 H 0.091486 15 O -0.411111 16 H 0.265466 17 H 0.130769 18 H 0.136074 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225059 2 C 0.439138 3 C -0.416379 4 C 0.018296 5 C 0.719031 6 C -0.102344 7 C -0.371670 10 N -0.070885 11 O -0.148660 12 O -0.145940 15 O -0.145645 Electronic spatial extent (au): = 2115.6879 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3385 Y= 1.7510 Z= 0.3208 Tot= 6.5837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9268 YY= -61.4282 ZZ= -64.9015 XY= 3.2294 XZ= 1.3448 YZ= -0.2751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8413 YY= 2.6573 ZZ= -0.8160 XY= 3.2294 XZ= 1.3448 YZ= -0.2751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 140.3028 YYY= 0.5794 ZZZ= 0.0275 XYY= 4.8694 XXY= 12.8010 XXZ= 5.9274 XZZ= -6.4539 YZZ= -0.9857 YYZ= -0.0877 XYZ= -1.0434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1895.9769 YYYY= -413.2430 ZZZZ= -74.8525 XXXY= 0.4196 XXXZ= 23.8175 YYYX= -9.4302 YYYZ= -0.7293 ZZZX= 0.9529 ZZZY= 0.1402 XXYY= -459.6043 XXZZ= -360.8797 YYZZ= -92.2635 XXYZ= -3.9417 YYXZ= 0.1201 ZZXY= 2.8073 N-N= 5.781289177540D+02 E-N=-2.445862987530D+03 KE= 5.493837634468D+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 0.000564031 0.000661648 -0.000442904 2 6 0.000386702 -0.000507880 -0.000047965 3 6 -0.000029177 0.000280502 -0.000042396 4 6 0.000000034 -0.000033278 0.000112077 5 6 0.000011094 -0.000200284 -0.000049125 6 6 0.000039472 0.000124118 0.000028519 7 6 -0.000047501 0.000244498 0.000042847 8 1 0.000027187 -0.000063588 0.000010138 9 1 -0.000008133 -0.000082532 0.000000793 10 7 0.000003840 0.000325082 0.000072676 11 8 -0.000085487 -0.000084873 -0.000042092 12 8 0.000080532 -0.000098511 -0.000087071 13 1 -0.000060022 -0.000023071 -0.000029049 14 1 -0.000076412 -0.000051414 0.000009755 15 8 0.003136203 -0.001333129 -0.007356877 16 1 -0.001156315 0.001003568 0.006815976 17 1 -0.001625708 -0.001978743 0.000523887 18 1 -0.001160338 0.001817888 0.000480811 ------------------------------------------------------------------- Cartesian Forces: Max 0.007356877 RMS 0.001539667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006907866 RMS 0.000898081 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00661 0.00744 0.00744 0.01378 0.01544 Eigenvalues --- 0.01802 0.02153 0.02198 0.02206 0.02232 Eigenvalues --- 0.02240 0.02248 0.02263 0.06303 0.07530 Eigenvalues --- 0.11385 0.13968 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22050 0.22984 Eigenvalues --- 0.24000 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.31562 0.33472 0.33526 0.35427 0.35542 Eigenvalues --- 0.35904 0.35933 0.35944 0.41905 0.42669 Eigenvalues --- 0.42976 0.46556 0.46992 0.47581 0.48043 Eigenvalues --- 0.53479 0.92580 0.92819 RFO step: Lambda=-1.68279041D-04 EMin= 6.61380774D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00344929 RMS(Int)= 0.00003252 Iteration 2 RMS(Cart)= 0.00003227 RMS(Int)= 0.00001874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84953 -0.00002 0.00000 -0.00007 -0.00007 2.84946 R2 2.69045 -0.00169 0.00000 -0.00404 -0.00404 2.68640 R3 2.08230 -0.00259 0.00000 -0.00773 -0.00773 2.07457 R4 2.08137 -0.00218 0.00000 -0.00651 -0.00651 2.07486 R5 2.64259 -0.00009 0.00000 -0.00019 -0.00019 2.64241 R6 2.63363 0.00004 0.00000 0.00008 0.00008 2.63371 R7 2.61608 0.00005 0.00000 0.00010 0.00010 2.61618 R8 2.04988 -0.00007 0.00000 -0.00020 -0.00020 2.04968 R9 2.62734 -0.00007 0.00000 -0.00015 -0.00015 2.62720 R10 2.04169 -0.00007 0.00000 -0.00018 -0.00018 2.04151 R11 2.62096 -0.00007 0.00000 -0.00016 -0.00016 2.62080 R12 2.78104 -0.00006 0.00000 -0.00016 -0.00016 2.78088 R13 2.62533 -0.00004 0.00000 -0.00009 -0.00009 2.62525 R14 2.04186 0.00001 0.00000 0.00002 0.00002 2.04188 R15 2.04232 -0.00003 0.00000 -0.00008 -0.00008 2.04224 R16 2.31766 -0.00009 0.00000 -0.00010 -0.00010 2.31756 R17 2.31660 -0.00011 0.00000 -0.00012 -0.00012 2.31648 R18 1.83209 -0.00691 0.00000 -0.01291 -0.01291 1.81918 A1 1.92069 0.00069 0.00000 0.00323 0.00323 1.92392 A2 1.90120 0.00014 0.00000 0.00219 0.00219 1.90339 A3 1.89940 0.00007 0.00000 0.00128 0.00128 1.90068 A4 1.93275 -0.00043 0.00000 -0.00268 -0.00269 1.93006 A5 1.93304 -0.00048 0.00000 -0.00357 -0.00357 1.92947 A6 1.87573 0.00001 0.00000 -0.00039 -0.00040 1.87533 A7 2.07758 0.00011 0.00000 0.00043 0.00043 2.07801 A8 2.12374 -0.00008 0.00000 -0.00030 -0.00031 2.12344 A9 2.08181 -0.00003 0.00000 -0.00008 -0.00009 2.08172 A10 2.11035 0.00000 0.00000 0.00002 0.00002 2.11037 A11 2.09212 -0.00003 0.00000 -0.00020 -0.00021 2.09192 A12 2.08071 0.00003 0.00000 0.00019 0.00019 2.08090 A13 2.07061 -0.00001 0.00000 -0.00004 -0.00004 2.07057 A14 2.12379 0.00001 0.00000 0.00005 0.00005 2.12384 A15 2.08878 -0.00000 0.00000 -0.00001 -0.00001 2.08877 A16 2.12340 0.00003 0.00000 0.00009 0.00009 2.12349 A17 2.07825 0.00003 0.00000 0.00012 0.00012 2.07837 A18 2.08153 -0.00005 0.00000 -0.00021 -0.00021 2.08132 A19 2.07768 -0.00001 0.00000 -0.00007 -0.00007 2.07761 A20 2.08683 0.00001 0.00000 0.00006 0.00006 2.08689 A21 2.11868 0.00000 0.00000 0.00002 0.00002 2.11869 A22 2.10252 0.00002 0.00000 0.00008 0.00008 2.10260 A23 2.08348 -0.00001 0.00000 -0.00006 -0.00006 2.08342 A24 2.09718 -0.00001 0.00000 -0.00001 -0.00002 2.09716 A25 2.05451 0.00003 0.00000 0.00013 0.00003 2.05454 A26 2.05598 -0.00006 0.00000 -0.00021 -0.00031 2.05566 A27 2.17270 0.00003 0.00000 0.00012 0.00002 2.17272 A28 1.88771 0.00190 0.00000 0.01184 0.01184 1.89955 D1 -3.05126 0.00001 0.00000 0.00313 0.00313 -3.04814 D2 0.10124 -0.00007 0.00000 -0.00216 -0.00216 0.09908 D3 -0.92933 0.00000 0.00000 0.00324 0.00324 -0.92609 D4 2.22317 -0.00008 0.00000 -0.00205 -0.00205 2.22112 D5 1.11079 0.00013 0.00000 0.00470 0.00470 1.11549 D6 -2.01989 0.00004 0.00000 -0.00059 -0.00059 -2.02048 D7 -3.02813 -0.00003 0.00000 -0.00428 -0.00428 -3.03240 D8 1.15204 -0.00037 0.00000 -0.00739 -0.00738 1.14466 D9 -0.92718 0.00020 0.00000 -0.00286 -0.00287 -0.93006 D10 -3.12928 -0.00002 0.00000 -0.00167 -0.00167 -3.13095 D11 0.01548 -0.00007 0.00000 -0.00405 -0.00405 0.01143 D12 0.00167 0.00006 0.00000 0.00349 0.00349 0.00515 D13 -3.13675 0.00001 0.00000 0.00111 0.00111 -3.13565 D14 3.13083 0.00003 0.00000 0.00232 0.00232 3.13315 D15 -0.01463 0.00008 0.00000 0.00462 0.00461 -0.01001 D16 0.00018 -0.00005 0.00000 -0.00298 -0.00298 -0.00281 D17 3.13790 -0.00000 0.00000 -0.00069 -0.00069 3.13722 D18 -0.00188 -0.00004 0.00000 -0.00187 -0.00187 -0.00375 D19 -3.14094 -0.00003 0.00000 -0.00164 -0.00164 3.14061 D20 3.13656 0.00001 0.00000 0.00049 0.00049 3.13705 D21 -0.00249 0.00002 0.00000 0.00073 0.00073 -0.00177 D22 0.00027 0.00000 0.00000 -0.00027 -0.00026 0.00001 D23 3.14140 0.00003 0.00000 0.00161 0.00161 -3.14017 D24 3.13938 -0.00000 0.00000 -0.00049 -0.00049 3.13889 D25 -0.00267 0.00003 0.00000 0.00138 0.00138 -0.00129 D26 0.00152 0.00001 0.00000 0.00074 0.00074 0.00227 D27 -3.13846 -0.00003 0.00000 -0.00087 -0.00087 -3.13933 D28 -3.13961 -0.00002 0.00000 -0.00113 -0.00113 -3.14074 D29 0.00359 -0.00006 0.00000 -0.00274 -0.00274 0.00085 D30 -0.00140 -0.00010 0.00000 -0.01241 -0.01241 -0.01381 D31 3.13897 0.00009 0.00000 0.01248 0.01248 -3.13174 D32 3.13975 -0.00007 0.00000 -0.01059 -0.01059 3.12916 D33 -0.00308 0.00012 0.00000 0.01430 0.01430 0.01122 D34 -0.00174 0.00001 0.00000 0.00091 0.00091 -0.00083 D35 -3.13943 -0.00003 0.00000 -0.00141 -0.00141 -3.14084 D36 3.13822 0.00005 0.00000 0.00255 0.00255 3.14077 D37 0.00053 0.00000 0.00000 0.00023 0.00023 0.00076 Item Value Threshold Converged? Maximum Force 0.006908 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.012908 0.001800 NO RMS Displacement 0.003446 0.001200 NO Predicted change in Energy=-8.424305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000703 -0.001717 0.000142 2 6 0 0.000937 -0.002443 1.508011 3 6 0 1.223292 0.000703 2.187042 4 6 0 1.268359 -0.012477 3.570668 5 6 0 0.070490 -0.024397 4.276198 6 6 0 -1.155927 -0.023374 3.628665 7 6 0 -1.185143 -0.012840 2.239792 8 1 0 -2.130773 -0.011163 1.716622 9 1 0 -2.066236 -0.030750 4.210733 10 7 0 0.106909 -0.036634 5.747276 11 8 0 1.206335 -0.050738 6.290527 12 8 0 -0.963036 -0.057691 6.345132 13 1 0 2.205596 -0.011131 4.107953 14 1 0 2.152074 0.014367 1.627018 15 8 0 -1.327768 0.119223 -0.491220 16 1 0 -1.315408 0.018851 -1.448560 17 1 0 0.621876 0.829597 -0.357986 18 1 0 0.460085 -0.933186 -0.356043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507870 0.000000 3 C 2.505447 1.398301 0.000000 4 C 3.788895 2.420953 1.384422 0.000000 5 C 4.276686 2.769148 2.386243 1.390254 0.000000 6 C 3.808470 2.415770 2.782003 2.425004 1.386867 7 C 2.534243 1.393699 2.409050 2.791219 2.392425 8 H 2.736711 2.141911 3.386914 3.871897 3.375969 9 H 4.690647 3.402751 3.862293 3.395518 2.137738 10 N 5.748222 4.240727 3.731349 2.467219 1.471579 11 O 6.405068 4.932319 4.103842 2.720835 2.312651 12 O 6.418009 4.932549 4.698207 3.560733 2.312957 13 H 4.662162 3.408856 2.157535 1.080320 2.141767 14 H 2.697292 2.154493 1.084643 2.135287 3.369370 15 O 1.421583 2.403578 3.700681 4.822464 4.970315 16 H 1.957373 3.236438 4.434291 5.645306 5.890284 17 H 1.097813 2.135370 2.743344 4.069564 4.744365 18 H 1.097968 2.133495 2.814590 4.113402 4.736597 6 7 8 9 10 6 C 0.000000 7 C 1.389220 0.000000 8 H 2.146249 1.080707 0.000000 9 H 1.080519 2.158994 2.495024 0.000000 10 N 2.466464 3.737968 4.610211 2.661496 0.000000 11 O 3.559008 4.704153 5.662019 3.877584 1.226400 12 O 2.723524 4.111589 4.773771 2.402798 1.225829 13 H 3.395543 3.871323 4.952027 4.273114 2.663178 14 H 3.866638 3.393118 4.283861 4.946895 4.600199 15 O 4.125932 2.737921 2.352952 4.761953 6.403236 16 H 5.079905 3.690788 3.268654 5.709099 7.335266 17 H 4.447644 3.274671 3.547951 5.370228 6.187873 18 H 4.395129 3.208142 3.443634 5.296427 6.178919 11 12 13 14 15 11 O 0.000000 12 O 2.170069 0.000000 13 H 2.400775 3.879094 0.000000 14 H 4.758884 5.654176 2.481643 0.000000 15 O 7.241730 6.848361 5.801211 4.075197 0.000000 16 H 8.139871 7.802030 6.578237 4.634936 0.962666 17 H 6.731962 6.944856 4.812443 2.635592 2.079301 18 H 6.746295 6.906339 4.881010 2.773665 2.079003 16 17 18 16 H 0.000000 17 H 2.366375 0.000000 18 H 2.291799 1.770193 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106249 0.476874 0.036814 2 6 0 1.610372 0.288220 0.015989 3 6 0 0.783753 1.415873 -0.002601 4 6 0 -0.594669 1.287299 -0.009408 5 6 0 -1.144758 0.010525 -0.001948 6 6 0 -0.348814 -1.125115 0.012042 7 6 0 1.032789 -0.980150 0.021495 8 1 0 1.670214 -1.852796 0.031736 9 1 0 -0.812365 -2.101143 0.015373 10 7 0 -2.608837 -0.137586 -0.010907 11 8 0 -3.285623 0.885164 -0.009731 12 8 0 -3.068264 -1.273930 0.006627 13 1 0 -1.245000 2.149842 -0.022833 14 1 0 1.223215 2.407449 -0.012621 15 8 0 3.761817 -0.779923 -0.070853 16 1 0 4.708487 -0.647449 0.043132 17 1 0 3.396017 1.135628 -0.792205 18 1 0 3.388317 0.979925 0.971111 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4703470 0.5702588 0.4913937 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2185216022 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.51D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000052 0.000003 -0.000014 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) = -551.454105629 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0037 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 -0.000433791 0.000123921 -0.000425386 2 6 -0.000018146 0.000172970 -0.000087740 3 6 -0.000008327 -0.000105239 -0.000093893 4 6 -0.000037961 0.000119782 0.000038403 5 6 0.000034956 0.000950822 -0.000032433 6 6 -0.000033196 0.000107549 -0.000023591 7 6 -0.000024097 -0.000110460 0.000011047 8 1 -0.000003497 -0.000006934 -0.000033731 9 1 0.000003856 0.000010823 -0.000004834 10 7 0.000012521 -0.003740831 -0.000036045 11 8 -0.000002554 0.001334661 0.000023795 12 8 -0.000006915 0.001328146 0.000045372 13 1 0.000002957 0.000015608 -0.000004262 14 1 -0.000000717 -0.000023987 -0.000001637 15 8 0.000501913 -0.000200245 -0.000083686 16 1 -0.000061547 0.000129771 0.000454641 17 1 0.000023530 -0.000075999 0.000133306 18 1 0.000051014 -0.000030356 0.000120674 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740831 RMS 0.000601019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001369589 RMS 0.000316620 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.42D-05 DEPred=-8.42D-05 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.0454D-01 1.0907D-01 Trust test= 6.43D-01 RLast= 3.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00660 0.00743 0.01102 0.01423 0.01729 Eigenvalues --- 0.01806 0.02153 0.02198 0.02222 0.02232 Eigenvalues --- 0.02239 0.02263 0.02290 0.06279 0.07510 Eigenvalues --- 0.11643 0.13983 0.15492 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.21998 0.22378 0.22987 Eigenvalues --- 0.23998 0.24981 0.25000 0.25000 0.25006 Eigenvalues --- 0.30620 0.31809 0.33516 0.35426 0.35545 Eigenvalues --- 0.35905 0.35933 0.35943 0.40084 0.42672 Eigenvalues --- 0.42975 0.46502 0.46979 0.47235 0.47589 Eigenvalues --- 0.48049 0.92578 0.92818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.23512471D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.82625 1.82625 Iteration 1 RMS(Cart)= 0.02589787 RMS(Int)= 0.00174212 Iteration 2 RMS(Cart)= 0.00160500 RMS(Int)= 0.00097912 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00097911 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84946 -0.00020 0.00012 -0.00079 -0.00067 2.84880 R2 2.68640 -0.00055 0.00738 -0.02059 -0.01321 2.67320 R3 2.07457 -0.00009 0.01412 -0.03774 -0.02362 2.05095 R4 2.07486 0.00001 0.01189 -0.03160 -0.01971 2.05515 R5 2.64241 -0.00007 0.00034 -0.00102 -0.00068 2.64173 R6 2.63371 -0.00000 -0.00014 0.00038 0.00023 2.63394 R7 2.61618 0.00002 -0.00018 0.00052 0.00034 2.61652 R8 2.04968 -0.00000 0.00037 -0.00097 -0.00061 2.04907 R9 2.62720 -0.00001 0.00027 -0.00072 -0.00045 2.62675 R10 2.04151 0.00000 0.00034 -0.00090 -0.00056 2.04095 R11 2.62080 0.00004 0.00029 -0.00071 -0.00042 2.62037 R12 2.78088 0.00004 0.00030 -0.00071 -0.00041 2.78047 R13 2.62525 -0.00002 0.00016 -0.00045 -0.00029 2.62495 R14 2.04188 -0.00001 -0.00004 0.00009 0.00005 2.04194 R15 2.04224 0.00002 0.00015 -0.00035 -0.00020 2.04204 R16 2.31756 -0.00001 0.00019 -0.00050 -0.00032 2.31724 R17 2.31648 0.00001 0.00022 -0.00058 -0.00036 2.31612 R18 1.81918 -0.00047 0.02358 -0.06337 -0.03979 1.77939 A1 1.92392 -0.00035 -0.00590 0.01443 0.00853 1.93245 A2 1.90339 -0.00003 -0.00399 0.01005 0.00606 1.90945 A3 1.90068 -0.00001 -0.00234 0.00579 0.00346 1.90414 A4 1.93006 0.00021 0.00491 -0.01208 -0.00720 1.92286 A5 1.92947 0.00019 0.00652 -0.01644 -0.00993 1.91954 A6 1.87533 0.00001 0.00073 -0.00163 -0.00094 1.87439 A7 2.07801 0.00001 -0.00079 0.00210 0.00129 2.07930 A8 2.12344 -0.00007 0.00056 -0.00172 -0.00118 2.12225 A9 2.08172 0.00006 0.00016 -0.00027 -0.00012 2.08160 A10 2.11037 -0.00004 -0.00004 -0.00004 -0.00008 2.11029 A11 2.09192 0.00002 0.00037 -0.00094 -0.00057 2.09135 A12 2.08090 0.00002 -0.00035 0.00099 0.00064 2.08154 A13 2.07057 0.00001 0.00007 -0.00015 -0.00008 2.07049 A14 2.12384 -0.00001 -0.00009 0.00020 0.00011 2.12395 A15 2.08877 -0.00000 0.00002 -0.00005 -0.00003 2.08874 A16 2.12349 0.00000 -0.00016 0.00046 0.00029 2.12378 A17 2.07837 -0.00002 -0.00022 0.00050 0.00028 2.07865 A18 2.08132 0.00002 0.00038 -0.00097 -0.00059 2.08073 A19 2.07761 -0.00002 0.00013 -0.00041 -0.00028 2.07733 A20 2.08689 0.00001 -0.00010 0.00031 0.00020 2.08709 A21 2.11869 0.00001 -0.00003 0.00010 0.00006 2.11876 A22 2.10260 -0.00001 -0.00015 0.00035 0.00020 2.10280 A23 2.08342 -0.00002 0.00011 -0.00040 -0.00030 2.08312 A24 2.09716 0.00003 0.00003 0.00007 0.00009 2.09725 A25 2.05454 0.00002 -0.00005 0.00160 -0.00356 2.05098 A26 2.05566 0.00006 0.00057 0.00007 -0.00446 2.05120 A27 2.17272 -0.00002 -0.00003 0.00143 -0.00378 2.16894 A28 1.89955 0.00012 -0.02162 0.05792 0.03630 1.93585 D1 -3.04814 -0.00002 -0.00571 0.01385 0.00813 -3.04001 D2 0.09908 0.00001 0.00394 -0.01000 -0.00606 0.09302 D3 -0.92609 -0.00000 -0.00591 0.01448 0.00857 -0.91752 D4 2.22112 0.00002 0.00374 -0.00936 -0.00562 2.21551 D5 1.11549 -0.00002 -0.00858 0.02141 0.01283 1.12832 D6 -2.02048 0.00001 0.00108 -0.00243 -0.00135 -2.02183 D7 -3.03240 -0.00005 0.00781 -0.02216 -0.01435 -3.04676 D8 1.14466 0.00009 0.01348 -0.03632 -0.02281 1.12186 D9 -0.93006 -0.00017 0.00525 -0.01618 -0.01097 -0.94103 D10 -3.13095 -0.00000 0.00305 -0.00779 -0.00475 -3.13570 D11 0.01143 0.00000 0.00740 -0.01882 -0.01143 0.00000 D12 0.00515 -0.00003 -0.00637 0.01547 0.00910 0.01426 D13 -3.13565 -0.00002 -0.00202 0.00444 0.00242 -3.13323 D14 3.13315 -0.00000 -0.00423 0.01063 0.00640 3.13954 D15 -0.01001 -0.00001 -0.00843 0.02125 0.01282 0.00280 D16 -0.00281 0.00002 0.00545 -0.01327 -0.00782 -0.01062 D17 3.13722 0.00001 0.00125 -0.00265 -0.00139 3.13582 D18 -0.00375 0.00004 0.00342 -0.00758 -0.00417 -0.00792 D19 3.14061 0.00000 0.00299 -0.00757 -0.00458 3.13603 D20 3.13705 0.00003 -0.00090 0.00338 0.00248 3.13953 D21 -0.00177 -0.00000 -0.00133 0.00340 0.00207 0.00030 D22 0.00001 -0.00005 0.00048 -0.00263 -0.00215 -0.00214 D23 -3.14017 -0.00004 -0.00293 0.00618 0.00325 -3.13692 D24 3.13889 -0.00001 0.00090 -0.00265 -0.00175 3.13714 D25 -0.00129 -0.00001 -0.00252 0.00617 0.00365 0.00236 D26 0.00227 0.00004 -0.00136 0.00474 0.00338 0.00565 D27 -3.13933 0.00001 0.00158 -0.00378 -0.00220 -3.14153 D28 -3.14074 0.00004 0.00207 -0.00410 -0.00203 3.14042 D29 0.00085 0.00001 0.00501 -0.01261 -0.00761 -0.00676 D30 -0.01381 0.00137 0.02267 0.06938 0.09166 0.07785 D31 -3.13174 -0.00136 -0.02278 -0.06869 -0.09108 3.06036 D32 3.12916 0.00137 0.01933 0.07798 0.09692 -3.05711 D33 0.01122 -0.00136 -0.02612 -0.06009 -0.08582 -0.07459 D34 -0.00083 -0.00003 -0.00166 0.00336 0.00169 0.00087 D35 -3.14084 -0.00002 0.00257 -0.00735 -0.00478 3.13756 D36 3.14077 -0.00000 -0.00466 0.01204 0.00738 -3.13504 D37 0.00076 0.00001 -0.00043 0.00133 0.00090 0.00166 Item Value Threshold Converged? Maximum Force 0.001370 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.131436 0.001800 NO RMS Displacement 0.025938 0.001200 NO Predicted change in Energy=-2.677824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003023 0.003741 0.000934 2 6 0 0.004055 -0.013968 1.508348 3 6 0 1.225504 -0.008095 2.188249 4 6 0 1.269429 -0.030870 3.571965 5 6 0 0.071141 -0.050153 4.276149 6 6 0 -1.154680 -0.044557 3.627992 7 6 0 -1.182647 -0.025866 2.239333 8 1 0 -2.127648 -0.024985 1.715247 9 1 0 -2.065471 -0.060009 4.209200 10 7 0 0.105772 -0.068434 5.746991 11 8 0 1.202293 0.018815 6.288907 12 8 0 -0.964642 0.003002 6.339696 13 1 0 2.205896 -0.031760 4.110000 14 1 0 2.154122 0.009028 1.628670 15 8 0 -1.315027 0.128828 -0.497237 16 1 0 -1.327762 0.057314 -1.436043 17 1 0 0.615688 0.827832 -0.350387 18 1 0 0.453319 -0.915662 -0.366043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507518 0.000000 3 C 2.505783 1.397941 0.000000 4 C 3.789095 2.420738 1.384600 0.000000 5 C 4.276096 2.768850 2.386136 1.390015 0.000000 6 C 3.807644 2.415883 2.781989 2.424796 1.386642 7 C 2.533203 1.393823 2.408759 2.790809 2.391902 8 H 2.734859 2.141748 3.386391 3.871379 3.375430 9 H 4.689587 3.402890 3.862312 3.395361 2.137684 10 N 5.747428 4.240213 3.731231 2.467032 1.471364 11 O 6.401334 4.928549 4.100812 2.718226 2.309861 12 O 6.412197 4.927534 4.693759 3.557043 2.309524 13 H 4.662438 3.408374 2.157511 1.080024 2.141290 14 H 2.697550 2.153554 1.084321 2.135572 3.369192 15 O 1.414595 2.404733 3.699309 4.823207 4.973802 16 H 1.959276 3.232376 4.433840 5.642102 5.881973 17 H 1.085317 2.130169 2.741409 4.068119 4.740488 18 H 1.087539 2.127964 2.818573 4.117863 4.737626 6 7 8 9 10 6 C 0.000000 7 C 1.389066 0.000000 8 H 2.146076 1.080599 0.000000 9 H 1.080547 2.158916 2.494974 0.000000 10 N 2.465657 3.737044 4.609231 2.660670 0.000000 11 O 3.555251 4.699893 5.657632 3.874233 1.226232 12 O 2.718771 4.106256 4.768532 2.398919 1.225638 13 H 3.394991 3.870614 4.951211 4.272612 2.663007 14 H 3.866307 3.392367 4.282780 4.946601 4.600251 15 O 4.131983 2.744133 2.362011 4.769630 6.406869 16 H 5.068015 3.679180 3.252264 5.694449 7.325763 17 H 4.441032 3.266414 3.538366 5.363461 6.183957 18 H 4.392812 3.202515 3.433142 5.292380 6.181243 11 12 13 14 15 11 O 0.000000 12 O 2.167588 0.000000 13 H 2.399461 3.876218 0.000000 14 H 4.756457 5.649822 2.482205 0.000000 15 O 7.238837 6.847062 5.800803 4.070483 0.000000 16 H 8.128808 7.784403 6.576721 4.638783 0.941612 17 H 6.714078 6.923511 4.812765 2.637022 2.058600 18 H 6.761846 6.915308 4.887511 2.779687 2.057965 16 17 18 16 H 0.000000 17 H 2.355705 0.000000 18 H 2.294304 1.751108 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.105013 0.474185 0.020974 2 6 0 1.609028 0.288097 0.023991 3 6 0 0.782866 1.415622 0.004437 4 6 0 -0.595762 1.287479 0.013476 5 6 0 -1.145920 0.011119 0.032822 6 6 0 -0.350593 -1.124738 0.040622 7 6 0 1.030916 -0.980128 0.035623 8 1 0 1.668231 -1.852727 0.045307 9 1 0 -0.814380 -2.100574 0.055673 10 7 0 -2.609795 -0.137086 0.036572 11 8 0 -3.282695 0.883246 -0.062286 12 8 0 -3.064274 -1.273129 -0.034449 13 1 0 -1.245858 2.149878 0.003715 14 1 0 1.222996 2.406454 -0.012598 15 8 0 3.764212 -0.772352 -0.091637 16 1 0 4.696544 -0.668083 -0.010909 17 1 0 3.386107 1.122001 -0.803181 18 1 0 3.403690 0.970721 0.941291 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4751491 0.5705265 0.4918294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.6640866939 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.54D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000036 -0.000039 -0.000028 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -551.451902711 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0036 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 -0.003508298 -0.001525307 0.000216557 2 6 -0.001158664 0.001852613 -0.000044291 3 6 0.000008519 -0.000577863 -0.000175814 4 6 -0.000141109 -0.000821434 -0.000199998 5 6 0.000127482 -0.005970106 -0.000788719 6 6 -0.000194583 -0.001286902 -0.000170448 7 6 0.000084455 -0.000455528 -0.000080698 8 1 -0.000084422 0.000298886 -0.000126373 9 1 0.000042470 0.000180106 -0.000038110 10 7 -0.000211984 0.025362842 -0.001082618 11 8 0.001453751 -0.009049837 0.001016433 12 8 -0.001269399 -0.009068666 0.001268939 13 1 0.000184323 0.000040782 0.000055632 14 1 0.000230788 0.000202816 -0.000027723 15 8 -0.007130370 0.002684342 0.024101660 16 1 0.002548545 -0.002022153 -0.021441505 17 1 0.005222593 0.006009555 -0.001261915 18 1 0.003795906 -0.005854146 -0.001221010 ------------------------------------------------------------------- Cartesian Forces: Max 0.025362842 RMS 0.006233834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021496686 RMS 0.003464012 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.20D-03 DEPred=-2.68D-04 R=-8.23D+00 Trust test=-8.23D+00 RLast= 1.99D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.00744 0.01367 0.01550 0.01802 Eigenvalues --- 0.02153 0.02198 0.02207 0.02232 0.02239 Eigenvalues --- 0.02248 0.02263 0.06209 0.07457 0.11573 Eigenvalues --- 0.11704 0.14022 0.15679 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.21998 0.22357 0.22986 Eigenvalues --- 0.23999 0.24981 0.25000 0.25002 0.25039 Eigenvalues --- 0.31474 0.33365 0.33669 0.35426 0.35588 Eigenvalues --- 0.35905 0.35933 0.35944 0.40755 0.42671 Eigenvalues --- 0.42974 0.46547 0.46991 0.47580 0.48040 Eigenvalues --- 0.52576 0.92602 0.92851 RFO step: Lambda=-1.82535286D-05 EMin= 6.61464946D-03 Quartic linear search produced a step of -0.90288. Iteration 1 RMS(Cart)= 0.02273543 RMS(Int)= 0.00110850 Iteration 2 RMS(Cart)= 0.00122236 RMS(Int)= 0.00014806 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00014805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84880 -0.00040 0.00060 -0.00055 0.00005 2.84884 R2 2.67320 0.00339 0.01192 -0.00015 0.01177 2.68497 R3 2.05095 0.00792 0.02132 0.00200 0.02332 2.07427 R4 2.05515 0.00693 0.01779 0.00192 0.01972 2.07487 R5 2.64173 0.00002 0.00061 -0.00011 0.00051 2.64223 R6 2.63394 -0.00012 -0.00021 -0.00003 -0.00025 2.63370 R7 2.61652 -0.00002 -0.00030 0.00003 -0.00027 2.61624 R8 2.04907 0.00022 0.00055 0.00006 0.00060 2.04968 R9 2.62675 0.00016 0.00041 0.00003 0.00043 2.62718 R10 2.04095 0.00019 0.00051 0.00005 0.00055 2.04150 R11 2.62037 0.00034 0.00038 0.00012 0.00050 2.62088 R12 2.78047 0.00111 0.00037 0.00038 0.00075 2.78122 R13 2.62495 0.00009 0.00026 -0.00001 0.00025 2.62521 R14 2.04194 -0.00006 -0.00005 -0.00003 -0.00008 2.04186 R15 2.04204 0.00014 0.00018 0.00007 0.00026 2.04229 R16 2.31724 0.00111 0.00029 0.00011 0.00039 2.31764 R17 2.31612 0.00119 0.00033 0.00013 0.00045 2.31657 R18 1.77939 0.02150 0.03592 0.00312 0.03905 1.81843 A1 1.93245 -0.00309 -0.00770 -0.00250 -0.01019 1.92225 A2 1.90945 -0.00057 -0.00547 -0.00129 -0.00676 1.90269 A3 1.90414 -0.00031 -0.00312 -0.00091 -0.00403 1.90011 A4 1.92286 0.00198 0.00650 0.00208 0.00856 1.93142 A5 1.91954 0.00203 0.00897 0.00214 0.01110 1.93063 A6 1.87439 0.00003 0.00085 0.00053 0.00136 1.87575 A7 2.07930 -0.00026 -0.00117 -0.00005 -0.00123 2.07808 A8 2.12225 0.00006 0.00107 -0.00016 0.00090 2.12315 A9 2.08160 0.00020 0.00011 0.00023 0.00034 2.08194 A10 2.11029 -0.00009 0.00007 -0.00017 -0.00010 2.11019 A11 2.09135 0.00014 0.00052 0.00014 0.00065 2.09200 A12 2.08154 -0.00005 -0.00058 0.00004 -0.00054 2.08100 A13 2.07049 0.00009 0.00007 0.00009 0.00015 2.07064 A14 2.12395 -0.00009 -0.00010 -0.00009 -0.00019 2.12376 A15 2.08874 0.00000 0.00003 0.00001 0.00003 2.08878 A16 2.12378 -0.00013 -0.00026 -0.00001 -0.00027 2.12351 A17 2.07865 -0.00012 -0.00026 -0.00012 -0.00037 2.07828 A18 2.08073 0.00025 0.00053 0.00013 0.00066 2.08140 A19 2.07733 0.00000 0.00025 -0.00004 0.00021 2.07753 A20 2.08709 0.00001 -0.00018 0.00004 -0.00015 2.08694 A21 2.11876 -0.00001 -0.00006 0.00001 -0.00005 2.11871 A22 2.10280 -0.00007 -0.00018 -0.00007 -0.00025 2.10256 A23 2.08312 -0.00004 0.00027 -0.00013 0.00014 2.08326 A24 2.09725 0.00011 -0.00008 0.00020 0.00012 2.09737 A25 2.05098 0.00140 0.00321 -0.00013 0.00386 2.05484 A26 2.05120 0.00179 0.00403 0.00013 0.00493 2.05613 A27 2.16894 -0.00031 0.00341 -0.00092 0.00328 2.17221 A28 1.93585 -0.00510 -0.03278 -0.00238 -0.03516 1.90069 D1 -3.04001 -0.00010 -0.00734 -0.00173 -0.00907 -3.04907 D2 0.09302 0.00020 0.00547 0.00092 0.00639 0.09941 D3 -0.91752 -0.00001 -0.00774 -0.00159 -0.00933 -0.92685 D4 2.21551 0.00030 0.00507 0.00105 0.00612 2.22163 D5 1.12832 -0.00047 -0.01159 -0.00221 -0.01380 1.11452 D6 -2.02183 -0.00016 0.00122 0.00044 0.00165 -2.02018 D7 -3.04676 -0.00011 0.01296 -0.00244 0.01051 -3.03624 D8 1.12186 0.00133 0.02059 -0.00056 0.02005 1.14191 D9 -0.94103 -0.00116 0.00991 -0.00379 0.00609 -0.93494 D10 -3.13570 0.00006 0.00428 0.00050 0.00479 -3.13091 D11 0.00000 0.00023 0.01032 0.00143 0.01175 0.01175 D12 0.01426 -0.00024 -0.00822 -0.00208 -0.01030 0.00396 D13 -3.13323 -0.00006 -0.00218 -0.00115 -0.00334 -3.13657 D14 3.13954 -0.00012 -0.00577 -0.00094 -0.00672 3.13283 D15 0.00280 -0.00029 -0.01157 -0.00190 -0.01347 -0.01067 D16 -0.01062 0.00019 0.00706 0.00171 0.00876 -0.00186 D17 3.13582 0.00001 0.00126 0.00075 0.00200 3.13783 D18 -0.00792 -0.00004 0.00376 0.00103 0.00479 -0.00313 D19 3.13603 0.00020 0.00413 0.00102 0.00515 3.14119 D20 3.13953 -0.00021 -0.00224 0.00011 -0.00213 3.13741 D21 0.00030 0.00003 -0.00187 0.00010 -0.00177 -0.00146 D22 -0.00214 0.00039 0.00194 0.00040 0.00234 0.00020 D23 -3.13692 0.00025 -0.00293 -0.00030 -0.00323 -3.14015 D24 3.13714 0.00015 0.00158 0.00041 0.00199 3.13913 D25 0.00236 0.00001 -0.00330 -0.00029 -0.00358 -0.00123 D26 0.00565 -0.00044 -0.00305 -0.00076 -0.00381 0.00183 D27 -3.14153 -0.00006 0.00199 -0.00006 0.00193 -3.13960 D28 3.14042 -0.00030 0.00183 -0.00006 0.00177 -3.14099 D29 -0.00676 0.00007 0.00687 0.00064 0.00751 0.00076 D30 0.07785 -0.00934 -0.08276 0.00378 -0.07897 -0.00113 D31 3.06036 0.00946 0.08223 -0.00234 0.07990 3.14026 D32 -3.05711 -0.00947 -0.08751 0.00310 -0.08441 -3.14151 D33 -0.07459 0.00933 0.07748 -0.00302 0.07446 -0.00013 D34 0.00087 0.00014 -0.00153 -0.00032 -0.00184 -0.00098 D35 3.13756 0.00031 0.00432 0.00065 0.00497 -3.14065 D36 -3.13504 -0.00024 -0.00666 -0.00103 -0.00770 3.14045 D37 0.00166 -0.00006 -0.00082 -0.00007 -0.00088 0.00078 Item Value Threshold Converged? Maximum Force 0.021497 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.113828 0.001800 NO RMS Displacement 0.022783 0.001200 NO Predicted change in Energy=-5.225390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001075 -0.000977 0.000057 2 6 0 0.001333 -0.002737 1.507599 3 6 0 1.223577 -0.000729 2.186645 4 6 0 1.268321 -0.014936 3.570304 5 6 0 0.070349 -0.027498 4.275630 6 6 0 -1.156012 -0.026340 3.627899 7 6 0 -1.184930 -0.014486 2.239050 8 1 0 -2.130364 -0.012506 1.715468 9 1 0 -2.066427 -0.034484 4.209771 10 7 0 0.106670 -0.040803 5.746881 11 8 0 1.205965 -0.041420 6.290673 12 8 0 -0.963190 -0.050285 6.345285 13 1 0 2.205474 -0.013946 4.107731 14 1 0 2.152435 0.013108 1.626753 15 8 0 -1.327554 0.119792 -0.488714 16 1 0 -1.317416 0.023853 -1.446140 17 1 0 0.622132 0.830793 -0.356735 18 1 0 0.460928 -0.932197 -0.356185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507543 0.000000 3 C 2.505131 1.398210 0.000000 4 C 3.788505 2.420777 1.384455 0.000000 5 C 4.276217 2.769002 2.386317 1.390244 0.000000 6 C 3.807983 2.415715 2.782142 2.425044 1.386909 7 C 2.533749 1.393693 2.409117 2.791179 2.392394 8 H 2.736019 2.141830 3.386896 3.871883 3.376061 9 H 4.690136 3.402701 3.862422 3.395562 2.137802 10 N 5.747932 4.240762 3.731537 2.467304 1.471759 11 O 6.405095 4.932589 4.104267 2.721212 2.313053 12 O 6.418268 4.933130 4.698796 3.561096 2.313481 13 H 4.661817 3.408673 2.157514 1.080317 2.141759 14 H 2.697163 2.154457 1.084641 2.135377 3.369463 15 O 1.420823 2.401295 3.698695 4.819994 4.967374 16 H 1.957171 3.234869 4.433327 5.643780 5.887884 17 H 1.097659 2.134457 2.742617 4.068717 4.743410 18 H 1.097973 2.132795 2.813406 4.112246 4.735477 6 7 8 9 10 6 C 0.000000 7 C 1.389201 0.000000 8 H 2.146380 1.080734 0.000000 9 H 1.080507 2.158975 2.495219 0.000000 10 N 2.466710 3.738154 4.610576 2.661785 0.000000 11 O 3.559427 4.704545 5.662545 3.877982 1.226441 12 O 2.724323 4.112373 4.774822 2.403706 1.225878 13 H 3.395582 3.871280 4.952011 4.273169 2.663177 14 H 3.866777 3.393181 4.283794 4.947023 4.600382 15 O 4.122777 2.734789 2.349558 4.758728 6.400425 16 H 5.076854 3.687771 3.264655 5.705589 7.332923 17 H 4.446773 3.273847 3.547029 5.369360 6.187044 18 H 4.394087 3.207225 3.442728 5.295410 6.177985 11 12 13 14 15 11 O 0.000000 12 O 2.169860 0.000000 13 H 2.401043 3.879226 0.000000 14 H 4.759299 5.654704 2.481693 0.000000 15 O 7.239115 6.845818 5.798921 4.073930 0.000000 16 H 8.138181 7.799825 6.577056 4.634938 0.962274 17 H 6.729758 6.943099 4.811654 2.635272 2.079476 18 H 6.747539 6.907646 4.879874 2.772514 2.079162 16 17 18 16 H 0.000000 17 H 2.366391 0.000000 18 H 2.294459 1.770345 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106364 0.476960 0.034717 2 6 0 1.610765 0.288508 0.015821 3 6 0 0.784219 1.416124 -0.001288 4 6 0 -0.594225 1.287352 -0.006252 5 6 0 -1.144218 0.010553 0.002327 6 6 0 -0.348178 -1.125076 0.015861 7 6 0 1.033401 -0.979947 0.023174 8 1 0 1.671142 -1.852403 0.032852 9 1 0 -0.811617 -2.101140 0.020350 10 7 0 -2.608490 -0.137543 -0.004699 11 8 0 -3.285512 0.885030 -0.016747 12 8 0 -3.068398 -1.273862 0.001659 13 1 0 -1.244622 2.149851 -0.019050 14 1 0 1.223627 2.407717 -0.011858 15 8 0 3.759202 -0.780389 -0.073041 16 1 0 4.706377 -0.650193 0.035958 17 1 0 3.394405 1.135305 -0.795024 18 1 0 3.389019 0.980574 0.968538 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4698434 0.5704755 0.4915491 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2692248693 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.51D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000014 -0.000008 0.000032 Ang= 0.00 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000050 0.000030 0.000060 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) = -551.454139235 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0037 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 -0.000279803 0.000064361 -0.000121161 2 6 0.000068275 -0.000001631 0.000097746 3 6 -0.000018307 0.000002226 0.000016294 4 6 0.000002147 -0.000002852 0.000036641 5 6 0.000017653 -0.000023910 0.000068092 6 6 -0.000002726 0.000003205 0.000008664 7 6 -0.000030889 0.000000882 0.000047755 8 1 0.000019307 0.000003268 0.000012270 9 1 -0.000002776 -0.000003739 0.000009087 10 7 0.000010090 0.000085384 0.000179702 11 8 -0.000000360 -0.000026884 -0.000145751 12 8 -0.000008854 -0.000032159 -0.000159198 13 1 0.000002830 0.000000791 0.000007984 14 1 0.000001421 -0.000002034 0.000002485 15 8 0.000191630 -0.000115276 -0.000099368 16 1 -0.000013269 0.000079512 0.000060965 17 1 0.000025355 -0.000005359 -0.000028593 18 1 0.000018278 -0.000025787 0.000006387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279803 RMS 0.000072470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211068 RMS 0.000051118 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.36D-05 DEPred=-5.23D-05 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 2.5227D-01 7.5806D-02 Trust test= 6.43D-01 RLast= 2.53D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.00743 0.01323 0.01552 0.01802 Eigenvalues --- 0.02153 0.02198 0.02207 0.02231 0.02239 Eigenvalues --- 0.02248 0.02263 0.06290 0.07517 0.11580 Eigenvalues --- 0.11633 0.13976 0.15721 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.22000 0.22640 0.23029 Eigenvalues --- 0.24001 0.24996 0.25000 0.25002 0.25358 Eigenvalues --- 0.31818 0.33428 0.33919 0.35427 0.35640 Eigenvalues --- 0.35909 0.35934 0.35944 0.40108 0.42696 Eigenvalues --- 0.42980 0.46543 0.46992 0.47578 0.48037 Eigenvalues --- 0.53455 0.92607 0.92865 RFO step: Lambda=-1.09894201D-06 EMin= 6.61445162D-03 Quartic linear search produced a step of -0.02144. Iteration 1 RMS(Cart)= 0.00069834 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84884 0.00018 0.00001 0.00053 0.00054 2.84938 R2 2.68497 -0.00016 0.00003 -0.00047 -0.00044 2.68452 R3 2.07427 0.00002 0.00001 0.00002 0.00002 2.07430 R4 2.07487 0.00003 -0.00000 0.00007 0.00006 2.07493 R5 2.64223 0.00002 0.00000 0.00004 0.00004 2.64228 R6 2.63370 0.00005 0.00000 0.00010 0.00010 2.63380 R7 2.61624 0.00001 -0.00000 0.00002 0.00002 2.61626 R8 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R9 2.62718 -0.00004 0.00000 -0.00008 -0.00008 2.62710 R10 2.04150 0.00001 0.00000 0.00002 0.00002 2.04152 R11 2.62088 -0.00001 -0.00000 -0.00003 -0.00003 2.62085 R12 2.78122 -0.00013 -0.00001 -0.00033 -0.00034 2.78088 R13 2.62521 -0.00000 0.00000 -0.00001 -0.00001 2.62520 R14 2.04186 0.00001 0.00000 0.00002 0.00002 2.04188 R15 2.04229 -0.00002 -0.00000 -0.00006 -0.00006 2.04223 R16 2.31764 -0.00006 -0.00000 -0.00007 -0.00007 2.31757 R17 2.31657 -0.00007 -0.00000 -0.00007 -0.00007 2.31650 R18 1.81843 -0.00007 0.00002 -0.00021 -0.00020 1.81824 A1 1.92225 0.00017 0.00004 0.00071 0.00075 1.92300 A2 1.90269 -0.00004 0.00001 -0.00018 -0.00017 1.90252 A3 1.90011 -0.00004 0.00001 -0.00023 -0.00021 1.89989 A4 1.93142 -0.00004 -0.00003 -0.00003 -0.00006 1.93136 A5 1.93063 -0.00004 -0.00002 -0.00005 -0.00008 1.93055 A6 1.87575 -0.00000 -0.00001 -0.00025 -0.00026 1.87549 A7 2.07808 -0.00002 -0.00000 -0.00007 -0.00008 2.07800 A8 2.12315 0.00005 0.00001 0.00019 0.00020 2.12335 A9 2.08194 -0.00004 -0.00000 -0.00011 -0.00012 2.08182 A10 2.11019 0.00002 0.00000 0.00010 0.00010 2.11029 A11 2.09200 -0.00001 -0.00000 -0.00003 -0.00004 2.09196 A12 2.08100 -0.00001 -0.00000 -0.00007 -0.00007 2.08093 A13 2.07064 -0.00002 -0.00000 -0.00008 -0.00008 2.07056 A14 2.12376 0.00001 0.00000 0.00007 0.00007 2.12384 A15 2.08878 0.00000 -0.00000 0.00001 0.00001 2.08879 A16 2.12351 0.00003 -0.00000 0.00009 0.00009 2.12360 A17 2.07828 -0.00000 0.00000 -0.00002 -0.00001 2.07827 A18 2.08140 -0.00002 -0.00000 -0.00007 -0.00008 2.08132 A19 2.07753 -0.00000 0.00000 -0.00003 -0.00003 2.07751 A20 2.08694 -0.00000 -0.00000 -0.00002 -0.00003 2.08692 A21 2.11871 0.00001 -0.00000 0.00005 0.00005 2.11876 A22 2.10256 0.00001 0.00000 0.00003 0.00003 2.10259 A23 2.08326 -0.00000 0.00000 -0.00002 -0.00002 2.08324 A24 2.09737 -0.00000 -0.00000 -0.00001 -0.00002 2.09735 A25 2.05484 -0.00009 -0.00001 -0.00035 -0.00035 2.05448 A26 2.05613 -0.00012 -0.00001 -0.00046 -0.00046 2.05567 A27 2.17221 0.00021 0.00001 0.00080 0.00082 2.17303 A28 1.90069 0.00004 -0.00002 0.00034 0.00032 1.90101 D1 -3.04907 -0.00000 0.00002 -0.00029 -0.00027 -3.04934 D2 0.09941 -0.00000 -0.00001 -0.00030 -0.00030 0.09911 D3 -0.92685 0.00002 0.00002 0.00001 0.00002 -0.92683 D4 2.22163 0.00002 -0.00001 -0.00000 -0.00001 2.22162 D5 1.11452 -0.00002 0.00002 -0.00052 -0.00050 1.11402 D6 -2.02018 -0.00003 -0.00001 -0.00053 -0.00054 -2.02072 D7 -3.03624 -0.00004 0.00008 -0.00316 -0.00308 -3.03932 D8 1.14191 -0.00007 0.00006 -0.00338 -0.00332 1.13859 D9 -0.93494 -0.00001 0.00010 -0.00301 -0.00290 -0.93785 D10 -3.13091 -0.00000 -0.00000 -0.00007 -0.00008 -3.13098 D11 0.01175 -0.00000 -0.00001 -0.00009 -0.00009 0.01166 D12 0.00396 0.00000 0.00003 -0.00006 -0.00004 0.00392 D13 -3.13657 -0.00000 0.00002 -0.00008 -0.00006 -3.13662 D14 3.13283 0.00000 0.00001 0.00002 0.00003 3.13285 D15 -0.01067 -0.00000 0.00001 -0.00003 -0.00002 -0.01069 D16 -0.00186 -0.00000 -0.00002 0.00001 -0.00001 -0.00187 D17 3.13783 -0.00000 -0.00001 -0.00004 -0.00006 3.13777 D18 -0.00313 0.00000 -0.00001 0.00007 0.00006 -0.00307 D19 3.14119 0.00000 -0.00001 0.00004 0.00003 3.14121 D20 3.13741 0.00000 -0.00001 0.00009 0.00008 3.13749 D21 -0.00146 0.00000 -0.00001 0.00005 0.00005 -0.00142 D22 0.00020 0.00000 -0.00000 -0.00003 -0.00004 0.00017 D23 -3.14015 0.00000 -0.00000 -0.00003 -0.00003 -3.14018 D24 3.13913 0.00000 -0.00001 0.00000 -0.00000 3.13913 D25 -0.00123 0.00000 -0.00000 0.00001 0.00001 -0.00122 D26 0.00183 -0.00000 0.00001 -0.00002 -0.00001 0.00182 D27 -3.13960 -0.00000 0.00001 -0.00004 -0.00004 -3.13964 D28 -3.14099 -0.00000 0.00001 -0.00003 -0.00002 -3.14102 D29 0.00076 -0.00000 0.00000 -0.00005 -0.00005 0.00071 D30 -0.00113 -0.00003 -0.00027 0.00053 0.00025 -0.00087 D31 3.14026 0.00003 0.00024 0.00024 0.00048 3.14073 D32 -3.14151 -0.00003 -0.00027 0.00053 0.00026 -3.14125 D33 -0.00013 0.00003 0.00024 0.00024 0.00049 0.00035 D34 -0.00098 0.00000 0.00000 0.00003 0.00004 -0.00094 D35 -3.14065 0.00000 -0.00000 0.00009 0.00008 -3.14057 D36 3.14045 0.00000 0.00001 0.00006 0.00006 3.14052 D37 0.00078 0.00000 -0.00000 0.00011 0.00011 0.00089 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003595 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-5.657349D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000748 -0.001293 -0.000032 2 6 0 0.000990 -0.002960 1.507797 3 6 0 1.223299 -0.000878 2.186775 4 6 0 1.268277 -0.014907 3.570439 5 6 0 0.070403 -0.027440 4.275846 6 6 0 -1.156058 -0.026386 3.628337 7 6 0 -1.185185 -0.014652 2.239497 8 1 0 -2.130678 -0.012676 1.716088 9 1 0 -2.066364 -0.034540 4.210397 10 7 0 0.106867 -0.040590 5.746916 11 8 0 1.206375 -0.040829 6.290195 12 8 0 -0.963174 -0.050563 6.344908 13 1 0 2.205489 -0.013832 4.107783 14 1 0 2.152099 0.012861 1.626787 15 8 0 -1.327327 0.119002 -0.489742 16 1 0 -1.316393 0.025755 -1.447321 17 1 0 0.621850 0.830514 -0.356700 18 1 0 0.461147 -0.932389 -0.356000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507829 0.000000 3 C 2.505345 1.398233 0.000000 4 C 3.788810 2.420879 1.384467 0.000000 5 C 4.276525 2.769028 2.386230 1.390201 0.000000 6 C 3.808397 2.415782 2.782102 2.425054 1.386895 7 C 2.534187 1.393748 2.409100 2.791216 2.392360 8 H 2.736453 2.141842 3.386863 3.871888 3.375994 9 H 4.690605 3.402793 3.862391 3.395551 2.137782 10 N 5.748062 4.240608 3.731300 2.467100 1.471580 11 O 6.404846 4.932111 4.103650 2.720583 2.312620 12 O 6.417931 4.932497 4.698213 3.560663 2.312971 13 H 4.662100 3.408792 2.157576 1.080326 2.141733 14 H 2.697231 2.154456 1.084641 2.135345 3.369362 15 O 1.420588 2.401970 3.699163 4.820806 4.968494 16 H 1.957099 3.235590 4.433666 5.644474 5.889030 17 H 1.097672 2.134594 2.742666 4.068787 4.743486 18 H 1.098007 2.132913 2.813235 4.112196 4.735569 6 7 8 9 10 6 C 0.000000 7 C 1.389195 0.000000 8 H 2.146338 1.080702 0.000000 9 H 1.080517 2.159010 2.495233 0.000000 10 N 2.466487 3.737922 4.610310 2.661552 0.000000 11 O 3.559043 4.704084 5.662081 3.877683 1.226406 12 O 2.723518 4.111567 4.773937 2.402795 1.225840 13 H 3.395589 3.871326 4.952024 4.273136 2.663022 14 H 3.866737 3.393175 4.283784 4.946992 4.600141 15 O 4.124203 2.736204 2.351255 4.760364 6.401428 16 H 5.078457 3.689372 3.266756 5.707527 7.333969 17 H 4.446993 3.274128 3.547369 5.369654 6.186934 18 H 4.394444 3.207686 3.443396 5.295888 6.177896 11 12 13 14 15 11 O 0.000000 12 O 2.170261 0.000000 13 H 2.400392 3.878983 0.000000 14 H 4.758640 5.654169 2.481714 0.000000 15 O 7.239664 6.846445 5.799626 4.073987 0.000000 16 H 8.138669 7.800604 6.577567 4.634732 0.962170 17 H 6.729199 6.942632 4.811698 2.635230 2.079240 18 H 6.747011 6.907132 4.879737 2.772050 2.078930 16 17 18 16 H 0.000000 17 H 2.365138 0.000000 18 H 2.295358 1.770213 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106401 0.476774 0.034751 2 6 0 1.610529 0.288208 0.015862 3 6 0 0.783993 1.415862 -0.001125 4 6 0 -0.594479 1.287263 -0.006166 5 6 0 -1.144508 0.010527 0.002286 6 6 0 -0.348626 -1.125197 0.015727 7 6 0 1.032964 -0.980216 0.023061 8 1 0 1.670577 -1.852727 0.032590 9 1 0 -0.812224 -2.101197 0.020153 10 7 0 -2.608610 -0.137467 -0.004787 11 8 0 -3.285190 0.885353 -0.017036 12 8 0 -3.068045 -1.273934 0.001979 13 1 0 -1.244837 2.149804 -0.018898 14 1 0 1.223458 2.407431 -0.011522 15 8 0 3.760141 -0.779865 -0.072719 16 1 0 4.707409 -0.648841 0.033521 17 1 0 3.394217 1.135252 -0.794980 18 1 0 3.388776 0.980803 0.968474 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4700863 0.5704419 0.4915280 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2698415339 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.51D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000002 0.000002 -0.000010 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) = -551.454139865 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0037 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 -0.000087371 0.000037518 -0.000056063 2 6 -0.000003100 0.000010051 0.000007596 3 6 -0.000002285 -0.000001685 -0.000019198 4 6 -0.000002504 -0.000002881 -0.000018281 5 6 0.000006748 -0.000013401 0.000008362 6 6 -0.000010271 0.000001020 -0.000029444 7 6 0.000009286 0.000004451 -0.000005090 8 1 -0.000009606 0.000001435 -0.000008413 9 1 0.000004780 -0.000001711 -0.000004629 10 7 -0.000002029 0.000051185 -0.000041192 11 8 -0.000067507 -0.000017018 0.000042693 12 8 0.000066933 -0.000019919 0.000045810 13 1 -0.000003560 0.000001362 -0.000005723 14 1 0.000002025 -0.000000748 -0.000002117 15 8 0.000036513 -0.000081998 0.000100050 16 1 0.000015399 0.000056213 -0.000030978 17 1 0.000028994 0.000001515 -0.000005796 18 1 0.000017555 -0.000025388 0.000022412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100050 RMS 0.000032622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108978 RMS 0.000023831 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -6.30D-07 DEPred=-5.66D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.74D-03 DXMaxT set to 1.50D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00625 0.00717 0.00792 0.01552 0.01802 Eigenvalues --- 0.02153 0.02197 0.02207 0.02231 0.02238 Eigenvalues --- 0.02248 0.02263 0.06281 0.07503 0.11545 Eigenvalues --- 0.11656 0.13979 0.15717 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.22001 0.22736 0.23200 Eigenvalues --- 0.23989 0.24994 0.25000 0.25002 0.29825 Eigenvalues --- 0.33246 0.33528 0.34187 0.35426 0.35885 Eigenvalues --- 0.35929 0.35942 0.38376 0.40564 0.42913 Eigenvalues --- 0.46287 0.46846 0.47250 0.47581 0.48061 Eigenvalues --- 0.55646 0.92165 0.92732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.68437302D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.35635 -1.35635 Iteration 1 RMS(Cart)= 0.00067853 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 -0.00003 0.00073 -0.00058 0.00015 2.84954 R2 2.68452 -0.00007 -0.00060 0.00012 -0.00048 2.68404 R3 2.07430 0.00002 0.00003 -0.00001 0.00002 2.07432 R4 2.07493 0.00002 0.00009 -0.00003 0.00006 2.07499 R5 2.64228 -0.00002 0.00006 -0.00010 -0.00004 2.64224 R6 2.63380 -0.00002 0.00014 -0.00013 0.00001 2.63381 R7 2.61626 0.00000 0.00003 -0.00001 0.00002 2.61628 R8 2.04967 0.00000 -0.00000 0.00001 0.00001 2.04968 R9 2.62710 0.00002 -0.00011 0.00012 0.00001 2.62711 R10 2.04152 -0.00001 0.00002 -0.00003 -0.00001 2.04151 R11 2.62085 0.00002 -0.00004 0.00008 0.00005 2.62090 R12 2.78088 0.00005 -0.00046 0.00044 -0.00002 2.78087 R13 2.62520 -0.00001 -0.00001 -0.00001 -0.00002 2.62518 R14 2.04188 -0.00001 0.00003 -0.00004 -0.00001 2.04187 R15 2.04223 0.00001 -0.00008 0.00009 0.00001 2.04224 R16 2.31757 -0.00004 -0.00009 0.00001 -0.00009 2.31748 R17 2.31650 -0.00004 -0.00010 0.00002 -0.00008 2.31642 R18 1.81824 0.00003 -0.00027 0.00012 -0.00015 1.81809 A1 1.92300 -0.00006 0.00102 -0.00097 0.00004 1.92304 A2 1.90252 0.00000 -0.00023 0.00008 -0.00014 1.90238 A3 1.89989 -0.00000 -0.00029 0.00007 -0.00022 1.89967 A4 1.93136 0.00004 -0.00008 0.00035 0.00027 1.93164 A5 1.93055 0.00003 -0.00011 0.00026 0.00015 1.93071 A6 1.87549 -0.00000 -0.00036 0.00024 -0.00012 1.87537 A7 2.07800 0.00000 -0.00010 0.00010 -0.00001 2.07799 A8 2.12335 -0.00002 0.00026 -0.00026 0.00001 2.12335 A9 2.08182 0.00002 -0.00016 0.00016 0.00000 2.08182 A10 2.11029 -0.00001 0.00014 -0.00014 -0.00000 2.11029 A11 2.09196 0.00000 -0.00005 0.00005 0.00000 2.09196 A12 2.08093 0.00001 -0.00009 0.00009 0.00000 2.08093 A13 2.07056 0.00001 -0.00011 0.00015 0.00003 2.07059 A14 2.12384 -0.00001 0.00010 -0.00012 -0.00002 2.12381 A15 2.08879 -0.00000 0.00001 -0.00002 -0.00001 2.08878 A16 2.12360 -0.00003 0.00012 -0.00018 -0.00006 2.12354 A17 2.07827 0.00001 -0.00002 0.00006 0.00004 2.07831 A18 2.08132 0.00001 -0.00010 0.00012 0.00002 2.08134 A19 2.07751 0.00001 -0.00004 0.00007 0.00003 2.07754 A20 2.08692 -0.00000 -0.00003 0.00001 -0.00003 2.08689 A21 2.11876 -0.00001 0.00007 -0.00008 -0.00000 2.11875 A22 2.10259 -0.00000 0.00005 -0.00005 -0.00000 2.10259 A23 2.08324 -0.00000 -0.00002 0.00000 -0.00002 2.08322 A24 2.09735 0.00000 -0.00002 0.00005 0.00002 2.09737 A25 2.05448 0.00005 -0.00048 0.00053 0.00005 2.05453 A26 2.05567 0.00006 -0.00063 0.00067 0.00004 2.05571 A27 2.17303 -0.00011 0.00111 -0.00120 -0.00009 2.17294 A28 1.90101 -0.00001 0.00043 -0.00027 0.00016 1.90118 D1 -3.04934 -0.00001 -0.00036 -0.00038 -0.00074 -3.05008 D2 0.09911 -0.00001 -0.00041 -0.00039 -0.00080 0.09830 D3 -0.92683 0.00000 0.00003 -0.00050 -0.00047 -0.92730 D4 2.22162 0.00000 -0.00002 -0.00051 -0.00053 2.22109 D5 1.11402 -0.00000 -0.00068 -0.00013 -0.00081 1.11321 D6 -2.02072 -0.00000 -0.00073 -0.00014 -0.00087 -2.02159 D7 -3.03932 -0.00003 -0.00417 -0.00030 -0.00448 -3.04379 D8 1.13859 -0.00002 -0.00450 -0.00000 -0.00450 1.13409 D9 -0.93785 -0.00005 -0.00394 -0.00069 -0.00463 -0.94247 D10 -3.13098 -0.00000 -0.00010 0.00004 -0.00007 -3.13105 D11 0.01166 -0.00000 -0.00013 0.00002 -0.00010 0.01155 D12 0.00392 0.00000 -0.00005 0.00004 -0.00001 0.00391 D13 -3.13662 -0.00000 -0.00008 0.00003 -0.00005 -3.13667 D14 3.13285 -0.00000 0.00004 -0.00002 0.00002 3.13287 D15 -0.01069 -0.00000 -0.00003 0.00002 -0.00000 -0.01069 D16 -0.00187 -0.00000 -0.00001 -0.00003 -0.00004 -0.00191 D17 3.13777 -0.00000 -0.00008 0.00002 -0.00006 3.13771 D18 -0.00307 0.00000 0.00008 -0.00003 0.00005 -0.00302 D19 3.14121 0.00000 0.00004 -0.00001 0.00003 3.14125 D20 3.13749 0.00000 0.00011 -0.00002 0.00009 3.13757 D21 -0.00142 0.00000 0.00006 0.00001 0.00007 -0.00135 D22 0.00017 0.00000 -0.00005 0.00001 -0.00004 0.00013 D23 -3.14018 0.00000 -0.00004 0.00002 -0.00002 -3.14020 D24 3.13913 -0.00000 -0.00001 -0.00002 -0.00002 3.13910 D25 -0.00122 -0.00000 0.00001 -0.00001 -0.00000 -0.00122 D26 0.00182 -0.00000 -0.00002 0.00001 -0.00001 0.00181 D27 -3.13964 -0.00000 -0.00005 0.00001 -0.00004 -3.13968 D28 -3.14102 -0.00000 -0.00003 -0.00000 -0.00003 -3.14105 D29 0.00071 -0.00000 -0.00006 -0.00000 -0.00007 0.00064 D30 -0.00087 -0.00002 0.00034 -0.00002 0.00033 -0.00054 D31 3.14073 0.00002 0.00065 -0.00010 0.00054 3.14128 D32 -3.14125 -0.00002 0.00036 -0.00000 0.00035 -3.14090 D33 0.00035 0.00002 0.00066 -0.00009 0.00057 0.00092 D34 -0.00094 0.00000 0.00005 0.00000 0.00005 -0.00089 D35 -3.14057 0.00000 0.00011 -0.00004 0.00007 -3.14050 D36 3.14052 0.00000 0.00008 0.00000 0.00008 3.14060 D37 0.00089 0.00000 0.00015 -0.00004 0.00011 0.00100 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004738 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-2.842243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000588 -0.001708 -0.000105 2 6 0 0.000885 -0.003241 1.507804 3 6 0 1.223206 -0.001102 2.186720 4 6 0 1.268241 -0.014931 3.570396 5 6 0 0.070412 -0.027378 4.275892 6 6 0 -1.156080 -0.026386 3.628386 7 6 0 -1.185264 -0.014793 2.239557 8 1 0 -2.130772 -0.012801 1.716165 9 1 0 -2.066359 -0.034508 4.210478 10 7 0 0.106918 -0.040336 5.746954 11 8 0 1.206373 -0.040142 6.290237 12 8 0 -0.963040 -0.050827 6.344999 13 1 0 2.205481 -0.013779 4.107676 14 1 0 2.151988 0.012485 1.626690 15 8 0 -1.327335 0.117539 -0.489749 16 1 0 -1.315980 0.028263 -1.447621 17 1 0 0.621326 0.830406 -0.356723 18 1 0 0.461777 -0.932561 -0.355787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507910 0.000000 3 C 2.505394 1.398213 0.000000 4 C 3.788878 2.420871 1.384478 0.000000 5 C 4.276645 2.769067 2.386266 1.390206 0.000000 6 C 3.808470 2.415776 2.782093 2.425041 1.386919 7 C 2.534266 1.393753 2.409088 2.791204 2.392392 8 H 2.736495 2.141837 3.386846 3.871881 3.376037 9 H 4.690667 3.402781 3.862376 3.395533 2.137784 10 N 5.748172 4.240638 3.731340 2.467127 1.471571 11 O 6.404983 4.932163 4.103737 2.720661 2.312609 12 O 6.418047 4.932532 4.698236 3.560663 2.312957 13 H 4.662142 3.408767 2.157568 1.080320 2.141729 14 H 2.697254 2.154443 1.084645 2.135358 3.369395 15 O 1.420335 2.401869 3.699030 4.820720 4.968504 16 H 1.956924 3.235686 4.433595 5.644516 5.889294 17 H 1.097682 2.134567 2.742767 4.068828 4.743461 18 H 1.098040 2.132845 2.812780 4.111854 4.735502 6 7 8 9 10 6 C 0.000000 7 C 1.389184 0.000000 8 H 2.146346 1.080707 0.000000 9 H 1.080511 2.158991 2.495238 0.000000 10 N 2.466513 3.737943 4.610344 2.661565 0.000000 11 O 3.559048 4.704103 5.662104 3.877655 1.226360 12 O 2.723572 4.111609 4.774007 2.402865 1.225797 13 H 3.395581 3.871308 4.952011 4.273127 2.663063 14 H 3.866731 3.393170 4.283769 4.946981 4.600182 15 O 4.124207 2.736203 2.351289 4.760400 6.401443 16 H 5.078819 3.689746 3.267280 5.707985 7.334252 17 H 4.446837 3.273959 3.547099 5.369456 6.186896 18 H 4.394571 3.207936 3.443872 5.296107 6.177818 11 12 13 14 15 11 O 0.000000 12 O 2.170130 0.000000 13 H 2.400517 3.878983 0.000000 14 H 4.758743 5.654188 2.481702 0.000000 15 O 7.239666 6.846520 5.799513 4.073823 0.000000 16 H 8.138882 7.801009 6.577521 4.634483 0.962090 17 H 6.729206 6.942612 4.811763 2.635497 2.079220 18 H 6.746886 6.907104 4.879259 2.771306 2.078841 16 17 18 16 H 0.000000 17 H 2.363609 0.000000 18 H 2.296890 1.770172 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106502 0.476663 0.034673 2 6 0 1.610544 0.288131 0.015827 3 6 0 0.784058 1.415800 -0.000965 4 6 0 -0.594430 1.287245 -0.006039 5 6 0 -1.144540 0.010537 0.002242 6 6 0 -0.348649 -1.125212 0.015498 7 6 0 1.032935 -0.980280 0.022807 8 1 0 1.670543 -1.852804 0.032126 9 1 0 -0.812271 -2.101194 0.019835 10 7 0 -2.608637 -0.137425 -0.004844 11 8 0 -3.285218 0.885337 -0.017309 12 8 0 -3.068131 -1.273819 0.002360 13 1 0 -1.244736 2.149819 -0.018653 14 1 0 1.223556 2.407361 -0.011147 15 8 0 3.760138 -0.779814 -0.071993 16 1 0 4.707713 -0.648351 0.030168 17 1 0 3.394202 1.134878 -0.795320 18 1 0 3.388619 0.981326 0.968171 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4703665 0.5704280 0.4915213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2739450958 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.51D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000009 0.000000 0.000005 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) = -551.454140332 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0037 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 0.000052824 0.000008951 0.000033113 2 6 -0.000019789 0.000019718 -0.000026141 3 6 0.000005041 -0.000009154 -0.000008594 4 6 -0.000004315 -0.000000081 -0.000015405 5 6 -0.000003847 -0.000002595 -0.000023390 6 6 -0.000000241 -0.000001890 -0.000009863 7 6 0.000013311 0.000004815 -0.000019198 8 1 -0.000009803 -0.000000912 -0.000003359 9 1 -0.000000027 0.000000384 -0.000002206 10 7 -0.000003566 0.000015567 -0.000059127 11 8 0.000005161 -0.000005429 0.000048866 12 8 -0.000003140 -0.000006611 0.000055806 13 1 0.000001076 0.000001366 -0.000002495 14 1 0.000000710 -0.000000385 0.000000222 15 8 -0.000076278 -0.000049212 0.000140390 16 1 0.000019436 0.000037307 -0.000109228 17 1 0.000015474 0.000009153 -0.000010236 18 1 0.000007973 -0.000020993 0.000010846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140390 RMS 0.000033137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105455 RMS 0.000022213 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -4.66D-07 DEPred=-2.84D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 8.14D-03 DXMaxT set to 1.50D-01 ITU= 0 0 1 -1 1 0 Eigenvalues --- 0.00195 0.00700 0.00749 0.01556 0.01802 Eigenvalues --- 0.02153 0.02199 0.02207 0.02231 0.02238 Eigenvalues --- 0.02248 0.02263 0.06286 0.07647 0.11615 Eigenvalues --- 0.11707 0.13980 0.15755 0.15999 0.16001 Eigenvalues --- 0.16008 0.16016 0.22001 0.22886 0.23263 Eigenvalues --- 0.24077 0.25000 0.25002 0.25062 0.29930 Eigenvalues --- 0.33347 0.33594 0.34162 0.35427 0.35890 Eigenvalues --- 0.35935 0.35950 0.40254 0.42906 0.43982 Eigenvalues --- 0.46459 0.47030 0.47576 0.47862 0.48742 Eigenvalues --- 0.60828 0.92698 0.98462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.18224535D-06. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 Iteration 1 RMS(Cart)= 0.00194368 RMS(Int)= 0.00001613 Iteration 2 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84954 -0.00006 0.00030 -0.00016 0.00014 2.84968 R2 2.68404 0.00004 -0.00096 0.00026 -0.00070 2.68335 R3 2.07432 0.00002 0.00004 0.00008 0.00012 2.07444 R4 2.07499 0.00002 0.00012 0.00008 0.00020 2.07520 R5 2.64224 -0.00001 -0.00007 0.00001 -0.00006 2.64218 R6 2.63381 -0.00002 0.00002 -0.00001 0.00000 2.63382 R7 2.61628 -0.00001 0.00004 -0.00003 0.00001 2.61630 R8 2.04968 0.00000 0.00001 -0.00001 0.00001 2.04969 R9 2.62711 0.00001 0.00002 -0.00002 0.00000 2.62711 R10 2.04151 -0.00000 -0.00002 0.00002 0.00000 2.04151 R11 2.62090 0.00001 0.00009 -0.00003 0.00006 2.62096 R12 2.78087 0.00005 -0.00003 0.00001 -0.00002 2.78085 R13 2.62518 -0.00000 -0.00004 -0.00000 -0.00005 2.62513 R14 2.04187 -0.00000 -0.00002 0.00002 -0.00000 2.04187 R15 2.04224 0.00001 0.00002 0.00000 0.00002 2.04226 R16 2.31748 0.00003 -0.00017 0.00009 -0.00008 2.31741 R17 2.31642 0.00003 -0.00016 0.00009 -0.00007 2.31635 R18 1.81809 0.00011 -0.00030 0.00035 0.00005 1.81814 A1 1.92304 -0.00007 0.00009 -0.00017 -0.00009 1.92296 A2 1.90238 0.00001 -0.00029 0.00003 -0.00026 1.90213 A3 1.89967 0.00001 -0.00044 0.00009 -0.00035 1.89932 A4 1.93164 0.00003 0.00055 0.00003 0.00058 1.93221 A5 1.93071 0.00002 0.00030 -0.00001 0.00029 1.93099 A6 1.87537 -0.00000 -0.00023 0.00004 -0.00019 1.87518 A7 2.07799 0.00001 -0.00001 0.00002 0.00001 2.07800 A8 2.12335 -0.00002 0.00001 -0.00006 -0.00005 2.12330 A9 2.08182 0.00002 0.00000 0.00004 0.00004 2.08186 A10 2.11029 -0.00001 -0.00000 -0.00003 -0.00003 2.11026 A11 2.09196 0.00001 0.00000 0.00004 0.00004 2.09200 A12 2.08093 0.00000 0.00000 -0.00001 -0.00001 2.08093 A13 2.07059 0.00001 0.00006 -0.00002 0.00004 2.07063 A14 2.12381 -0.00001 -0.00005 0.00001 -0.00004 2.12377 A15 2.08878 -0.00000 -0.00001 0.00002 0.00000 2.08878 A16 2.12354 -0.00001 -0.00012 0.00006 -0.00006 2.12348 A17 2.07831 0.00000 0.00008 -0.00005 0.00003 2.07834 A18 2.08134 0.00001 0.00003 -0.00001 0.00002 2.08136 A19 2.07754 0.00000 0.00006 -0.00004 0.00003 2.07756 A20 2.08689 0.00000 -0.00005 0.00002 -0.00003 2.08686 A21 2.11875 -0.00000 -0.00001 0.00002 0.00001 2.11876 A22 2.10259 -0.00000 -0.00000 -0.00002 -0.00002 2.10257 A23 2.08322 0.00000 -0.00004 0.00006 0.00002 2.08324 A24 2.09737 -0.00000 0.00005 -0.00005 -0.00000 2.09737 A25 2.05453 0.00003 0.00010 -0.00011 -0.00001 2.05452 A26 2.05571 0.00004 0.00009 -0.00008 0.00001 2.05572 A27 2.17294 -0.00007 -0.00018 0.00019 0.00000 2.17294 A28 1.90118 -0.00002 0.00032 -0.00009 0.00023 1.90141 D1 -3.05008 -0.00001 -0.00148 -0.00144 -0.00293 -3.05301 D2 0.09830 -0.00001 -0.00160 -0.00128 -0.00289 0.09542 D3 -0.92730 -0.00001 -0.00094 -0.00149 -0.00243 -0.92973 D4 2.22109 -0.00001 -0.00106 -0.00133 -0.00239 2.21870 D5 1.11321 0.00000 -0.00163 -0.00138 -0.00300 1.11020 D6 -2.02159 0.00000 -0.00174 -0.00122 -0.00296 -2.02455 D7 -3.04379 -0.00003 -0.00895 -0.00407 -0.01302 -3.05681 D8 1.13409 -0.00001 -0.00900 -0.00402 -0.01302 1.12107 D9 -0.94247 -0.00004 -0.00925 -0.00408 -0.01333 -0.95580 D10 -3.13105 -0.00000 -0.00013 -0.00004 -0.00018 -3.13122 D11 0.01155 0.00000 -0.00021 0.00003 -0.00018 0.01138 D12 0.00391 -0.00000 -0.00002 -0.00020 -0.00022 0.00370 D13 -3.13667 -0.00000 -0.00009 -0.00013 -0.00022 -3.13689 D14 3.13287 -0.00000 0.00003 -0.00003 0.00001 3.13288 D15 -0.01069 -0.00000 -0.00001 -0.00002 -0.00003 -0.01073 D16 -0.00191 0.00000 -0.00008 0.00013 0.00005 -0.00186 D17 3.13771 0.00000 -0.00013 0.00014 0.00001 3.13772 D18 -0.00302 0.00000 0.00010 0.00013 0.00023 -0.00279 D19 3.14125 0.00000 0.00007 0.00010 0.00017 3.14142 D20 3.13757 0.00000 0.00017 0.00006 0.00023 3.13781 D21 -0.00135 0.00000 0.00014 0.00003 0.00017 -0.00118 D22 0.00013 0.00000 -0.00008 0.00000 -0.00008 0.00005 D23 -3.14020 -0.00000 -0.00004 -0.00006 -0.00009 -3.14029 D24 3.13910 0.00000 -0.00005 0.00003 -0.00002 3.13909 D25 -0.00122 -0.00000 -0.00000 -0.00003 -0.00003 -0.00125 D26 0.00181 -0.00000 -0.00002 -0.00007 -0.00008 0.00173 D27 -3.13968 -0.00000 -0.00008 -0.00002 -0.00011 -3.13979 D28 -3.14105 -0.00000 -0.00006 -0.00001 -0.00007 -3.14112 D29 0.00064 0.00000 -0.00013 0.00004 -0.00009 0.00055 D30 -0.00054 -0.00001 0.00066 0.00021 0.00087 0.00033 D31 3.14128 0.00001 0.00109 -0.00001 0.00108 -3.14083 D32 -3.14090 -0.00001 0.00070 0.00016 0.00086 -3.14004 D33 0.00092 0.00001 0.00114 -0.00007 0.00107 0.00199 D34 -0.00089 0.00000 0.00010 -0.00000 0.00010 -0.00079 D35 -3.14050 0.00000 0.00014 -0.00001 0.00014 -3.14036 D36 3.14060 -0.00000 0.00017 -0.00005 0.00012 3.14072 D37 0.00100 -0.00000 0.00021 -0.00005 0.00016 0.00115 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.012708 0.001800 NO RMS Displacement 0.001943 0.001200 NO Predicted change in Energy=-5.911572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000293 -0.002770 -0.000148 2 6 0 0.000730 -0.003920 1.507836 3 6 0 1.223078 -0.001867 2.186633 4 6 0 1.268184 -0.015145 3.570320 5 6 0 0.070414 -0.027232 4.275929 6 6 0 -1.156127 -0.026322 3.628450 7 6 0 -1.185393 -0.015085 2.239644 8 1 0 -2.130942 -0.013036 1.716303 9 1 0 -2.066369 -0.034254 4.210602 10 7 0 0.107001 -0.039722 5.746982 11 8 0 1.206453 -0.038531 6.290178 12 8 0 -0.962880 -0.051069 6.345074 13 1 0 2.205476 -0.013898 4.107513 14 1 0 2.151842 0.011215 1.626553 15 8 0 -1.327690 0.112720 -0.489459 16 1 0 -1.315093 0.034987 -1.448347 17 1 0 0.619239 0.830752 -0.356789 18 1 0 0.464149 -0.932623 -0.355305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507985 0.000000 3 C 2.505438 1.398179 0.000000 4 C 3.788924 2.420827 1.384485 0.000000 5 C 4.276722 2.769068 2.386301 1.390209 0.000000 6 C 3.808489 2.415744 2.782094 2.425033 1.386951 7 C 2.534299 1.393755 2.409090 2.791189 2.392416 8 H 2.736508 2.141861 3.386855 3.871878 3.376071 9 H 4.690682 3.402757 3.862377 3.395521 2.137793 10 N 5.748240 4.240629 3.731373 2.467145 1.471561 11 O 6.405022 4.932115 4.103742 2.720659 2.312555 12 O 6.418090 4.932508 4.698240 3.560645 2.312926 13 H 4.662170 3.408712 2.157551 1.080321 2.141735 14 H 2.697317 2.154439 1.084649 2.135363 3.369423 15 O 1.419965 2.401561 3.698786 4.820448 4.968219 16 H 1.956769 3.236035 4.433593 5.644719 5.889893 17 H 1.097746 2.134493 2.743515 4.069258 4.743355 18 H 1.098147 2.132731 2.811357 4.110811 4.735302 6 7 8 9 10 6 C 0.000000 7 C 1.389159 0.000000 8 H 2.146333 1.080719 0.000000 9 H 1.080511 2.158972 2.495225 0.000000 10 N 2.466546 3.737955 4.610366 2.661584 0.000000 11 O 3.559035 4.704073 5.662083 3.877630 1.226318 12 O 2.723601 4.111612 4.774027 2.402902 1.225760 13 H 3.395589 3.871294 4.952010 4.273136 2.663104 14 H 3.866738 3.393186 4.283794 4.946987 4.600207 15 O 4.123826 2.735797 2.350833 4.760023 6.401154 16 H 5.079655 3.690611 3.268475 5.709021 7.334896 17 H 4.446193 3.273164 3.545869 5.368593 6.186771 18 H 4.395108 3.208835 3.445534 5.296989 6.177599 11 12 13 14 15 11 O 0.000000 12 O 2.170063 0.000000 13 H 2.400559 3.878987 0.000000 14 H 4.758743 5.654185 2.481666 0.000000 15 O 7.239353 6.846222 5.799262 4.073691 0.000000 16 H 8.139310 7.801850 6.577565 4.634136 0.962116 17 H 6.729238 6.942310 4.812439 2.637075 2.079351 18 H 6.746322 6.907143 4.877808 2.768917 2.078805 16 17 18 16 H 0.000000 17 H 2.359317 0.000000 18 H 2.301459 1.770183 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106591 0.476551 0.034142 2 6 0 1.610545 0.288092 0.015483 3 6 0 0.784120 1.415775 -0.000590 4 6 0 -0.594376 1.287233 -0.005677 5 6 0 -1.144546 0.010545 0.002141 6 6 0 -0.348625 -1.125229 0.014858 7 6 0 1.032938 -0.980325 0.021987 8 1 0 1.670540 -1.852874 0.030761 9 1 0 -0.812269 -2.101201 0.018944 10 7 0 -2.608635 -0.137395 -0.004845 11 8 0 -3.285161 0.885348 -0.017762 12 8 0 -3.068148 -1.273737 0.003112 13 1 0 -1.244640 2.149845 -0.017894 14 1 0 1.223619 2.407346 -0.010192 15 8 0 3.759859 -0.779963 -0.069365 16 1 0 4.708480 -0.647157 0.020904 17 1 0 3.394187 1.133212 -0.797200 18 1 0 3.388232 0.983563 0.966636 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4705770 0.5704499 0.4915347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2847430274 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.51D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000042 0.000000 0.000005 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) = -551.454141079 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0037 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 0.000282510 -0.000031582 0.000146584 2 6 -0.000046671 0.000011071 -0.000071834 3 6 0.000014538 -0.000012381 0.000009802 4 6 0.000002635 0.000005346 -0.000010513 5 6 -0.000021869 0.000006547 -0.000055555 6 6 0.000013517 -0.000003917 0.000024931 7 6 0.000011993 0.000011776 -0.000034127 8 1 -0.000002913 -0.000005006 0.000004497 9 1 -0.000001573 0.000002084 -0.000002318 10 7 -0.000005936 -0.000018640 -0.000103831 11 8 0.000058813 0.000004465 0.000075429 12 8 -0.000051050 0.000007814 0.000078638 13 1 0.000000128 -0.000000381 -0.000000619 14 1 -0.000002052 -0.000001173 0.000000329 15 8 -0.000221045 -0.000000140 0.000045581 16 1 0.000025502 0.000009459 -0.000086355 17 1 -0.000032228 0.000003088 -0.000013444 18 1 -0.000024298 0.000011570 -0.000007194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282510 RMS 0.000061859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197885 RMS 0.000032277 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -7.48D-07 DEPred=-5.91D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.38D-02 DXMaxT set to 1.50D-01 ITU= 0 0 0 1 -1 1 0 Eigenvalues --- 0.00129 0.00733 0.00749 0.01556 0.01802 Eigenvalues --- 0.02155 0.02199 0.02208 0.02232 0.02239 Eigenvalues --- 0.02248 0.02263 0.06291 0.07754 0.11686 Eigenvalues --- 0.12030 0.13981 0.15879 0.16000 0.16002 Eigenvalues --- 0.16007 0.16029 0.22001 0.22857 0.23247 Eigenvalues --- 0.24084 0.25000 0.25005 0.25103 0.30058 Eigenvalues --- 0.33406 0.33691 0.34218 0.35428 0.35897 Eigenvalues --- 0.35936 0.35951 0.40260 0.42908 0.45216 Eigenvalues --- 0.46518 0.47057 0.47552 0.48008 0.52404 Eigenvalues --- 0.55470 0.92704 1.00517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.06561956D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.57548 -0.57548 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00119359 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84968 -0.00009 0.00008 -0.00012 -0.00004 2.84964 R2 2.68335 0.00020 -0.00040 0.00047 0.00007 2.68341 R3 2.07444 -0.00001 0.00007 -0.00001 0.00006 2.07450 R4 2.07520 -0.00002 0.00012 -0.00004 0.00008 2.07527 R5 2.64218 0.00001 -0.00004 0.00004 0.00000 2.64218 R6 2.63382 -0.00002 0.00000 -0.00000 -0.00000 2.63381 R7 2.61630 -0.00001 0.00001 -0.00001 -0.00000 2.61630 R8 2.04969 -0.00000 0.00000 -0.00000 0.00000 2.04969 R9 2.62711 0.00001 0.00000 -0.00000 0.00000 2.62712 R10 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R11 2.62096 -0.00001 0.00003 -0.00004 -0.00001 2.62095 R12 2.78085 0.00005 -0.00001 0.00006 0.00005 2.78090 R13 2.62513 0.00001 -0.00003 0.00004 0.00001 2.62515 R14 2.04187 0.00000 -0.00000 0.00000 -0.00000 2.04187 R15 2.04226 0.00000 0.00001 -0.00002 -0.00001 2.04226 R16 2.31741 0.00009 -0.00005 0.00007 0.00003 2.31743 R17 2.31635 0.00008 -0.00004 0.00007 0.00003 2.31638 R18 1.81814 0.00009 0.00003 0.00013 0.00016 1.81829 A1 1.92296 -0.00005 -0.00005 -0.00001 -0.00006 1.92289 A2 1.90213 0.00003 -0.00015 0.00016 0.00001 1.90214 A3 1.89932 0.00003 -0.00020 0.00023 0.00003 1.89935 A4 1.93221 -0.00001 0.00033 -0.00027 0.00006 1.93227 A5 1.93099 -0.00001 0.00017 -0.00021 -0.00004 1.93095 A6 1.87518 0.00000 -0.00011 0.00011 0.00000 1.87518 A7 2.07800 0.00000 0.00001 -0.00002 -0.00002 2.07799 A8 2.12330 -0.00001 -0.00003 0.00005 0.00002 2.12332 A9 2.08186 0.00000 0.00002 -0.00003 -0.00001 2.08185 A10 2.11026 -0.00000 -0.00002 0.00002 0.00000 2.11026 A11 2.09200 0.00000 0.00002 -0.00002 0.00000 2.09200 A12 2.08093 0.00000 -0.00001 -0.00000 -0.00001 2.08092 A13 2.07063 0.00000 0.00002 -0.00001 0.00001 2.07064 A14 2.12377 -0.00000 -0.00002 0.00002 -0.00001 2.12376 A15 2.08878 -0.00000 0.00000 -0.00000 0.00000 2.08879 A16 2.12348 0.00000 -0.00003 0.00002 -0.00001 2.12347 A17 2.07834 -0.00000 0.00002 -0.00001 0.00000 2.07835 A18 2.08136 0.00000 0.00001 -0.00000 0.00001 2.08137 A19 2.07756 -0.00000 0.00001 -0.00000 0.00001 2.07757 A20 2.08686 0.00000 -0.00002 0.00001 -0.00001 2.08686 A21 2.11876 -0.00000 0.00000 -0.00001 -0.00000 2.11876 A22 2.10257 -0.00000 -0.00001 0.00001 -0.00000 2.10257 A23 2.08324 0.00001 0.00001 0.00003 0.00004 2.08328 A24 2.09737 -0.00000 -0.00000 -0.00003 -0.00003 2.09734 A25 2.05452 0.00003 -0.00001 0.00007 0.00006 2.05458 A26 2.05572 0.00004 0.00001 0.00005 0.00006 2.05578 A27 2.17294 -0.00007 0.00000 -0.00012 -0.00012 2.17282 A28 1.90141 -0.00004 0.00013 -0.00029 -0.00016 1.90125 D1 -3.05301 -0.00001 -0.00168 -0.00076 -0.00244 -3.05546 D2 0.09542 -0.00001 -0.00166 -0.00082 -0.00248 0.09294 D3 -0.92973 -0.00003 -0.00140 -0.00100 -0.00240 -0.93213 D4 2.21870 -0.00003 -0.00138 -0.00106 -0.00244 2.21626 D5 1.11020 0.00001 -0.00173 -0.00065 -0.00238 1.10783 D6 -2.02455 0.00001 -0.00171 -0.00070 -0.00241 -2.02696 D7 -3.05681 -0.00001 -0.00749 0.00024 -0.00725 -3.06406 D8 1.12107 -0.00001 -0.00749 0.00023 -0.00726 1.11380 D9 -0.95580 -0.00001 -0.00767 0.00039 -0.00728 -0.96308 D10 -3.13122 -0.00000 -0.00010 -0.00010 -0.00020 -3.13142 D11 0.01138 -0.00000 -0.00010 -0.00009 -0.00019 0.01119 D12 0.00370 -0.00000 -0.00012 -0.00004 -0.00017 0.00353 D13 -3.13689 -0.00000 -0.00013 -0.00003 -0.00016 -3.13704 D14 3.13288 0.00000 0.00000 0.00011 0.00012 3.13299 D15 -0.01073 0.00000 -0.00002 0.00013 0.00011 -0.01061 D16 -0.00186 0.00000 0.00003 0.00006 0.00008 -0.00178 D17 3.13772 0.00000 0.00001 0.00007 0.00008 3.13780 D18 -0.00279 0.00000 0.00013 0.00000 0.00014 -0.00265 D19 3.14142 0.00000 0.00010 -0.00002 0.00008 3.14149 D20 3.13781 0.00000 0.00013 -0.00001 0.00013 3.13793 D21 -0.00118 -0.00000 0.00010 -0.00003 0.00006 -0.00111 D22 0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00002 D23 -3.14029 -0.00000 -0.00005 -0.00001 -0.00006 -3.14035 D24 3.13909 0.00000 -0.00001 0.00005 0.00003 3.13912 D25 -0.00125 0.00000 -0.00002 0.00002 -0.00000 -0.00125 D26 0.00173 -0.00000 -0.00005 -0.00001 -0.00006 0.00168 D27 -3.13979 0.00000 -0.00006 0.00002 -0.00005 -3.13983 D28 -3.14112 0.00000 -0.00004 0.00002 -0.00002 -3.14114 D29 0.00055 0.00000 -0.00005 0.00005 -0.00001 0.00054 D30 0.00033 0.00001 0.00050 -0.00024 0.00026 0.00059 D31 -3.14083 -0.00001 0.00062 -0.00044 0.00018 -3.14065 D32 -3.14004 0.00000 0.00050 -0.00027 0.00023 -3.13981 D33 0.00199 -0.00001 0.00061 -0.00047 0.00014 0.00213 D34 -0.00079 -0.00000 0.00006 -0.00003 0.00003 -0.00077 D35 -3.14036 -0.00000 0.00008 -0.00005 0.00003 -3.14033 D36 3.14072 -0.00000 0.00007 -0.00005 0.00001 3.14074 D37 0.00115 -0.00000 0.00009 -0.00007 0.00002 0.00117 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006430 0.001800 NO RMS Displacement 0.001193 0.001200 YES Predicted change in Energy=-2.032948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000213 -0.003177 -0.000126 2 6 0 0.000661 -0.004268 1.507838 3 6 0 1.223027 -0.002432 2.186607 4 6 0 1.268165 -0.015427 3.570294 5 6 0 0.070417 -0.027174 4.275946 6 6 0 -1.156135 -0.026176 3.628494 7 6 0 -1.185442 -0.015127 2.239680 8 1 0 -2.131022 -0.012984 1.716401 9 1 0 -2.066362 -0.033884 4.210671 10 7 0 0.107045 -0.039442 5.747028 11 8 0 1.206491 -0.038092 6.290267 12 8 0 -0.962798 -0.050682 6.345218 13 1 0 2.205476 -0.014272 4.107453 14 1 0 2.151784 0.010265 1.626506 15 8 0 -1.328093 0.109318 -0.489362 16 1 0 -1.314496 0.038097 -1.448825 17 1 0 0.617333 0.831713 -0.356825 18 1 0 0.466102 -0.932056 -0.355294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507965 0.000000 3 C 2.505409 1.398180 0.000000 4 C 3.788899 2.420830 1.384484 0.000000 5 C 4.276715 2.769081 2.386306 1.390210 0.000000 6 C 3.808484 2.415748 2.782088 2.425023 1.386948 7 C 2.534295 1.393754 2.409087 2.791187 2.392426 8 H 2.736554 2.141880 3.386864 3.871873 3.376063 9 H 4.690681 3.402759 3.862371 3.395512 2.137786 10 N 5.748261 4.240670 3.731405 2.467174 1.471589 11 O 6.405106 4.932221 4.103849 2.720767 2.312634 12 O 6.418180 4.932611 4.698319 3.560708 2.313001 13 H 4.662137 3.408711 2.157545 1.080321 2.141736 14 H 2.697290 2.154443 1.084649 2.135358 3.369425 15 O 1.420001 2.401520 3.698852 4.820469 4.968160 16 H 1.956755 3.236246 4.433625 5.644870 5.890267 17 H 1.097776 2.134506 2.744396 4.069827 4.743350 18 H 1.098187 2.132765 2.810409 4.110202 4.735373 6 7 8 9 10 6 C 0.000000 7 C 1.389167 0.000000 8 H 2.146317 1.080716 0.000000 9 H 1.080511 2.158976 2.495195 0.000000 10 N 2.466574 3.737995 4.610379 2.661602 0.000000 11 O 3.559098 4.704161 5.662144 3.877668 1.226333 12 O 2.723705 4.111724 4.774108 2.403004 1.225774 13 H 3.395581 3.871292 4.952004 4.273130 2.663128 14 H 3.866731 3.393185 4.283813 4.946981 4.600231 15 O 4.123671 2.735599 2.350541 4.759817 6.401118 16 H 5.080194 3.691146 3.269248 5.709674 7.335332 17 H 4.445664 3.272457 3.544748 5.367821 6.186786 18 H 4.395775 3.209712 3.446980 5.297937 6.177703 11 12 13 14 15 11 O 0.000000 12 O 2.170021 0.000000 13 H 2.400670 3.879030 0.000000 14 H 4.758843 5.654253 2.481650 0.000000 15 O 7.239421 6.846205 5.799319 4.073850 0.000000 16 H 8.139701 7.802479 6.577627 4.633954 0.962199 17 H 6.729599 6.942104 4.813281 2.638734 2.079448 18 H 6.746172 6.907636 4.876871 2.767133 2.078839 16 17 18 16 H 0.000000 17 H 2.356746 0.000000 18 H 2.303809 1.770241 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106603 0.476608 0.033453 2 6 0 1.610578 0.288116 0.015122 3 6 0 0.784137 1.415795 -0.000478 4 6 0 -0.594357 1.287242 -0.005489 5 6 0 -1.144526 0.010551 0.002091 6 6 0 -0.348591 -1.125212 0.014471 7 6 0 1.032980 -0.980305 0.021430 8 1 0 1.670555 -1.852872 0.029911 9 1 0 -0.812227 -2.101188 0.018422 10 7 0 -2.608644 -0.137397 -0.004738 11 8 0 -3.285246 0.885313 -0.017602 12 8 0 -3.068220 -1.273728 0.003194 13 1 0 -1.244623 2.149858 -0.017413 14 1 0 1.223618 2.407377 -0.009777 15 8 0 3.759809 -0.780205 -0.067272 16 1 0 4.708982 -0.646325 0.016243 17 1 0 3.394264 1.131499 -0.799302 18 1 0 3.388243 0.985613 0.964908 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4706064 0.5704420 0.4915238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2806792326 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.51D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000042 -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) = -551.454141384 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0037 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 0.000275559 -0.000031936 0.000128841 2 6 -0.000046263 0.000000740 -0.000066761 3 6 0.000015033 -0.000010198 0.000012092 4 6 0.000005229 0.000005896 -0.000007406 5 6 -0.000020691 0.000002162 -0.000040713 6 6 0.000013108 -0.000003458 0.000026617 7 6 0.000012502 0.000016633 -0.000028740 8 1 -0.000003333 -0.000006325 0.000003027 9 1 -0.000002440 0.000001304 -0.000002225 10 7 -0.000005303 -0.000005910 -0.000064699 11 8 0.000056721 -0.000000152 0.000041541 12 8 -0.000050971 0.000004214 0.000045956 13 1 0.000000609 -0.000001219 0.000000353 14 1 -0.000001773 -0.000002182 0.000000136 15 8 -0.000184667 0.000007098 -0.000033982 16 1 0.000013353 0.000002061 -0.000008972 17 1 -0.000046344 -0.000008100 -0.000001922 18 1 -0.000030329 0.000029371 -0.000003144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275559 RMS 0.000054189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175982 RMS 0.000026211 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -3.04D-07 DEPred=-2.03D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.39D-02 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00084 0.00746 0.00805 0.01560 0.01802 Eigenvalues --- 0.02157 0.02199 0.02211 0.02231 0.02239 Eigenvalues --- 0.02248 0.02263 0.06290 0.07716 0.11701 Eigenvalues --- 0.11885 0.13980 0.15620 0.16001 0.16001 Eigenvalues --- 0.16006 0.16035 0.22001 0.22891 0.23328 Eigenvalues --- 0.24137 0.25001 0.25004 0.25113 0.30433 Eigenvalues --- 0.33395 0.33719 0.34599 0.35428 0.35903 Eigenvalues --- 0.35936 0.35951 0.40272 0.42913 0.43681 Eigenvalues --- 0.46012 0.46675 0.47101 0.47623 0.48117 Eigenvalues --- 0.57095 0.92704 0.96856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.92228008D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.18856 -1.18856 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163150 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84964 -0.00008 -0.00005 -0.00016 -0.00021 2.84943 R2 2.68341 0.00018 0.00008 0.00027 0.00035 2.68376 R3 2.07450 -0.00003 0.00007 -0.00009 -0.00002 2.07448 R4 2.07527 -0.00004 0.00009 -0.00010 -0.00001 2.07526 R5 2.64218 0.00001 0.00000 0.00002 0.00003 2.64220 R6 2.63381 -0.00001 -0.00000 -0.00002 -0.00002 2.63379 R7 2.61630 -0.00001 -0.00000 -0.00002 -0.00002 2.61627 R8 2.04969 -0.00000 0.00000 -0.00000 0.00000 2.04969 R9 2.62712 0.00000 0.00000 0.00001 0.00001 2.62712 R10 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R11 2.62095 -0.00002 -0.00001 -0.00003 -0.00003 2.62092 R12 2.78090 0.00002 0.00006 -0.00003 0.00003 2.78094 R13 2.62515 0.00001 0.00002 0.00001 0.00003 2.62517 R14 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R15 2.04226 0.00000 -0.00001 0.00001 -0.00000 2.04226 R16 2.31743 0.00007 0.00003 0.00003 0.00006 2.31749 R17 2.31638 0.00007 0.00003 0.00003 0.00006 2.31643 R18 1.81829 0.00001 0.00019 -0.00008 0.00011 1.81840 A1 1.92289 -0.00004 -0.00008 -0.00013 -0.00020 1.92269 A2 1.90214 0.00002 0.00001 0.00007 0.00009 1.90223 A3 1.89935 0.00003 0.00004 0.00014 0.00017 1.89952 A4 1.93227 -0.00001 0.00007 -0.00012 -0.00005 1.93222 A5 1.93095 -0.00001 -0.00005 -0.00008 -0.00013 1.93082 A6 1.87518 0.00001 0.00000 0.00014 0.00014 1.87532 A7 2.07799 0.00000 -0.00002 -0.00002 -0.00003 2.07795 A8 2.12332 -0.00001 0.00003 -0.00001 0.00002 2.12334 A9 2.08185 0.00001 -0.00001 0.00003 0.00002 2.08187 A10 2.11026 -0.00000 0.00000 -0.00001 -0.00001 2.11025 A11 2.09200 0.00000 0.00000 0.00000 0.00001 2.09201 A12 2.08092 0.00000 -0.00001 0.00001 0.00000 2.08092 A13 2.07064 -0.00000 0.00001 -0.00002 -0.00001 2.07062 A14 2.12376 0.00000 -0.00001 0.00002 0.00000 2.12377 A15 2.08879 0.00000 0.00000 0.00001 0.00001 2.08879 A16 2.12347 0.00001 -0.00001 0.00004 0.00003 2.12350 A17 2.07835 -0.00001 0.00001 -0.00003 -0.00003 2.07832 A18 2.08137 0.00000 0.00001 -0.00001 0.00000 2.08137 A19 2.07757 -0.00000 0.00001 -0.00002 -0.00001 2.07756 A20 2.08686 0.00001 -0.00001 0.00003 0.00002 2.08688 A21 2.11876 -0.00000 -0.00001 -0.00001 -0.00001 2.11874 A22 2.10257 -0.00000 -0.00000 -0.00001 -0.00001 2.10255 A23 2.08328 0.00001 0.00004 0.00002 0.00006 2.08334 A24 2.09734 -0.00000 -0.00004 -0.00000 -0.00004 2.09729 A25 2.05458 0.00001 0.00007 -0.00006 0.00001 2.05459 A26 2.05578 0.00001 0.00007 -0.00003 0.00004 2.05582 A27 2.17282 -0.00002 -0.00014 0.00009 -0.00005 2.17277 A28 1.90125 -0.00002 -0.00019 -0.00008 -0.00027 1.90098 D1 -3.05546 -0.00001 -0.00291 -0.00097 -0.00388 -3.05934 D2 0.09294 -0.00001 -0.00295 -0.00111 -0.00405 0.08889 D3 -0.93213 -0.00003 -0.00286 -0.00116 -0.00402 -0.93615 D4 2.21626 -0.00003 -0.00290 -0.00129 -0.00419 2.21208 D5 1.10783 0.00001 -0.00282 -0.00088 -0.00370 1.10412 D6 -2.02696 0.00001 -0.00286 -0.00101 -0.00388 -2.03084 D7 -3.06406 -0.00001 -0.00862 0.00067 -0.00795 -3.07201 D8 1.11380 -0.00000 -0.00863 0.00074 -0.00789 1.10591 D9 -0.96308 0.00000 -0.00865 0.00071 -0.00795 -0.97103 D10 -3.13142 -0.00000 -0.00024 -0.00014 -0.00037 -3.13180 D11 0.01119 -0.00000 -0.00022 -0.00017 -0.00039 0.01080 D12 0.00353 -0.00000 -0.00020 -0.00001 -0.00020 0.00332 D13 -3.13704 -0.00000 -0.00018 -0.00004 -0.00022 -3.13727 D14 3.13299 0.00000 0.00014 0.00015 0.00029 3.13329 D15 -0.01061 0.00000 0.00013 0.00021 0.00034 -0.01027 D16 -0.00178 0.00000 0.00010 0.00002 0.00012 -0.00166 D17 3.13780 0.00000 0.00009 0.00008 0.00017 3.13797 D18 -0.00265 0.00000 0.00016 -0.00002 0.00015 -0.00250 D19 3.14149 -0.00000 0.00009 -0.00005 0.00005 3.14154 D20 3.13793 0.00000 0.00015 0.00002 0.00017 3.13810 D21 -0.00111 -0.00000 0.00008 -0.00001 0.00006 -0.00105 D22 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 D23 -3.14035 0.00000 -0.00007 0.00001 -0.00006 -3.14041 D24 3.13912 0.00000 0.00004 0.00005 0.00009 3.13921 D25 -0.00125 0.00000 -0.00000 0.00004 0.00004 -0.00121 D26 0.00168 -0.00000 -0.00007 -0.00001 -0.00008 0.00160 D27 -3.13983 -0.00000 -0.00005 -0.00001 -0.00007 -3.13990 D28 -3.14114 0.00000 -0.00002 0.00000 -0.00002 -3.14116 D29 0.00054 0.00000 -0.00001 -0.00000 -0.00001 0.00053 D30 0.00059 -0.00000 0.00031 -0.00039 -0.00008 0.00051 D31 -3.14065 -0.00000 0.00021 -0.00031 -0.00010 -3.14076 D32 -3.13981 -0.00000 0.00027 -0.00040 -0.00013 -3.13994 D33 0.00213 -0.00001 0.00017 -0.00032 -0.00016 0.00197 D34 -0.00077 -0.00000 0.00003 -0.00001 0.00002 -0.00075 D35 -3.14033 -0.00000 0.00004 -0.00007 -0.00003 -3.14036 D36 3.14074 -0.00000 0.00002 -0.00001 0.00001 3.14074 D37 0.00117 -0.00000 0.00002 -0.00007 -0.00004 0.00113 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.009118 0.001800 NO RMS Displacement 0.001631 0.001200 NO Predicted change in Energy=-1.961317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000243 -0.003358 -0.000022 2 6 0 0.000654 -0.004605 1.507833 3 6 0 1.223039 -0.003241 2.186595 4 6 0 1.268172 -0.015950 3.570273 5 6 0 0.070406 -0.027109 4.275912 6 6 0 -1.156139 -0.025800 3.628487 7 6 0 -1.185449 -0.014944 2.239657 8 1 0 -2.131053 -0.012597 1.716425 9 1 0 -2.066373 -0.033114 4.210659 10 7 0 0.107052 -0.039147 5.747014 11 8 0 1.206529 -0.038224 6.290265 12 8 0 -0.962791 -0.049756 6.345278 13 1 0 2.205482 -0.015112 4.107437 14 1 0 2.151801 0.008840 1.626487 15 8 0 -1.328711 0.104493 -0.489077 16 1 0 -1.314004 0.040581 -1.449096 17 1 0 0.614267 0.833805 -0.356705 18 1 0 0.469242 -0.930562 -0.355452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507855 0.000000 3 C 2.505299 1.398194 0.000000 4 C 3.788773 2.420824 1.384471 0.000000 5 C 4.276576 2.769050 2.386290 1.390214 0.000000 6 C 3.808385 2.415739 2.782094 2.425030 1.386929 7 C 2.534198 1.393741 2.409101 2.791199 2.392416 8 H 2.736549 2.141903 3.386899 3.871885 3.376034 9 H 4.690589 3.402747 3.862378 3.395524 2.137783 10 N 5.748140 4.240657 3.731394 2.467173 1.471607 11 O 6.405002 4.932233 4.103852 2.720782 2.312685 12 O 6.418132 4.932661 4.698368 3.560758 2.313068 13 H 4.662020 3.408712 2.157537 1.080322 2.141746 14 H 2.697199 2.154459 1.084649 2.135349 3.369414 15 O 1.420186 2.401409 3.698954 4.820439 4.967895 16 H 1.956781 3.236325 4.433595 5.644900 5.890407 17 H 1.097766 2.134467 2.745838 4.070728 4.743216 18 H 1.098180 2.132792 2.808939 4.109272 4.735487 6 7 8 9 10 6 C 0.000000 7 C 1.389181 0.000000 8 H 2.146302 1.080715 0.000000 9 H 1.080511 2.158983 2.495157 0.000000 10 N 2.466574 3.738007 4.610365 2.661616 0.000000 11 O 3.559131 4.704202 5.662165 3.877715 1.226365 12 O 2.723768 4.111801 4.774148 2.403074 1.225804 13 H 3.395585 3.871306 4.952017 4.273140 2.663119 14 H 3.866738 3.393196 4.283852 4.946988 4.600222 15 O 4.123238 2.735102 2.349831 4.759265 6.400851 16 H 5.080470 3.691411 3.269698 5.710020 7.335514 17 H 4.444661 3.271154 3.542745 5.366395 6.186655 18 H 4.396843 3.211067 3.449184 5.299446 6.177856 11 12 13 14 15 11 O 0.000000 12 O 2.170048 0.000000 13 H 2.400663 3.879058 0.000000 14 H 4.758842 5.654299 2.481645 0.000000 15 O 7.239288 6.845882 5.799376 4.074154 0.000000 16 H 8.139841 7.802806 6.577609 4.633792 0.962257 17 H 6.730038 6.941496 4.814684 2.641520 2.079563 18 H 6.745770 6.908424 4.875444 2.764338 2.078901 16 17 18 16 H 0.000000 17 H 2.353881 0.000000 18 H 2.306327 1.770318 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106513 0.476805 0.032152 2 6 0 1.610601 0.288228 0.014492 3 6 0 0.784106 1.415894 -0.000464 4 6 0 -0.594370 1.287279 -0.005292 5 6 0 -1.144463 0.010549 0.001999 6 6 0 -0.348500 -1.125178 0.013906 7 6 0 1.033081 -0.980215 0.020586 8 1 0 1.670653 -1.852786 0.028730 9 1 0 -0.812084 -2.101180 0.017705 10 7 0 -2.608595 -0.137445 -0.004561 11 8 0 -3.285263 0.885267 -0.016867 12 8 0 -3.068188 -1.273805 0.002993 13 1 0 -1.244682 2.149866 -0.016761 14 1 0 1.223543 2.407499 -0.009383 15 8 0 3.759579 -0.780645 -0.064033 16 1 0 4.709281 -0.645566 0.011849 17 1 0 3.394272 1.128552 -0.803019 18 1 0 3.388334 0.989020 0.961782 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4704312 0.5704708 0.4915327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2811352388 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.50D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000071 -0.000000 -0.000003 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) = -551.454141648 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0037 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 0.000151672 -0.000024243 0.000066650 2 6 -0.000024686 -0.000009431 -0.000028225 3 6 0.000009383 -0.000008512 0.000012085 4 6 0.000006152 0.000006079 -0.000006390 5 6 -0.000013780 0.000000819 -0.000013968 6 6 0.000010200 -0.000001606 0.000016814 7 6 0.000004978 0.000018579 -0.000012660 8 1 0.000001374 -0.000006491 0.000002503 9 1 -0.000001297 0.000000287 -0.000001314 10 7 -0.000002855 -0.000004122 -0.000024611 11 8 0.000022670 -0.000000428 0.000015951 12 8 -0.000019288 0.000003715 0.000015271 13 1 -0.000000946 -0.000001558 0.000000601 14 1 -0.000001490 -0.000003125 -0.000000488 15 8 -0.000076152 0.000011444 -0.000082127 16 1 -0.000003576 -0.000006646 0.000039756 17 1 -0.000041928 -0.000008100 0.000003125 18 1 -0.000020430 0.000033342 -0.000002974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151672 RMS 0.000030740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089771 RMS 0.000014065 Search for a local minimum. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -2.64D-07 DEPred=-1.96D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.68D-02 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00067 0.00734 0.00805 0.01559 0.01802 Eigenvalues --- 0.02154 0.02197 0.02208 0.02231 0.02239 Eigenvalues --- 0.02248 0.02262 0.06283 0.07426 0.11390 Eigenvalues --- 0.11783 0.13977 0.15697 0.16001 0.16002 Eigenvalues --- 0.16005 0.16036 0.21999 0.22926 0.23437 Eigenvalues --- 0.24166 0.24989 0.25002 0.25170 0.30616 Eigenvalues --- 0.33325 0.33722 0.34432 0.35428 0.35898 Eigenvalues --- 0.35935 0.35949 0.36826 0.40536 0.42917 Eigenvalues --- 0.46266 0.46669 0.47161 0.47601 0.48060 Eigenvalues --- 0.56417 0.92697 0.94681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.07867399D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.60754 -0.60754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00137316 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84943 -0.00002 -0.00013 -0.00002 -0.00015 2.84928 R2 2.68376 0.00009 0.00021 0.00017 0.00039 2.68415 R3 2.07448 -0.00003 -0.00001 -0.00006 -0.00007 2.07440 R4 2.07526 -0.00004 -0.00001 -0.00009 -0.00009 2.07516 R5 2.64220 0.00001 0.00002 0.00002 0.00004 2.64224 R6 2.63379 -0.00001 -0.00002 -0.00001 -0.00002 2.63376 R7 2.61627 -0.00001 -0.00001 -0.00001 -0.00002 2.61625 R8 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R9 2.62712 0.00000 0.00001 0.00001 0.00002 2.62714 R10 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R11 2.62092 -0.00001 -0.00002 -0.00002 -0.00004 2.62088 R12 2.78094 0.00001 0.00002 0.00002 0.00004 2.78098 R13 2.62517 0.00001 0.00002 0.00002 0.00004 2.62521 R14 2.04187 0.00000 0.00000 -0.00000 -0.00000 2.04187 R15 2.04226 -0.00000 -0.00000 -0.00001 -0.00001 2.04224 R16 2.31749 0.00003 0.00004 0.00001 0.00005 2.31754 R17 2.31643 0.00002 0.00003 0.00001 0.00005 2.31648 R18 1.81840 -0.00004 0.00007 -0.00005 0.00001 1.81841 A1 1.92269 0.00001 -0.00012 0.00007 -0.00005 1.92264 A2 1.90223 0.00001 0.00005 0.00005 0.00010 1.90233 A3 1.89952 0.00001 0.00011 0.00012 0.00022 1.89975 A4 1.93222 -0.00002 -0.00003 -0.00019 -0.00022 1.93200 A5 1.93082 -0.00001 -0.00008 -0.00010 -0.00018 1.93064 A6 1.87532 0.00001 0.00008 0.00006 0.00014 1.87546 A7 2.07795 -0.00000 -0.00002 -0.00002 -0.00005 2.07791 A8 2.12334 0.00001 0.00001 0.00004 0.00005 2.12339 A9 2.08187 -0.00000 0.00001 -0.00002 -0.00001 2.08187 A10 2.11025 0.00000 -0.00001 0.00001 0.00001 2.11026 A11 2.09201 -0.00000 0.00000 -0.00002 -0.00001 2.09200 A12 2.08092 0.00000 0.00000 0.00000 0.00001 2.08093 A13 2.07062 -0.00000 -0.00001 -0.00000 -0.00001 2.07061 A14 2.12377 0.00000 0.00000 0.00001 0.00001 2.12378 A15 2.08879 -0.00000 0.00001 -0.00001 -0.00000 2.08879 A16 2.12350 0.00000 0.00002 -0.00001 0.00001 2.12351 A17 2.07832 -0.00000 -0.00002 0.00001 -0.00001 2.07831 A18 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A19 2.07756 -0.00000 -0.00001 0.00001 0.00000 2.07757 A20 2.08688 0.00000 0.00001 0.00000 0.00002 2.08689 A21 2.11874 -0.00000 -0.00001 -0.00001 -0.00002 2.11872 A22 2.10255 -0.00000 -0.00001 0.00000 -0.00001 2.10255 A23 2.08334 0.00000 0.00004 0.00000 0.00004 2.08337 A24 2.09729 -0.00000 -0.00003 -0.00000 -0.00003 2.09726 A25 2.05459 0.00000 0.00001 0.00004 0.00005 2.05464 A26 2.05582 0.00000 0.00002 0.00003 0.00005 2.05587 A27 2.17277 -0.00001 -0.00003 -0.00007 -0.00010 2.17268 A28 1.90098 0.00000 -0.00016 0.00002 -0.00015 1.90083 D1 -3.05934 -0.00001 -0.00236 -0.00101 -0.00337 -3.06270 D2 0.08889 -0.00001 -0.00246 -0.00116 -0.00362 0.08527 D3 -0.93615 -0.00002 -0.00244 -0.00117 -0.00361 -0.93975 D4 2.21208 -0.00002 -0.00254 -0.00131 -0.00386 2.20822 D5 1.10412 0.00000 -0.00225 -0.00100 -0.00325 1.10087 D6 -2.03084 -0.00000 -0.00235 -0.00115 -0.00350 -2.03434 D7 -3.07201 0.00000 -0.00483 0.00111 -0.00372 -3.07573 D8 1.10591 -0.00000 -0.00479 0.00113 -0.00367 1.10224 D9 -0.97103 0.00001 -0.00483 0.00124 -0.00359 -0.97462 D10 -3.13180 -0.00000 -0.00023 -0.00016 -0.00039 -3.13218 D11 0.01080 -0.00000 -0.00024 -0.00018 -0.00042 0.01037 D12 0.00332 -0.00000 -0.00012 -0.00002 -0.00014 0.00318 D13 -3.13727 -0.00000 -0.00014 -0.00004 -0.00018 -3.13744 D14 3.13329 0.00000 0.00018 0.00017 0.00035 3.13364 D15 -0.01027 0.00000 0.00021 0.00023 0.00044 -0.00983 D16 -0.00166 0.00000 0.00007 0.00003 0.00010 -0.00156 D17 3.13797 0.00000 0.00010 0.00009 0.00019 3.13816 D18 -0.00250 0.00000 0.00009 -0.00001 0.00008 -0.00242 D19 3.14154 -0.00000 0.00003 -0.00004 -0.00001 3.14152 D20 3.13810 0.00000 0.00010 0.00002 0.00012 3.13822 D21 -0.00105 -0.00000 0.00004 -0.00002 0.00002 -0.00103 D22 0.00002 0.00000 -0.00000 0.00002 0.00002 0.00004 D23 -3.14041 0.00000 -0.00004 0.00001 -0.00003 -3.14044 D24 3.13921 0.00000 0.00006 0.00006 0.00011 3.13933 D25 -0.00121 0.00000 0.00002 0.00004 0.00006 -0.00115 D26 0.00160 -0.00000 -0.00005 -0.00001 -0.00006 0.00154 D27 -3.13990 -0.00000 -0.00004 -0.00002 -0.00006 -3.13996 D28 -3.14116 -0.00000 -0.00001 0.00000 -0.00001 -3.14117 D29 0.00053 -0.00000 -0.00001 -0.00000 -0.00001 0.00052 D30 0.00051 -0.00000 -0.00005 -0.00033 -0.00038 0.00014 D31 -3.14076 -0.00000 -0.00006 -0.00031 -0.00037 -3.14113 D32 -3.13994 -0.00000 -0.00008 -0.00034 -0.00042 -3.14037 D33 0.00197 -0.00000 -0.00009 -0.00032 -0.00042 0.00155 D34 -0.00075 -0.00000 0.00001 -0.00001 -0.00000 -0.00075 D35 -3.14036 -0.00000 -0.00002 -0.00007 -0.00009 -3.14046 D36 3.14074 -0.00000 0.00001 -0.00001 -0.00000 3.14074 D37 0.00113 -0.00000 -0.00003 -0.00007 -0.00009 0.00104 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006916 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-1.039369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 -0.003090 0.000053 2 6 0 0.000653 -0.004705 1.507827 3 6 0 1.223054 -0.003886 2.186605 4 6 0 1.268185 -0.016488 3.570271 5 6 0 0.070403 -0.027084 4.275909 6 6 0 -1.156126 -0.025347 3.628496 7 6 0 -1.185441 -0.014557 2.239647 8 1 0 -2.131059 -0.011968 1.716453 9 1 0 -2.066370 -0.032283 4.210656 10 7 0 0.107054 -0.039041 5.747035 11 8 0 1.206535 -0.038964 6.290338 12 8 0 -0.962783 -0.048749 6.345374 13 1 0 2.205490 -0.016079 4.107440 14 1 0 2.151815 0.007646 1.626487 15 8 0 -1.329152 0.100833 -0.489047 16 1 0 -1.313769 0.040552 -1.449297 17 1 0 0.611554 0.836120 -0.356484 18 1 0 0.472004 -0.928710 -0.355796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507776 0.000000 3 C 2.505214 1.398214 0.000000 4 C 3.788684 2.420836 1.384459 0.000000 5 C 4.276498 2.769051 2.386280 1.390222 0.000000 6 C 3.808340 2.415740 2.782086 2.425026 1.386910 7 C 2.534154 1.393728 2.409102 2.791208 2.392418 8 H 2.736581 2.141910 3.386913 3.871889 3.376015 9 H 4.690547 3.402739 3.862370 3.395527 2.137776 10 N 5.748086 4.240682 3.731401 2.467192 1.471631 11 O 6.404994 4.932316 4.103917 2.720859 2.312761 12 O 6.418157 4.932748 4.698431 3.560822 2.313142 13 H 4.661930 3.408727 2.157531 1.080320 2.141751 14 H 2.697100 2.154467 1.084649 2.135341 3.369409 15 O 1.420390 2.401464 3.699167 4.820580 4.967890 16 H 1.956870 3.236408 4.433647 5.644980 5.890542 17 H 1.097726 2.134442 2.747152 4.071549 4.743103 18 H 1.098130 2.132850 2.807699 4.108534 4.735705 6 7 8 9 10 6 C 0.000000 7 C 1.389200 0.000000 8 H 2.146295 1.080709 0.000000 9 H 1.080511 2.158987 2.495124 0.000000 10 N 2.466580 3.738036 4.610366 2.661631 0.000000 11 O 3.559179 4.704279 5.662216 3.877761 1.226392 12 O 2.723849 4.111901 4.774215 2.403163 1.225828 13 H 3.395576 3.871313 4.952020 4.273138 2.663125 14 H 3.866730 3.393190 4.283864 4.946980 4.600233 15 O 4.123108 2.734912 2.349471 4.759036 6.400858 16 H 5.080666 3.691587 3.269968 5.710235 7.335684 17 H 4.443746 3.269975 3.540939 5.365088 6.186547 18 H 4.397892 3.212340 3.451169 5.300887 6.178126 11 12 13 14 15 11 O 0.000000 12 O 2.170039 0.000000 13 H 2.400725 3.879094 0.000000 14 H 4.758911 5.654360 2.481647 0.000000 15 O 7.239429 6.845868 5.799574 4.074470 0.000000 16 H 8.140037 7.803080 6.577668 4.633768 0.962262 17 H 6.730529 6.940924 4.815962 2.644040 2.079557 18 H 6.745538 6.909314 4.874253 2.761879 2.078913 16 17 18 16 H 0.000000 17 H 2.352454 0.000000 18 H 2.307423 1.770340 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106451 0.476988 0.030834 2 6 0 1.610624 0.288306 0.013897 3 6 0 0.784073 1.415961 -0.000557 4 6 0 -0.594388 1.287308 -0.005175 5 6 0 -1.144435 0.010548 0.001916 6 6 0 -0.348448 -1.125142 0.013446 7 6 0 1.033149 -0.980144 0.019871 8 1 0 1.670713 -1.852716 0.027807 9 1 0 -0.811988 -2.101165 0.017154 10 7 0 -2.608588 -0.137484 -0.004386 11 8 0 -3.285350 0.885208 -0.015900 12 8 0 -3.068213 -1.273861 0.002584 13 1 0 -1.244737 2.149872 -0.016245 14 1 0 1.223483 2.407579 -0.009211 15 8 0 3.759589 -0.780956 -0.061316 16 1 0 4.709493 -0.645149 0.010707 17 1 0 3.394246 1.125793 -0.806561 18 1 0 3.388553 0.992105 0.958715 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4703563 0.5704683 0.4915217 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2762134874 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.50D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000064 -0.000001 -0.000004 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) = -551.454141800 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0037 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 0.000007547 -0.000012473 -0.000006955 2 6 -0.000008689 -0.000012693 0.000002690 3 6 0.000003702 -0.000007187 0.000005382 4 6 0.000003133 0.000004973 -0.000002275 5 6 -0.000004128 0.000001452 0.000008621 6 6 0.000003787 0.000000233 0.000005614 7 6 0.000001055 0.000016397 0.000000528 8 1 0.000001216 -0.000005113 -0.000000054 9 1 -0.000001129 -0.000000411 0.000000123 10 7 -0.000000327 -0.000007427 0.000022461 11 8 0.000001853 0.000001808 -0.000019159 12 8 -0.000002280 0.000004052 -0.000019630 13 1 0.000000219 -0.000001199 0.000001129 14 1 0.000000126 -0.000003338 -0.000000212 15 8 0.000016037 0.000008986 -0.000048409 16 1 -0.000006635 -0.000010256 0.000042422 17 1 -0.000016991 0.000003023 0.000006708 18 1 0.000001504 0.000019172 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048409 RMS 0.000012000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041856 RMS 0.000007639 Search for a local minimum. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.53D-07 DEPred=-1.04D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.08D-02 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00049 0.00471 0.00755 0.01551 0.01800 Eigenvalues --- 0.02128 0.02195 0.02205 0.02232 0.02239 Eigenvalues --- 0.02248 0.02262 0.06256 0.07550 0.11819 Eigenvalues --- 0.11888 0.13977 0.15806 0.15998 0.16001 Eigenvalues --- 0.16005 0.16033 0.22000 0.22940 0.23578 Eigenvalues --- 0.24210 0.24977 0.25003 0.25230 0.30589 Eigenvalues --- 0.33410 0.33710 0.34092 0.35428 0.35919 Eigenvalues --- 0.35937 0.35955 0.40260 0.42699 0.43112 Eigenvalues --- 0.46542 0.47027 0.47547 0.48058 0.49318 Eigenvalues --- 0.54521 0.92701 0.97179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.83363598D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.47764 -2.00000 0.52236 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00221599 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84928 0.00001 -0.00011 -0.00005 -0.00016 2.84912 R2 2.68415 -0.00001 0.00039 -0.00007 0.00031 2.68446 R3 2.07440 -0.00001 -0.00010 0.00002 -0.00008 2.07433 R4 2.07516 -0.00002 -0.00013 -0.00000 -0.00013 2.07503 R5 2.64224 0.00001 0.00004 0.00000 0.00004 2.64229 R6 2.63376 -0.00000 -0.00002 -0.00001 -0.00004 2.63373 R7 2.61625 -0.00000 -0.00002 -0.00002 -0.00004 2.61621 R8 2.04969 0.00000 -0.00000 0.00000 0.00000 2.04969 R9 2.62714 0.00000 0.00002 0.00000 0.00002 2.62716 R10 2.04151 0.00000 -0.00001 0.00001 0.00000 2.04151 R11 2.62088 -0.00000 -0.00004 -0.00001 -0.00004 2.62084 R12 2.78098 -0.00002 0.00005 -0.00006 -0.00001 2.78097 R13 2.62521 0.00000 0.00004 -0.00001 0.00003 2.62524 R14 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R15 2.04224 -0.00000 -0.00001 0.00001 -0.00001 2.04224 R16 2.31754 -0.00001 0.00004 -0.00001 0.00004 2.31758 R17 2.31648 -0.00001 0.00004 -0.00000 0.00003 2.31651 R18 1.81841 -0.00004 -0.00004 -0.00002 -0.00006 1.81835 A1 1.92264 0.00001 0.00003 -0.00013 -0.00010 1.92254 A2 1.90233 -0.00000 0.00010 -0.00006 0.00004 1.90236 A3 1.89975 -0.00000 0.00024 -0.00001 0.00023 1.89998 A4 1.93200 -0.00001 -0.00029 0.00007 -0.00022 1.93178 A5 1.93064 -0.00000 -0.00020 0.00010 -0.00010 1.93054 A6 1.87546 0.00000 0.00014 0.00003 0.00017 1.87563 A7 2.07791 -0.00001 -0.00005 -0.00003 -0.00008 2.07783 A8 2.12339 0.00001 0.00007 -0.00000 0.00007 2.12346 A9 2.08187 -0.00000 -0.00002 0.00003 0.00001 2.08188 A10 2.11026 0.00000 0.00002 -0.00002 -0.00000 2.11026 A11 2.09200 -0.00000 -0.00002 0.00002 -0.00001 2.09199 A12 2.08093 -0.00000 0.00001 0.00000 0.00001 2.08094 A13 2.07061 -0.00000 -0.00001 -0.00001 -0.00002 2.07059 A14 2.12378 0.00000 0.00001 0.00000 0.00002 2.12379 A15 2.08879 0.00000 -0.00001 0.00001 0.00000 2.08879 A16 2.12351 0.00000 -0.00000 0.00003 0.00003 2.12354 A17 2.07831 -0.00000 -0.00000 -0.00002 -0.00003 2.07828 A18 2.08137 -0.00000 0.00000 -0.00001 -0.00000 2.08137 A19 2.07757 -0.00000 0.00001 -0.00002 -0.00001 2.07756 A20 2.08689 0.00000 0.00001 0.00001 0.00003 2.08692 A21 2.11872 0.00000 -0.00002 0.00000 -0.00002 2.11870 A22 2.10255 -0.00000 0.00000 -0.00001 -0.00001 2.10253 A23 2.08337 -0.00000 0.00002 0.00001 0.00003 2.08341 A24 2.09726 0.00000 -0.00002 0.00000 -0.00002 2.09724 A25 2.05464 -0.00001 0.00006 -0.00009 -0.00003 2.05461 A26 2.05587 -0.00001 0.00005 -0.00007 -0.00001 2.05585 A27 2.17268 0.00003 -0.00012 0.00016 0.00004 2.17272 A28 1.90083 0.00001 -0.00007 -0.00006 -0.00013 1.90070 D1 -3.06270 -0.00000 -0.00295 -0.00231 -0.00525 -3.06796 D2 0.08527 -0.00001 -0.00323 -0.00252 -0.00575 0.07952 D3 -0.93975 -0.00001 -0.00323 -0.00234 -0.00557 -0.94533 D4 2.20822 -0.00001 -0.00351 -0.00256 -0.00607 2.20215 D5 1.10087 -0.00001 -0.00287 -0.00234 -0.00522 1.09565 D6 -2.03434 -0.00001 -0.00315 -0.00256 -0.00572 -2.04006 D7 -3.07573 0.00001 -0.00134 -0.00178 -0.00312 -3.07885 D8 1.10224 0.00001 -0.00130 -0.00166 -0.00295 1.09929 D9 -0.97462 0.00001 -0.00116 -0.00181 -0.00296 -0.97758 D10 -3.13218 -0.00000 -0.00038 -0.00029 -0.00067 -3.13285 D11 0.01037 -0.00000 -0.00042 -0.00033 -0.00075 0.00962 D12 0.00318 -0.00000 -0.00010 -0.00008 -0.00018 0.00300 D13 -3.13744 -0.00000 -0.00015 -0.00012 -0.00027 -3.13771 D14 3.13364 0.00000 0.00037 0.00027 0.00063 3.13427 D15 -0.00983 0.00000 0.00047 0.00032 0.00080 -0.00903 D16 -0.00156 0.00000 0.00009 0.00005 0.00013 -0.00143 D17 3.13816 0.00000 0.00019 0.00011 0.00030 3.13846 D18 -0.00242 0.00000 0.00004 0.00005 0.00010 -0.00232 D19 3.14152 -0.00000 -0.00004 -0.00001 -0.00006 3.14147 D20 3.13822 0.00000 0.00009 0.00009 0.00018 3.13840 D21 -0.00103 0.00000 -0.00000 0.00003 0.00003 -0.00100 D22 0.00004 0.00000 0.00003 0.00001 0.00004 0.00007 D23 -3.14044 -0.00000 -0.00001 -0.00002 -0.00004 -3.14048 D24 3.13933 0.00000 0.00012 0.00007 0.00019 3.13952 D25 -0.00115 0.00000 0.00007 0.00004 0.00011 -0.00104 D26 0.00154 -0.00000 -0.00005 -0.00004 -0.00009 0.00145 D27 -3.13996 -0.00000 -0.00005 -0.00005 -0.00010 -3.14006 D28 -3.14117 0.00000 -0.00000 -0.00001 -0.00001 -3.14118 D29 0.00052 -0.00000 -0.00001 -0.00002 -0.00003 0.00049 D30 0.00014 0.00000 -0.00051 -0.00005 -0.00056 -0.00042 D31 -3.14113 -0.00000 -0.00049 -0.00010 -0.00059 3.14147 D32 -3.14037 0.00000 -0.00056 -0.00008 -0.00063 -3.14100 D33 0.00155 -0.00000 -0.00054 -0.00013 -0.00066 0.00089 D34 -0.00075 -0.00000 -0.00001 0.00001 -0.00000 -0.00076 D35 -3.14046 -0.00000 -0.00012 -0.00005 -0.00017 -3.14062 D36 3.14074 0.00000 -0.00001 0.00002 0.00001 3.14075 D37 0.00104 -0.00000 -0.00012 -0.00004 -0.00015 0.00088 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009924 0.001800 NO RMS Displacement 0.002216 0.001200 NO Predicted change in Energy=-8.139242D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000428 -0.002309 0.000145 2 6 0 0.000653 -0.004706 1.507833 3 6 0 1.223078 -0.004869 2.186615 4 6 0 1.268200 -0.017417 3.570262 5 6 0 0.070389 -0.027080 4.275886 6 6 0 -1.156124 -0.024518 3.628498 7 6 0 -1.185439 -0.013736 2.239631 8 1 0 -2.131065 -0.010669 1.716461 9 1 0 -2.066383 -0.030835 4.210645 10 7 0 0.107044 -0.039018 5.747005 11 8 0 1.206565 -0.040368 6.290270 12 8 0 -0.962820 -0.047253 6.345354 13 1 0 2.205497 -0.017811 4.107446 14 1 0 2.151843 0.005769 1.626485 15 8 0 -1.329686 0.095582 -0.488929 16 1 0 -1.313645 0.038693 -1.449342 17 1 0 0.607411 0.840126 -0.355932 18 1 0 0.476422 -0.925382 -0.356364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507690 0.000000 3 C 2.505101 1.398237 0.000000 4 C 3.788564 2.420837 1.384440 0.000000 5 C 4.276385 2.769022 2.386260 1.390233 0.000000 6 C 3.808287 2.415729 2.782088 2.425034 1.386886 7 C 2.534110 1.393709 2.409116 2.791225 2.392408 8 H 2.736617 2.141911 3.386939 3.871903 3.375993 9 H 4.690505 3.402722 3.862373 3.395544 2.137772 10 N 5.747967 4.240646 3.731364 2.467177 1.471625 11 O 6.404834 4.932262 4.103842 2.720803 2.312751 12 O 6.418064 4.932718 4.698410 3.560825 2.313142 13 H 4.661812 3.408739 2.157523 1.080321 2.141762 14 H 2.696968 2.154485 1.084649 2.135329 3.369399 15 O 1.420555 2.401440 3.699355 4.820665 4.967768 16 H 1.956905 3.236378 4.433626 5.644953 5.890510 17 H 1.097686 2.134365 2.749110 4.072716 4.742802 18 H 1.098059 2.132892 2.805633 4.107274 4.735984 6 7 8 9 10 6 C 0.000000 7 C 1.389217 0.000000 8 H 2.146296 1.080706 0.000000 9 H 1.080512 2.158993 2.495104 0.000000 10 N 2.466552 3.738024 4.610339 2.661626 0.000000 11 O 3.559155 4.704261 5.662190 3.877773 1.226412 12 O 2.723819 4.111890 4.774179 2.403145 1.225845 13 H 3.395576 3.871330 4.952034 4.273147 2.663102 14 H 3.866733 3.393196 4.283885 4.946985 4.600206 15 O 4.122833 2.734557 2.348881 4.758645 6.400718 16 H 5.080675 3.691572 3.270003 5.710245 7.335653 17 H 4.442223 3.268078 3.538066 5.362963 6.186202 18 H 4.399532 3.214354 3.454315 5.303173 6.178446 11 12 13 14 15 11 O 0.000000 12 O 2.170095 0.000000 13 H 2.400645 3.879090 0.000000 14 H 4.758841 5.654349 2.481653 0.000000 15 O 7.239378 6.845613 5.799745 4.074811 0.000000 16 H 8.139982 7.803060 6.577647 4.633724 0.962229 17 H 6.730992 6.939762 4.817849 2.647905 2.079513 18 H 6.744932 6.910539 4.872267 2.757856 2.078933 16 17 18 16 H 0.000000 17 H 2.351232 0.000000 18 H 2.308328 1.770360 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106352 0.477237 0.028635 2 6 0 1.610617 0.288401 0.012948 3 6 0 0.784004 1.416050 -0.000704 4 6 0 -0.594433 1.287344 -0.004961 5 6 0 -1.144405 0.010538 0.001797 6 6 0 -0.348394 -1.125112 0.012693 7 6 0 1.033217 -0.980063 0.018705 8 1 0 1.670796 -1.852623 0.026302 9 1 0 -0.811878 -2.101164 0.016252 10 7 0 -2.608549 -0.137541 -0.004080 11 8 0 -3.285333 0.885174 -0.014349 12 8 0 -3.068122 -1.273962 0.001943 13 1 0 -1.244836 2.149875 -0.015360 14 1 0 1.223380 2.407688 -0.008934 15 8 0 3.759487 -0.781343 -0.057208 16 1 0 4.709527 -0.644816 0.011120 17 1 0 3.394019 1.121466 -0.812276 18 1 0 3.388832 0.997040 0.953698 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4702122 0.5704970 0.4915289 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2787012892 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.50D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 -0.000001 -0.000005 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) = -551.454141970 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0037 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 -0.000134751 -0.000002692 -0.000059555 2 6 0.000017032 -0.000009330 0.000036709 3 6 -0.000004527 -0.000006759 -0.000000750 4 6 0.000000361 0.000002817 -0.000000470 5 6 0.000005391 0.000001657 0.000021170 6 6 -0.000002588 0.000001228 -0.000008845 7 6 -0.000004892 0.000010792 0.000011204 8 1 0.000003497 -0.000002834 -0.000000579 9 1 0.000001133 -0.000000699 0.000000636 10 7 0.000001958 -0.000006104 0.000029867 11 8 -0.000028665 0.000002648 -0.000018538 12 8 0.000026318 0.000001898 -0.000021881 13 1 -0.000000811 -0.000000285 0.000000365 14 1 0.000001007 -0.000002826 -0.000000325 15 8 0.000093692 0.000005681 0.000002661 16 1 -0.000010973 -0.000011128 0.000006120 17 1 0.000012221 0.000017318 0.000003043 18 1 0.000024596 -0.000001382 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134751 RMS 0.000026465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080633 RMS 0.000013485 Search for a local minimum. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.69D-07 DEPred=-8.14D-08 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.48D-02 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00032 0.00249 0.00755 0.01550 0.01799 Eigenvalues --- 0.02117 0.02195 0.02206 0.02232 0.02239 Eigenvalues --- 0.02248 0.02263 0.06253 0.07906 0.11715 Eigenvalues --- 0.12318 0.13978 0.15840 0.16000 0.16002 Eigenvalues --- 0.16008 0.16035 0.22001 0.22991 0.23657 Eigenvalues --- 0.24388 0.24982 0.25002 0.25309 0.31177 Eigenvalues --- 0.33395 0.33732 0.34680 0.35428 0.35930 Eigenvalues --- 0.35937 0.35958 0.40762 0.42915 0.46150 Eigenvalues --- 0.46650 0.47286 0.47646 0.48061 0.52258 Eigenvalues --- 0.62091 0.92705 1.04590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.83887167D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.49803 -2.00000 0.50197 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00301418 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84912 0.00005 -0.00017 0.00016 -0.00001 2.84911 R2 2.68446 -0.00008 0.00028 -0.00013 0.00015 2.68461 R3 2.07433 0.00002 -0.00008 0.00007 -0.00001 2.07432 R4 2.07503 0.00001 -0.00015 0.00006 -0.00010 2.07493 R5 2.64229 0.00000 0.00005 -0.00000 0.00005 2.64233 R6 2.63373 0.00000 -0.00004 0.00001 -0.00003 2.63370 R7 2.61621 0.00000 -0.00004 0.00002 -0.00003 2.61618 R8 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R9 2.62716 -0.00000 0.00002 0.00000 0.00003 2.62719 R10 2.04151 -0.00000 0.00000 -0.00001 -0.00000 2.04151 R11 2.62084 0.00001 -0.00005 0.00002 -0.00003 2.62080 R12 2.78097 -0.00001 -0.00004 0.00006 0.00002 2.78098 R13 2.62524 -0.00000 0.00003 0.00001 0.00004 2.62528 R14 2.04187 -0.00000 0.00000 -0.00001 -0.00000 2.04187 R15 2.04224 -0.00000 -0.00000 -0.00001 -0.00002 2.04222 R16 2.31758 -0.00003 0.00003 -0.00002 0.00001 2.31760 R17 2.31651 -0.00003 0.00003 -0.00002 0.00001 2.31652 R18 1.81835 -0.00001 -0.00010 0.00007 -0.00003 1.81832 A1 1.92254 0.00003 -0.00013 0.00023 0.00011 1.92264 A2 1.90236 -0.00002 0.00001 -0.00010 -0.00010 1.90227 A3 1.89998 -0.00002 0.00023 -0.00006 0.00018 1.90015 A4 1.93178 -0.00000 -0.00023 -0.00001 -0.00023 1.93154 A5 1.93054 0.00000 -0.00006 0.00004 -0.00001 1.93053 A6 1.87563 -0.00000 0.00018 -0.00012 0.00006 1.87570 A7 2.07783 -0.00001 -0.00009 -0.00000 -0.00010 2.07773 A8 2.12346 0.00001 0.00007 0.00005 0.00012 2.12358 A9 2.08188 -0.00001 0.00002 -0.00004 -0.00002 2.08186 A10 2.11026 0.00000 -0.00001 0.00003 0.00002 2.11028 A11 2.09199 -0.00000 -0.00000 -0.00002 -0.00002 2.09197 A12 2.08094 -0.00000 0.00001 -0.00001 -0.00000 2.08094 A13 2.07059 0.00000 -0.00002 0.00002 -0.00000 2.07059 A14 2.12379 0.00000 0.00002 -0.00001 0.00001 2.12381 A15 2.08879 -0.00000 0.00000 -0.00001 -0.00001 2.08878 A16 2.12354 -0.00001 0.00004 -0.00005 -0.00002 2.12352 A17 2.07828 0.00000 -0.00003 0.00004 0.00001 2.07829 A18 2.08137 0.00000 -0.00001 0.00002 0.00001 2.08138 A19 2.07756 0.00000 -0.00001 0.00004 0.00002 2.07758 A20 2.08692 -0.00000 0.00003 -0.00003 0.00000 2.08693 A21 2.11870 -0.00000 -0.00002 -0.00001 -0.00003 2.11868 A22 2.10253 0.00000 -0.00002 0.00001 -0.00001 2.10253 A23 2.08341 -0.00000 0.00003 -0.00001 0.00002 2.08343 A24 2.09724 0.00000 -0.00001 -0.00000 -0.00002 2.09723 A25 2.05461 -0.00000 -0.00007 0.00010 0.00004 2.05465 A26 2.05585 -0.00001 -0.00004 0.00007 0.00003 2.05588 A27 2.17272 0.00001 0.00011 -0.00018 -0.00007 2.17265 A28 1.90070 0.00002 -0.00013 0.00013 0.00001 1.90071 D1 -3.06796 -0.00000 -0.00618 -0.00091 -0.00709 -3.07505 D2 0.07952 -0.00000 -0.00680 -0.00093 -0.00773 0.07179 D3 -0.94533 0.00000 -0.00654 -0.00084 -0.00738 -0.95270 D4 2.20215 0.00000 -0.00716 -0.00086 -0.00802 2.19413 D5 1.09565 -0.00002 -0.00618 -0.00107 -0.00726 1.08840 D6 -2.04006 -0.00002 -0.00680 -0.00109 -0.00789 -2.04795 D7 -3.07885 0.00001 -0.00281 -0.00037 -0.00318 -3.08203 D8 1.09929 0.00001 -0.00258 -0.00039 -0.00298 1.09632 D9 -0.97758 0.00001 -0.00263 -0.00026 -0.00290 -0.98048 D10 -3.13285 -0.00000 -0.00081 -0.00010 -0.00091 -3.13376 D11 0.00962 -0.00000 -0.00091 -0.00009 -0.00100 0.00862 D12 0.00300 -0.00000 -0.00020 -0.00008 -0.00029 0.00271 D13 -3.13771 -0.00000 -0.00031 -0.00007 -0.00038 -3.13809 D14 3.13427 0.00000 0.00077 0.00006 0.00084 3.13511 D15 -0.00903 0.00000 0.00097 0.00008 0.00105 -0.00798 D16 -0.00143 0.00000 0.00015 0.00005 0.00020 -0.00123 D17 3.13846 0.00000 0.00035 0.00006 0.00041 3.13887 D18 -0.00232 0.00000 0.00010 0.00006 0.00017 -0.00215 D19 3.14147 -0.00000 -0.00008 0.00003 -0.00005 3.14142 D20 3.13840 0.00000 0.00021 0.00005 0.00026 3.13866 D21 -0.00100 0.00000 0.00003 0.00002 0.00005 -0.00096 D22 0.00007 -0.00000 0.00005 -0.00000 0.00005 0.00012 D23 -3.14048 -0.00000 -0.00004 -0.00003 -0.00007 -3.14055 D24 3.13952 0.00000 0.00023 0.00003 0.00026 3.13977 D25 -0.00104 0.00000 0.00014 0.00000 0.00014 -0.00090 D26 0.00145 -0.00000 -0.00010 -0.00004 -0.00014 0.00132 D27 -3.14006 -0.00000 -0.00012 -0.00003 -0.00015 -3.14021 D28 -3.14118 -0.00000 -0.00001 -0.00001 -0.00002 -3.14120 D29 0.00049 -0.00000 -0.00003 0.00000 -0.00003 0.00046 D30 -0.00042 0.00000 -0.00065 0.00019 -0.00046 -0.00089 D31 3.14147 -0.00000 -0.00070 0.00014 -0.00056 3.14091 D32 -3.14100 0.00000 -0.00074 0.00016 -0.00058 -3.14158 D33 0.00089 -0.00000 -0.00078 0.00011 -0.00067 0.00022 D34 -0.00076 0.00000 -0.00000 0.00001 0.00001 -0.00074 D35 -3.14062 -0.00000 -0.00020 -0.00000 -0.00021 -3.14083 D36 3.14075 0.00000 0.00002 0.00000 0.00002 3.14078 D37 0.00088 -0.00000 -0.00018 -0.00001 -0.00019 0.00069 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.012976 0.001800 NO RMS Displacement 0.003014 0.001200 NO Predicted change in Energy=-8.378674D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000454 -0.001118 0.000169 2 6 0 0.000562 -0.004613 1.507851 3 6 0 1.223022 -0.006206 2.186616 4 6 0 1.268190 -0.018714 3.570246 5 6 0 0.070387 -0.027086 4.275926 6 6 0 -1.156125 -0.023344 3.628575 7 6 0 -1.185494 -0.012511 2.239689 8 1 0 -2.131143 -0.008727 1.716582 9 1 0 -2.066377 -0.028815 4.210740 10 7 0 0.107081 -0.039060 5.747053 11 8 0 1.206607 -0.042096 6.290317 12 8 0 -0.962756 -0.045539 6.345478 13 1 0 2.205502 -0.020246 4.107399 14 1 0 2.151778 0.003184 1.626444 15 8 0 -1.330231 0.088715 -0.489126 16 1 0 -1.313400 0.035502 -1.449719 17 1 0 0.601903 0.845595 -0.355136 18 1 0 0.482408 -0.920723 -0.357133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507686 0.000000 3 C 2.505045 1.398261 0.000000 4 C 3.788525 2.420859 1.384424 0.000000 5 C 4.276408 2.769047 2.386257 1.390247 0.000000 6 C 3.808346 2.415729 2.782064 2.425021 1.386870 7 C 2.534177 1.393692 2.409110 2.791234 2.392427 8 H 2.736757 2.141903 3.386940 3.871903 3.375990 9 H 4.690572 3.402709 3.862349 3.395537 2.137758 10 N 5.747998 4.240680 3.731369 2.467200 1.471633 11 O 6.404877 4.932336 4.103891 2.720868 2.312789 12 O 6.418154 4.932777 4.698437 3.560864 2.313173 13 H 4.661753 3.408762 2.157515 1.080319 2.141767 14 H 2.696848 2.154497 1.084651 2.135316 3.369401 15 O 1.420634 2.401590 3.699690 4.820979 4.967984 16 H 1.956969 3.236561 4.433747 5.645140 5.890823 17 H 1.097682 2.134288 2.751700 4.074260 4.742448 18 H 1.098007 2.132979 2.802769 4.105531 4.736411 6 7 8 9 10 6 C 0.000000 7 C 1.389239 0.000000 8 H 2.146297 1.080697 0.000000 9 H 1.080511 2.158995 2.495079 0.000000 10 N 2.466553 3.738055 4.610342 2.661631 0.000000 11 O 3.559174 4.704318 5.662220 3.877788 1.226419 12 O 2.723866 4.111959 4.774218 2.403199 1.225849 13 H 3.395558 3.871338 4.952032 4.273137 2.663117 14 H 3.866711 3.393185 4.283886 4.946963 4.600216 15 O 4.122903 2.734525 2.348639 4.758620 6.400946 16 H 5.081070 3.691937 3.270493 5.710684 7.335997 17 H 4.440233 3.265617 3.534321 5.360180 6.185804 18 H 4.401812 3.217178 3.458711 5.306342 6.178939 11 12 13 14 15 11 O 0.000000 12 O 2.170067 0.000000 13 H 2.400709 3.879111 0.000000 14 H 4.758898 5.654377 2.481646 0.000000 15 O 7.239717 6.845792 5.800114 4.075211 0.000000 16 H 8.140309 7.803500 6.577792 4.633712 0.962213 17 H 6.731694 6.938336 4.820314 2.653004 2.079414 18 H 6.744260 6.912268 4.869493 2.752269 2.078953 16 17 18 16 H 0.000000 17 H 2.350053 0.000000 18 H 2.309337 1.770357 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106344 0.477442 0.025654 2 6 0 1.610619 0.288427 0.011649 3 6 0 0.783951 1.416079 -0.000809 4 6 0 -0.594472 1.287361 -0.004590 5 6 0 -1.144430 0.010532 0.001638 6 6 0 -0.348392 -1.125088 0.011603 7 6 0 1.033242 -0.980031 0.017040 8 1 0 1.670807 -1.852595 0.024103 9 1 0 -0.811843 -2.101155 0.014912 10 7 0 -2.608582 -0.137571 -0.003649 11 8 0 -3.285432 0.885122 -0.012470 12 8 0 -3.068165 -1.273997 0.001285 13 1 0 -1.244898 2.149884 -0.014025 14 1 0 1.223311 2.407730 -0.008386 15 8 0 3.759694 -0.781661 -0.051773 16 1 0 4.709877 -0.644270 0.012499 17 1 0 3.393685 1.115699 -0.819904 18 1 0 3.389192 1.003676 0.946900 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4703070 0.5704769 0.4915022 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2731809126 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.50D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000133 -0.000001 -0.000006 Ang= 0.02 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) = -551.454142128 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0037 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 -0.000198117 0.000005289 -0.000093605 2 6 0.000021968 -0.000008152 0.000041088 3 6 -0.000007920 -0.000002825 -0.000010144 4 6 -0.000004132 -0.000000338 0.000004471 5 6 0.000011946 -0.000001197 0.000025520 6 6 -0.000008868 0.000002533 -0.000014910 7 6 -0.000003675 0.000005403 0.000015032 8 1 -0.000000846 -0.000000065 -0.000003582 9 1 0.000000490 -0.000001244 0.000001753 10 7 0.000003083 0.000004455 0.000050031 11 8 -0.000026441 0.000000406 -0.000036513 12 8 0.000021356 -0.000003370 -0.000036338 13 1 0.000001174 0.000000514 0.000000187 14 1 0.000002314 -0.000001806 0.000000434 15 8 0.000122804 0.000000926 0.000058602 16 1 -0.000003264 -0.000008697 -0.000008780 17 1 0.000031993 0.000022855 0.000003660 18 1 0.000036134 -0.000014688 0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198117 RMS 0.000038493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129396 RMS 0.000018177 Search for a local minimum. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.58D-07 DEPred=-8.38D-08 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.94D-02 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00023 0.00181 0.00758 0.01550 0.01799 Eigenvalues --- 0.02116 0.02196 0.02206 0.02232 0.02239 Eigenvalues --- 0.02248 0.02263 0.06255 0.07896 0.11683 Eigenvalues --- 0.12600 0.13980 0.15769 0.16001 0.16005 Eigenvalues --- 0.16010 0.16042 0.22003 0.22988 0.23800 Eigenvalues --- 0.24529 0.25001 0.25004 0.25899 0.31333 Eigenvalues --- 0.33386 0.33807 0.34624 0.35429 0.35936 Eigenvalues --- 0.35942 0.35993 0.40778 0.42917 0.46451 Eigenvalues --- 0.46801 0.47366 0.47770 0.48074 0.50573 Eigenvalues --- 0.66872 0.92714 1.04839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.35096773D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.39997 -1.98049 0.58052 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00293804 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84911 0.00004 0.00008 -0.00007 0.00001 2.84913 R2 2.68461 -0.00013 0.00003 -0.00021 -0.00018 2.68443 R3 2.07432 0.00003 0.00003 0.00003 0.00007 2.07439 R4 2.07493 0.00003 -0.00006 0.00003 -0.00003 2.07490 R5 2.64233 -0.00001 0.00004 -0.00003 0.00001 2.64234 R6 2.63370 0.00001 -0.00002 -0.00000 -0.00002 2.63367 R7 2.61618 0.00000 -0.00002 -0.00001 -0.00002 2.61616 R8 2.04969 0.00000 0.00000 0.00000 0.00001 2.04970 R9 2.62719 -0.00000 0.00003 -0.00001 0.00002 2.62720 R10 2.04151 0.00000 -0.00001 0.00001 0.00000 2.04151 R11 2.62080 0.00001 -0.00002 0.00000 -0.00001 2.62079 R12 2.78098 -0.00002 0.00003 -0.00008 -0.00005 2.78093 R13 2.62528 -0.00001 0.00004 -0.00003 0.00001 2.62529 R14 2.04187 0.00000 -0.00000 0.00001 0.00000 2.04187 R15 2.04222 0.00000 -0.00002 0.00002 0.00000 2.04223 R16 2.31760 -0.00004 -0.00000 -0.00001 -0.00001 2.31758 R17 2.31652 -0.00004 -0.00001 -0.00000 -0.00001 2.31650 R18 1.81832 0.00001 -0.00001 -0.00003 -0.00004 1.81828 A1 1.92264 0.00000 0.00021 -0.00024 -0.00004 1.92261 A2 1.90227 -0.00001 -0.00016 -0.00003 -0.00019 1.90208 A3 1.90015 -0.00002 0.00011 -0.00006 0.00005 1.90020 A4 1.93154 0.00002 -0.00020 0.00018 -0.00001 1.93153 A5 1.93053 0.00002 0.00004 0.00016 0.00020 1.93073 A6 1.87570 -0.00000 -0.00001 -0.00001 -0.00002 1.87568 A7 2.07773 -0.00000 -0.00009 0.00002 -0.00007 2.07766 A8 2.12358 -0.00000 0.00013 -0.00008 0.00005 2.12363 A9 2.08186 0.00000 -0.00003 0.00006 0.00003 2.08189 A10 2.11028 -0.00000 0.00003 -0.00005 -0.00001 2.11026 A11 2.09197 0.00000 -0.00002 0.00004 0.00001 2.09199 A12 2.08094 -0.00000 -0.00001 0.00001 0.00000 2.08094 A13 2.07059 -0.00000 0.00001 -0.00001 -0.00000 2.07059 A14 2.12381 -0.00000 0.00001 -0.00001 0.00000 2.12381 A15 2.08878 0.00000 -0.00001 0.00002 0.00000 2.08879 A16 2.12352 -0.00000 -0.00004 0.00005 0.00001 2.12353 A17 2.07829 0.00000 0.00002 -0.00003 -0.00001 2.07828 A18 2.08138 -0.00000 0.00002 -0.00002 -0.00000 2.08137 A19 2.07758 -0.00000 0.00004 -0.00004 -0.00000 2.07758 A20 2.08693 -0.00000 -0.00001 0.00001 0.00001 2.08693 A21 2.11868 0.00000 -0.00003 0.00002 -0.00000 2.11868 A22 2.10253 -0.00000 0.00000 -0.00001 -0.00001 2.10251 A23 2.08343 -0.00000 0.00001 0.00000 0.00001 2.08344 A24 2.09723 0.00000 -0.00001 0.00001 0.00000 2.09723 A25 2.05465 -0.00002 0.00007 -0.00013 -0.00006 2.05458 A26 2.05588 -0.00002 0.00005 -0.00010 -0.00005 2.05584 A27 2.17265 0.00003 -0.00012 0.00022 0.00011 2.17276 A28 1.90071 0.00001 0.00009 -0.00008 0.00001 1.90071 D1 -3.07505 -0.00000 -0.00688 -0.00000 -0.00688 -3.08193 D2 0.07179 -0.00000 -0.00748 -0.00009 -0.00757 0.06422 D3 -0.95270 0.00001 -0.00709 0.00005 -0.00704 -0.95975 D4 2.19413 0.00001 -0.00770 -0.00003 -0.00773 2.18640 D5 1.08840 -0.00002 -0.00713 -0.00001 -0.00714 1.08126 D6 -2.04795 -0.00002 -0.00773 -0.00010 -0.00783 -2.05578 D7 -3.08203 0.00000 -0.00264 0.00010 -0.00254 -3.08457 D8 1.09632 0.00001 -0.00245 0.00018 -0.00227 1.09404 D9 -0.98048 -0.00000 -0.00234 -0.00004 -0.00237 -0.98285 D10 -3.13376 -0.00000 -0.00089 -0.00003 -0.00091 -3.13468 D11 0.00862 -0.00000 -0.00097 -0.00005 -0.00102 0.00760 D12 0.00271 -0.00000 -0.00030 0.00006 -0.00024 0.00247 D13 -3.13809 -0.00000 -0.00038 0.00003 -0.00035 -3.13844 D14 3.13511 0.00000 0.00080 0.00002 0.00082 3.13593 D15 -0.00798 0.00000 0.00101 0.00002 0.00103 -0.00695 D16 -0.00123 -0.00000 0.00020 -0.00006 0.00014 -0.00109 D17 3.13887 -0.00000 0.00041 -0.00006 0.00034 3.13921 D18 -0.00215 0.00000 0.00018 -0.00001 0.00016 -0.00199 D19 3.14142 0.00000 -0.00003 -0.00001 -0.00004 3.14138 D20 3.13866 0.00000 0.00026 0.00001 0.00027 3.13892 D21 -0.00096 0.00000 0.00005 0.00001 0.00006 -0.00089 D22 0.00012 -0.00000 0.00004 -0.00002 0.00002 0.00014 D23 -3.14055 -0.00000 -0.00008 -0.00000 -0.00008 -3.14063 D24 3.13977 0.00000 0.00025 -0.00003 0.00022 3.13999 D25 -0.00090 -0.00000 0.00013 -0.00001 0.00012 -0.00078 D26 0.00132 -0.00000 -0.00014 0.00002 -0.00012 0.00119 D27 -3.14021 -0.00000 -0.00015 0.00000 -0.00015 -3.14035 D28 -3.14120 -0.00000 -0.00002 -0.00000 -0.00002 -3.14122 D29 0.00046 -0.00000 -0.00003 -0.00002 -0.00005 0.00042 D30 -0.00089 0.00000 -0.00032 0.00021 -0.00012 -0.00100 D31 3.14091 0.00000 -0.00044 0.00029 -0.00014 3.14077 D32 -3.14158 -0.00000 -0.00044 0.00023 -0.00022 3.14139 D33 0.00022 0.00000 -0.00055 0.00031 -0.00024 -0.00002 D34 -0.00074 0.00000 0.00002 0.00003 0.00004 -0.00070 D35 -3.14083 0.00000 -0.00019 0.00003 -0.00016 -3.14100 D36 3.14078 0.00000 0.00003 0.00004 0.00007 3.14085 D37 0.00069 0.00000 -0.00018 0.00004 -0.00014 0.00055 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.012424 0.001800 NO RMS Displacement 0.002938 0.001200 NO Predicted change in Energy=-5.856462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000451 0.000100 0.000186 2 6 0 0.000500 -0.004506 1.507871 3 6 0 1.222990 -0.007528 2.186592 4 6 0 1.268175 -0.020006 3.570209 5 6 0 0.070370 -0.027093 4.275917 6 6 0 -1.156149 -0.022136 3.628605 7 6 0 -1.185544 -0.011225 2.239716 8 1 0 -2.131203 -0.006657 1.716630 9 1 0 -2.066394 -0.026766 4.210792 10 7 0 0.107090 -0.039126 5.747016 11 8 0 1.206653 -0.043484 6.290179 12 8 0 -0.962759 -0.044300 6.345417 13 1 0 2.205499 -0.022673 4.107341 14 1 0 2.151745 0.000611 1.626394 15 8 0 -1.330661 0.082141 -0.489039 16 1 0 -1.313307 0.032046 -1.449771 17 1 0 0.596646 0.850920 -0.354276 18 1 0 0.488266 -0.916118 -0.357808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507692 0.000000 3 C 2.505000 1.398267 0.000000 4 C 3.788481 2.420842 1.384411 0.000000 5 C 4.276389 2.769019 2.386251 1.390256 0.000000 6 C 3.808365 2.415711 2.782071 2.425029 1.386862 7 C 2.534207 1.393679 2.409122 2.791241 2.392422 8 H 2.736818 2.141901 3.386956 3.871912 3.375987 9 H 4.690605 3.402694 3.862357 3.395548 2.137756 10 N 5.747953 4.240626 3.731334 2.467179 1.471606 11 O 6.404751 4.932220 4.103777 2.720767 2.312717 12 O 6.418076 4.932677 4.698370 3.560820 2.313111 13 H 4.661702 3.408752 2.157505 1.080320 2.141778 14 H 2.696779 2.154514 1.084654 2.135308 3.369401 15 O 1.420540 2.401489 3.699753 4.820984 4.967859 16 H 1.956875 3.236522 4.433678 5.645083 5.890803 17 H 1.097718 2.134182 2.754133 4.075665 4.741999 18 H 1.097989 2.133006 2.799880 4.103730 4.736709 6 7 8 9 10 6 C 0.000000 7 C 1.389243 0.000000 8 H 2.146303 1.080699 0.000000 9 H 1.080513 2.159000 2.495085 0.000000 10 N 2.466521 3.738025 4.610316 2.661610 0.000000 11 O 3.559110 4.704242 5.662154 3.877753 1.226412 12 O 2.723776 4.111874 4.774133 2.403111 1.225842 13 H 3.395566 3.871346 4.952043 4.273147 2.663104 14 H 3.866722 3.393199 4.283905 4.946975 4.600187 15 O 4.122660 2.734206 2.348133 4.758317 6.400798 16 H 5.081097 3.691952 3.270558 5.710742 7.335962 17 H 4.438227 3.263171 3.530616 5.357421 6.185273 18 H 4.403953 3.219877 3.462951 5.309364 6.179263 11 12 13 14 15 11 O 0.000000 12 O 2.170116 0.000000 13 H 2.400606 3.879086 0.000000 14 H 4.758785 5.654320 2.481638 0.000000 15 O 7.239582 6.845519 5.800183 4.075397 0.000000 16 H 8.140193 7.803440 6.577726 4.633613 0.962194 17 H 6.732076 6.936789 4.822613 2.657896 2.079350 18 H 6.743390 6.913666 4.866692 2.746746 2.079000 16 17 18 16 H 0.000000 17 H 2.349167 0.000000 18 H 2.310209 1.770362 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106323 0.477583 0.022774 2 6 0 1.610591 0.288460 0.010414 3 6 0 0.783907 1.416121 -0.000797 4 6 0 -0.594501 1.287377 -0.004132 5 6 0 -1.144430 0.010522 0.001475 6 6 0 -0.348376 -1.125085 0.010421 7 6 0 1.033263 -0.980008 0.015298 8 1 0 1.670848 -1.852564 0.021719 9 1 0 -0.811808 -2.101165 0.013410 10 7 0 -2.608555 -0.137599 -0.003244 11 8 0 -3.285359 0.885124 -0.010931 12 8 0 -3.068059 -1.274052 0.000969 13 1 0 -1.244952 2.149894 -0.012568 14 1 0 1.223245 2.407792 -0.007643 15 8 0 3.759582 -0.781932 -0.046572 16 1 0 4.709889 -0.643962 0.014235 17 1 0 3.393255 1.110186 -0.827207 18 1 0 3.389431 1.010071 0.940318 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4702974 0.5705088 0.4915139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2808887661 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.49D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000127 -0.000001 -0.000003 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) = -551.454142239 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0037 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 -0.000160882 0.000004873 -0.000060450 2 6 0.000030246 0.000000536 0.000037131 3 6 -0.000009523 -0.000002395 -0.000007199 4 6 -0.000003437 -0.000001662 0.000004072 5 6 0.000011661 -0.000000712 0.000015681 6 6 -0.000008012 0.000001782 -0.000015951 7 6 -0.000006907 -0.000000734 0.000012836 8 1 0.000002331 0.000001170 -0.000001016 9 1 0.000002221 -0.000000887 0.000000678 10 7 0.000002881 0.000004899 0.000015392 11 8 -0.000031167 0.000000418 -0.000006531 12 8 0.000027947 -0.000004165 -0.000008589 13 1 -0.000000747 0.000001145 -0.000000466 14 1 0.000001093 -0.000000710 0.000000144 15 8 0.000091526 -0.000001456 0.000046741 16 1 -0.000006689 -0.000003410 -0.000029474 17 1 0.000028934 0.000018113 -0.000001707 18 1 0.000028524 -0.000016807 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160882 RMS 0.000030086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085488 RMS 0.000014077 Search for a local minimum. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.12D-07 DEPred=-5.86D-08 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.87D-02 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00019 0.00176 0.00756 0.01554 0.01799 Eigenvalues --- 0.02117 0.02196 0.02206 0.02232 0.02239 Eigenvalues --- 0.02248 0.02263 0.06256 0.07791 0.11498 Eigenvalues --- 0.12206 0.13979 0.15663 0.16001 0.16005 Eigenvalues --- 0.16007 0.16038 0.22002 0.22990 0.23829 Eigenvalues --- 0.24696 0.25003 0.25007 0.26121 0.32079 Eigenvalues --- 0.33347 0.33660 0.35355 0.35429 0.35936 Eigenvalues --- 0.35948 0.36194 0.40761 0.42923 0.44190 Eigenvalues --- 0.46489 0.46914 0.47496 0.47914 0.48193 Eigenvalues --- 0.57107 0.92710 0.97577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.98681119D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77221 -1.09302 0.32081 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130572 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84913 0.00005 0.00001 0.00013 0.00014 2.84927 R2 2.68443 -0.00009 -0.00019 -0.00005 -0.00024 2.68419 R3 2.07439 0.00003 0.00006 0.00004 0.00010 2.07448 R4 2.07490 0.00003 0.00001 0.00004 0.00005 2.07495 R5 2.64234 -0.00001 -0.00001 -0.00000 -0.00001 2.64233 R6 2.63367 0.00001 -0.00001 0.00001 0.00000 2.63368 R7 2.61616 0.00001 -0.00001 0.00002 0.00001 2.61617 R8 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R9 2.62720 -0.00000 0.00000 -0.00000 0.00000 2.62720 R10 2.04151 -0.00000 0.00000 -0.00001 -0.00000 2.04151 R11 2.62079 0.00001 -0.00000 0.00002 0.00002 2.62081 R12 2.78093 0.00000 -0.00004 0.00005 0.00000 2.78094 R13 2.62529 -0.00000 -0.00001 0.00001 -0.00000 2.62529 R14 2.04187 -0.00000 0.00000 -0.00001 -0.00000 2.04187 R15 2.04223 -0.00000 0.00001 -0.00001 -0.00001 2.04222 R16 2.31758 -0.00003 -0.00001 -0.00001 -0.00003 2.31755 R17 2.31650 -0.00003 -0.00001 -0.00001 -0.00003 2.31648 R18 1.81828 0.00003 -0.00002 0.00005 0.00003 1.81832 A1 1.92261 0.00003 -0.00006 0.00022 0.00016 1.92277 A2 1.90208 -0.00002 -0.00011 -0.00007 -0.00018 1.90190 A3 1.90020 -0.00002 -0.00002 -0.00005 -0.00007 1.90013 A4 1.93153 0.00000 0.00006 -0.00002 0.00005 1.93157 A5 1.93073 0.00001 0.00016 -0.00000 0.00016 1.93089 A6 1.87568 -0.00000 -0.00003 -0.00009 -0.00013 1.87556 A7 2.07766 0.00000 -0.00003 0.00001 -0.00002 2.07764 A8 2.12363 0.00000 0.00000 0.00003 0.00003 2.12366 A9 2.08189 -0.00000 0.00003 -0.00004 -0.00002 2.08187 A10 2.11026 0.00000 -0.00002 0.00003 0.00001 2.11028 A11 2.09199 -0.00000 0.00002 -0.00002 -0.00000 2.09198 A12 2.08094 -0.00000 0.00000 -0.00001 -0.00001 2.08092 A13 2.07059 0.00000 -0.00000 0.00001 0.00001 2.07060 A14 2.12381 -0.00000 -0.00000 -0.00000 -0.00001 2.12380 A15 2.08879 -0.00000 0.00000 -0.00001 -0.00001 2.08878 A16 2.12353 -0.00001 0.00001 -0.00004 -0.00003 2.12350 A17 2.07828 0.00001 -0.00001 0.00003 0.00002 2.07830 A18 2.08137 0.00000 -0.00001 0.00002 0.00001 2.08139 A19 2.07758 0.00000 -0.00001 0.00003 0.00002 2.07760 A20 2.08693 -0.00000 0.00000 -0.00002 -0.00002 2.08691 A21 2.11868 -0.00000 0.00001 -0.00001 0.00000 2.11868 A22 2.10251 0.00000 -0.00001 0.00001 0.00000 2.10252 A23 2.08344 -0.00000 0.00000 -0.00001 -0.00001 2.08344 A24 2.09723 0.00000 0.00001 -0.00000 0.00000 2.09723 A25 2.05458 0.00001 -0.00006 0.00009 0.00003 2.05461 A26 2.05584 0.00000 -0.00005 0.00006 0.00002 2.05586 A27 2.17276 -0.00001 0.00010 -0.00015 -0.00004 2.17272 A28 1.90071 0.00001 0.00000 0.00014 0.00014 1.90085 D1 -3.08193 -0.00000 -0.00304 -0.00004 -0.00308 -3.08501 D2 0.06422 -0.00000 -0.00337 0.00004 -0.00332 0.06089 D3 -0.95975 0.00001 -0.00307 0.00003 -0.00304 -0.96279 D4 2.18640 0.00001 -0.00340 0.00011 -0.00329 2.18312 D5 1.08126 -0.00001 -0.00319 -0.00015 -0.00333 1.07792 D6 -2.05578 -0.00001 -0.00351 -0.00006 -0.00358 -2.05936 D7 -3.08457 0.00000 -0.00094 0.00001 -0.00094 -3.08550 D8 1.09404 0.00000 -0.00080 -0.00004 -0.00084 1.09320 D9 -0.98285 0.00000 -0.00090 0.00009 -0.00082 -0.98367 D10 -3.13468 -0.00000 -0.00041 0.00001 -0.00040 -3.13507 D11 0.00760 -0.00000 -0.00046 0.00004 -0.00042 0.00718 D12 0.00247 -0.00000 -0.00009 -0.00007 -0.00016 0.00231 D13 -3.13844 -0.00000 -0.00015 -0.00004 -0.00018 -3.13862 D14 3.13593 -0.00000 0.00037 -0.00005 0.00032 3.13625 D15 -0.00695 -0.00000 0.00046 -0.00006 0.00040 -0.00655 D16 -0.00109 0.00000 0.00004 0.00004 0.00008 -0.00102 D17 3.13921 -0.00000 0.00013 0.00003 0.00016 3.13937 D18 -0.00199 0.00000 0.00007 0.00005 0.00012 -0.00187 D19 3.14138 0.00000 -0.00002 0.00004 0.00003 3.14141 D20 3.13892 0.00000 0.00012 0.00002 0.00015 3.13907 D21 -0.00089 0.00000 0.00003 0.00002 0.00005 -0.00084 D22 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D23 -3.14063 -0.00000 -0.00004 -0.00002 -0.00006 -3.14069 D24 3.13999 -0.00000 0.00009 0.00000 0.00009 3.14009 D25 -0.00078 -0.00000 0.00005 -0.00002 0.00003 -0.00074 D26 0.00119 -0.00000 -0.00005 -0.00003 -0.00008 0.00112 D27 -3.14035 -0.00000 -0.00007 -0.00001 -0.00008 -3.14043 D28 -3.14122 -0.00000 -0.00001 -0.00001 -0.00002 -3.14124 D29 0.00042 -0.00000 -0.00003 0.00001 -0.00002 0.00040 D30 -0.00100 0.00000 0.00006 0.00024 0.00030 -0.00070 D31 3.14077 0.00000 0.00007 0.00021 0.00027 3.14104 D32 3.14139 0.00000 0.00002 0.00022 0.00024 -3.14155 D33 -0.00002 0.00000 0.00003 0.00019 0.00021 0.00019 D34 -0.00070 0.00000 0.00003 0.00001 0.00004 -0.00066 D35 -3.14100 0.00000 -0.00006 0.00002 -0.00004 -3.14104 D36 3.14085 0.00000 0.00004 -0.00000 0.00004 3.14089 D37 0.00055 0.00000 -0.00005 0.00001 -0.00004 0.00051 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005393 0.001800 NO RMS Displacement 0.001306 0.001200 NO Predicted change in Energy=-2.842989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000359 0.000663 0.000129 2 6 0 0.000417 -0.004415 1.507887 3 6 0 1.222918 -0.008147 2.186576 4 6 0 1.268149 -0.020602 3.570196 5 6 0 0.070374 -0.027094 4.275963 6 6 0 -1.156162 -0.021570 3.628669 7 6 0 -1.185602 -0.010591 2.239782 8 1 0 -2.131273 -0.005622 1.716728 9 1 0 -2.066386 -0.025821 4.210889 10 7 0 0.107131 -0.039178 5.747063 11 8 0 1.206680 -0.043783 6.290220 12 8 0 -0.962681 -0.044117 6.345505 13 1 0 2.205494 -0.023788 4.107286 14 1 0 2.151665 -0.000609 1.626353 15 8 0 -1.330772 0.079287 -0.489244 16 1 0 -1.313196 0.030387 -1.450051 17 1 0 0.594376 0.853254 -0.353892 18 1 0 0.490875 -0.914056 -0.358086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507767 0.000000 3 C 2.505051 1.398263 0.000000 4 C 3.788552 2.420852 1.384415 0.000000 5 C 4.276498 2.769052 2.386264 1.390257 0.000000 6 C 3.808456 2.415716 2.782055 2.425016 1.386871 7 C 2.534300 1.393682 2.409109 2.791236 2.392443 8 H 2.736897 2.141896 3.386940 3.871904 3.376003 9 H 4.690696 3.402697 3.862340 3.395531 2.137750 10 N 5.748064 4.240661 3.731355 2.467196 1.471608 11 O 6.404876 4.932273 4.103830 2.720816 2.312726 12 O 6.418197 4.932715 4.698385 3.560827 2.313114 13 H 4.661755 3.408755 2.157505 1.080320 2.141775 14 H 2.696799 2.154511 1.084656 2.135305 3.369408 15 O 1.420414 2.401584 3.699863 4.821144 4.968071 16 H 1.956867 3.236694 4.433781 5.645248 5.891079 17 H 1.097770 2.134152 2.755187 4.076281 4.741851 18 H 1.098014 2.133039 2.798547 4.102903 4.736870 6 7 8 9 10 6 C 0.000000 7 C 1.389243 0.000000 8 H 2.146303 1.080696 0.000000 9 H 1.080512 2.158998 2.495087 0.000000 10 N 2.466538 3.738047 4.610334 2.661613 0.000000 11 O 3.559125 4.704271 5.662174 3.877744 1.226397 12 O 2.723810 4.111907 4.774167 2.403141 1.225828 13 H 3.395557 3.871341 4.952034 4.273136 2.663124 14 H 3.866708 3.393192 4.283895 4.946960 4.600202 15 O 4.122847 2.734362 2.348260 4.758511 6.401025 16 H 5.081413 3.692266 3.270938 5.711103 7.336253 17 H 4.437397 3.262161 3.529064 5.356272 6.185102 18 H 4.404938 3.221140 3.464934 5.310751 6.179443 11 12 13 14 15 11 O 0.000000 12 O 2.170065 0.000000 13 H 2.400672 3.879094 0.000000 14 H 4.758835 5.654330 2.481625 0.000000 15 O 7.239816 6.845767 5.800335 4.075476 0.000000 16 H 8.140459 7.803788 6.577849 4.633625 0.962211 17 H 6.732296 6.936254 4.823589 2.660000 2.079312 18 H 6.743124 6.914315 4.865392 2.744195 2.079022 16 17 18 16 H 0.000000 17 H 2.348936 0.000000 18 H 2.310635 1.770343 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106398 0.477562 0.021530 2 6 0 1.610587 0.288418 0.009857 3 6 0 0.783907 1.416084 -0.000671 4 6 0 -0.594508 1.287364 -0.003836 5 6 0 -1.144472 0.010522 0.001399 6 6 0 -0.348409 -1.125094 0.009809 7 6 0 1.033232 -0.980041 0.014422 8 1 0 1.670806 -1.852605 0.020463 9 1 0 -0.811857 -2.101164 0.012596 10 7 0 -2.608602 -0.137585 -0.003063 11 8 0 -3.285417 0.885115 -0.010537 12 8 0 -3.068132 -1.274013 0.001109 13 1 0 -1.244940 2.149899 -0.011770 14 1 0 1.223248 2.407757 -0.007091 15 8 0 3.759775 -0.781936 -0.044333 16 1 0 4.710149 -0.643720 0.015139 17 1 0 3.393067 1.107846 -0.830328 18 1 0 3.389514 1.012867 0.937462 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4704825 0.5704812 0.4914924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2774416898 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.49D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 -0.000000 -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) = -551.454142280 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0037 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 -0.000059485 0.000003751 -0.000028020 2 6 0.000007865 -0.000001538 0.000009153 3 6 -0.000003752 0.000001346 -0.000006539 4 6 -0.000002976 -0.000001952 0.000002774 5 6 0.000005301 -0.000002222 0.000005484 6 6 -0.000004548 0.000001587 -0.000006451 7 6 -0.000001059 -0.000000788 0.000004852 8 1 -0.000001523 0.000001040 -0.000001758 9 1 0.000000032 -0.000000832 0.000000693 10 7 0.000001055 0.000008051 0.000011767 11 8 -0.000005745 -0.000001260 -0.000008944 12 8 0.000003499 -0.000004417 -0.000008236 13 1 0.000000625 0.000000774 -0.000000356 14 1 0.000001037 -0.000000021 0.000000443 15 8 0.000033337 -0.000002379 0.000032296 16 1 0.000002677 0.000000006 -0.000008673 17 1 0.000012878 0.000006128 -0.000000082 18 1 0.000010782 -0.000007274 0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059485 RMS 0.000011991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041780 RMS 0.000005913 Search for a local minimum. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -4.07D-08 DEPred=-2.84D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.24D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00018 0.00216 0.00718 0.01555 0.01799 Eigenvalues --- 0.02119 0.02195 0.02206 0.02229 0.02238 Eigenvalues --- 0.02248 0.02262 0.06257 0.07159 0.11102 Eigenvalues --- 0.11804 0.13979 0.15611 0.15999 0.16002 Eigenvalues --- 0.16006 0.16047 0.21997 0.22978 0.23860 Eigenvalues --- 0.24707 0.24987 0.25003 0.26745 0.31894 Eigenvalues --- 0.32575 0.33343 0.33730 0.35428 0.35783 Eigenvalues --- 0.35938 0.35954 0.37118 0.40905 0.42925 Eigenvalues --- 0.46521 0.46943 0.47484 0.48093 0.48195 Eigenvalues --- 0.52664 0.92697 0.95261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.96033265D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36477 -0.55993 0.19516 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016189 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 0.00000 0.00005 -0.00002 0.00003 2.84930 R2 2.68419 -0.00004 -0.00005 -0.00011 -0.00016 2.68403 R3 2.07448 0.00001 0.00002 0.00002 0.00004 2.07452 R4 2.07495 0.00001 0.00002 0.00002 0.00004 2.07499 R5 2.64233 -0.00001 -0.00000 -0.00001 -0.00002 2.64232 R6 2.63368 0.00000 0.00001 0.00000 0.00001 2.63369 R7 2.61617 0.00000 0.00001 -0.00000 0.00001 2.61617 R8 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R9 2.62720 -0.00000 -0.00000 -0.00000 -0.00001 2.62720 R10 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R11 2.62081 0.00000 0.00001 0.00000 0.00001 2.62082 R12 2.78094 -0.00001 0.00001 -0.00003 -0.00002 2.78092 R13 2.62529 -0.00000 -0.00000 -0.00001 -0.00001 2.62527 R14 2.04187 0.00000 -0.00000 0.00000 0.00000 2.04187 R15 2.04222 0.00000 -0.00000 0.00001 0.00001 2.04223 R16 2.31755 -0.00001 -0.00001 -0.00001 -0.00001 2.31754 R17 2.31648 -0.00001 -0.00001 -0.00000 -0.00001 2.31647 R18 1.81832 0.00001 0.00002 -0.00001 0.00001 1.81832 A1 1.92277 -0.00001 0.00007 -0.00009 -0.00003 1.92274 A2 1.90190 -0.00000 -0.00003 -0.00001 -0.00004 1.90185 A3 1.90013 -0.00000 -0.00003 -0.00003 -0.00007 1.90007 A4 1.93157 0.00001 0.00002 0.00008 0.00010 1.93167 A5 1.93089 0.00001 0.00002 0.00007 0.00009 1.93098 A6 1.87556 -0.00000 -0.00004 -0.00001 -0.00005 1.87551 A7 2.07764 0.00000 0.00001 0.00001 0.00001 2.07765 A8 2.12366 -0.00000 0.00000 -0.00003 -0.00003 2.12364 A9 2.08187 0.00000 -0.00001 0.00002 0.00001 2.08188 A10 2.11028 -0.00000 0.00001 -0.00002 -0.00001 2.11027 A11 2.09198 0.00000 -0.00000 0.00002 0.00001 2.09200 A12 2.08092 0.00000 -0.00000 0.00000 -0.00000 2.08092 A13 2.07060 0.00000 0.00000 -0.00000 0.00000 2.07061 A14 2.12380 -0.00000 -0.00000 -0.00001 -0.00001 2.12379 A15 2.08878 0.00000 -0.00000 0.00001 0.00000 2.08879 A16 2.12350 0.00000 -0.00001 0.00001 0.00000 2.12350 A17 2.07830 0.00000 0.00001 -0.00001 0.00000 2.07830 A18 2.08139 -0.00000 0.00000 -0.00001 -0.00000 2.08138 A19 2.07760 -0.00000 0.00001 -0.00001 -0.00001 2.07759 A20 2.08691 -0.00000 -0.00001 0.00000 -0.00001 2.08691 A21 2.11868 0.00000 0.00000 0.00001 0.00001 2.11869 A22 2.10252 -0.00000 0.00000 -0.00001 -0.00000 2.10252 A23 2.08344 -0.00000 -0.00001 -0.00000 -0.00001 2.08343 A24 2.09723 0.00000 0.00000 0.00001 0.00001 2.09724 A25 2.05461 -0.00000 0.00002 -0.00004 -0.00002 2.05459 A26 2.05586 -0.00000 0.00002 -0.00004 -0.00002 2.05583 A27 2.17272 0.00001 -0.00004 0.00008 0.00004 2.17276 A28 1.90085 -0.00000 0.00005 -0.00004 0.00001 1.90086 D1 -3.08501 0.00000 0.00022 0.00004 0.00026 -3.08475 D2 0.06089 -0.00000 0.00026 -0.00000 0.00026 0.06116 D3 -0.96279 0.00000 0.00027 0.00007 0.00033 -0.96246 D4 2.18312 0.00000 0.00031 0.00003 0.00034 2.18345 D5 1.07792 -0.00000 0.00018 0.00003 0.00021 1.07813 D6 -2.05936 -0.00000 0.00022 -0.00001 0.00021 -2.05914 D7 -3.08550 0.00000 0.00015 -0.00009 0.00007 -3.08543 D8 1.09320 0.00000 0.00014 -0.00006 0.00008 1.09328 D9 -0.98367 -0.00000 0.00017 -0.00014 0.00002 -0.98364 D10 -3.13507 0.00000 0.00003 -0.00001 0.00002 -3.13505 D11 0.00718 -0.00000 0.00004 -0.00002 0.00002 0.00720 D12 0.00231 0.00000 -0.00001 0.00003 0.00002 0.00233 D13 -3.13862 0.00000 0.00000 0.00002 0.00002 -3.13861 D14 3.13625 -0.00000 -0.00004 0.00001 -0.00004 3.13622 D15 -0.00655 -0.00000 -0.00005 0.00001 -0.00005 -0.00660 D16 -0.00102 -0.00000 0.00000 -0.00003 -0.00003 -0.00105 D17 3.13937 -0.00000 -0.00001 -0.00003 -0.00004 3.13932 D18 -0.00187 0.00000 0.00001 -0.00000 0.00001 -0.00186 D19 3.14141 0.00000 0.00002 0.00000 0.00002 3.14142 D20 3.13907 0.00000 0.00000 0.00001 0.00001 3.13908 D21 -0.00084 0.00000 0.00001 0.00001 0.00002 -0.00082 D22 0.00014 -0.00000 -0.00000 -0.00001 -0.00002 0.00012 D23 -3.14069 -0.00000 -0.00001 -0.00000 -0.00001 -3.14070 D24 3.14009 -0.00000 -0.00001 -0.00002 -0.00003 3.14006 D25 -0.00074 -0.00000 -0.00001 -0.00001 -0.00002 -0.00076 D26 0.00112 -0.00000 -0.00000 0.00001 0.00000 0.00112 D27 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D28 -3.14124 -0.00000 -0.00000 -0.00001 -0.00001 -3.14125 D29 0.00040 -0.00000 0.00000 -0.00001 -0.00001 0.00039 D30 -0.00070 -0.00000 0.00013 0.00017 0.00030 -0.00040 D31 3.14104 0.00000 0.00013 0.00021 0.00034 3.14138 D32 -3.14155 -0.00000 0.00013 0.00018 0.00031 -3.14124 D33 0.00019 0.00000 0.00013 0.00022 0.00035 0.00054 D34 -0.00066 0.00000 0.00001 0.00002 0.00002 -0.00064 D35 -3.14104 0.00000 0.00002 0.00002 0.00004 -3.14100 D36 3.14089 0.00000 0.00000 0.00003 0.00003 3.14091 D37 0.00051 0.00000 0.00001 0.00003 0.00004 0.00055 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-6.515904D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4204 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,18) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3983 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3937 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3844 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3903 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0803 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3869 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4716 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3892 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0805 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,11) 1.2264 -DE/DX = 0.0 ! ! R17 R(10,12) 1.2258 -DE/DX = 0.0 ! ! R18 R(15,16) 0.9622 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.1665 -DE/DX = 0.0 ! ! A2 A(2,1,17) 108.9706 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.8695 -DE/DX = 0.0 ! ! A4 A(15,1,17) 110.6711 -DE/DX = 0.0 ! ! A5 A(15,1,18) 110.632 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4616 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.04 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.677 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2825 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9099 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.8619 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.2282 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.6367 -DE/DX = 0.0 ! ! A14 A(3,4,13) 121.6848 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.6784 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.6677 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.0777 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.2546 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.0376 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.5712 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.3912 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4654 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3721 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.1625 -DE/DX = 0.0 ! ! A25 A(5,10,11) 117.7206 -DE/DX = 0.0 ! ! A26 A(5,10,12) 117.7918 -DE/DX = 0.0 ! ! A27 A(11,10,12) 124.4876 -DE/DX = 0.0 ! ! A28 A(1,15,16) 108.9107 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -176.7582 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 3.4889 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -55.1637 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 125.0834 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 61.7605 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -117.9925 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -176.7863 -DE/DX = 0.0 ! ! D8 D(17,1,15,16) 62.6359 -DE/DX = 0.0 ! ! D9 D(18,1,15,16) -56.3601 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.6265 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) 0.4112 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 0.1324 -DE/DX = 0.0 ! ! D13 D(7,2,3,14) -179.8299 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) 179.6941 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -0.3751 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) -0.0582 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) 179.8725 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) -0.1071 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) 179.9893 -DE/DX = 0.0 ! ! D20 D(14,3,4,5) 179.8554 -DE/DX = 0.0 ! ! D21 D(14,3,4,13) -0.0482 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 0.0081 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) -179.9483 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 179.9138 -DE/DX = 0.0 ! ! D25 D(13,4,5,10) -0.0427 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0639 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) -179.9336 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) -179.9797 -DE/DX = 0.0 ! ! D29 D(10,5,6,9) 0.0228 -DE/DX = 0.0 ! ! D30 D(4,5,10,11) -0.0403 -DE/DX = 0.0 ! ! D31 D(4,5,10,12) 179.9685 -DE/DX = 0.0 ! ! D32 D(6,5,10,11) -179.9978 -DE/DX = 0.0 ! ! D33 D(6,5,10,12) 0.011 -DE/DX = 0.0 ! ! D34 D(5,6,7,2) -0.0379 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) -179.9681 -DE/DX = 0.0 ! ! D36 D(9,6,7,2) 179.9596 -DE/DX = 0.0 ! ! D37 D(9,6,7,8) 0.0293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000359 0.000663 0.000129 2 6 0 0.000417 -0.004415 1.507887 3 6 0 1.222918 -0.008147 2.186576 4 6 0 1.268149 -0.020602 3.570196 5 6 0 0.070374 -0.027094 4.275963 6 6 0 -1.156162 -0.021570 3.628669 7 6 0 -1.185602 -0.010591 2.239782 8 1 0 -2.131273 -0.005622 1.716728 9 1 0 -2.066386 -0.025821 4.210889 10 7 0 0.107131 -0.039178 5.747063 11 8 0 1.206680 -0.043783 6.290220 12 8 0 -0.962681 -0.044117 6.345505 13 1 0 2.205494 -0.023788 4.107286 14 1 0 2.151665 -0.000609 1.626353 15 8 0 -1.330772 0.079287 -0.489244 16 1 0 -1.313196 0.030387 -1.450051 17 1 0 0.594376 0.853254 -0.353892 18 1 0 0.490875 -0.914056 -0.358086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507767 0.000000 3 C 2.505051 1.398263 0.000000 4 C 3.788552 2.420852 1.384415 0.000000 5 C 4.276498 2.769052 2.386264 1.390257 0.000000 6 C 3.808456 2.415716 2.782055 2.425016 1.386871 7 C 2.534300 1.393682 2.409109 2.791236 2.392443 8 H 2.736897 2.141896 3.386940 3.871904 3.376003 9 H 4.690696 3.402697 3.862340 3.395531 2.137750 10 N 5.748064 4.240661 3.731355 2.467196 1.471608 11 O 6.404876 4.932273 4.103830 2.720816 2.312726 12 O 6.418197 4.932715 4.698385 3.560827 2.313114 13 H 4.661755 3.408755 2.157505 1.080320 2.141775 14 H 2.696799 2.154511 1.084656 2.135305 3.369408 15 O 1.420414 2.401584 3.699863 4.821144 4.968071 16 H 1.956867 3.236694 4.433781 5.645248 5.891079 17 H 1.097770 2.134152 2.755187 4.076281 4.741851 18 H 1.098014 2.133039 2.798547 4.102903 4.736870 6 7 8 9 10 6 C 0.000000 7 C 1.389243 0.000000 8 H 2.146303 1.080696 0.000000 9 H 1.080512 2.158998 2.495087 0.000000 10 N 2.466538 3.738047 4.610334 2.661613 0.000000 11 O 3.559125 4.704271 5.662174 3.877744 1.226397 12 O 2.723810 4.111907 4.774167 2.403141 1.225828 13 H 3.395557 3.871341 4.952034 4.273136 2.663124 14 H 3.866708 3.393192 4.283895 4.946960 4.600202 15 O 4.122847 2.734362 2.348260 4.758511 6.401025 16 H 5.081413 3.692266 3.270938 5.711103 7.336253 17 H 4.437397 3.262161 3.529064 5.356272 6.185102 18 H 4.404938 3.221140 3.464934 5.310751 6.179443 11 12 13 14 15 11 O 0.000000 12 O 2.170065 0.000000 13 H 2.400672 3.879094 0.000000 14 H 4.758835 5.654330 2.481625 0.000000 15 O 7.239816 6.845767 5.800335 4.075476 0.000000 16 H 8.140459 7.803788 6.577849 4.633625 0.962211 17 H 6.732296 6.936254 4.823589 2.660000 2.079312 18 H 6.743124 6.914315 4.865392 2.744195 2.079022 16 17 18 16 H 0.000000 17 H 2.348936 0.000000 18 H 2.310635 1.770343 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106398 0.477562 0.021530 2 6 0 1.610587 0.288418 0.009857 3 6 0 0.783907 1.416084 -0.000671 4 6 0 -0.594508 1.287364 -0.003836 5 6 0 -1.144472 0.010522 0.001399 6 6 0 -0.348409 -1.125094 0.009809 7 6 0 1.033232 -0.980041 0.014422 8 1 0 1.670806 -1.852605 0.020463 9 1 0 -0.811857 -2.101164 0.012596 10 7 0 -2.608602 -0.137585 -0.003063 11 8 0 -3.285417 0.885115 -0.010537 12 8 0 -3.068132 -1.274013 0.001109 13 1 0 -1.244940 2.149899 -0.011770 14 1 0 1.223248 2.407757 -0.007091 15 8 0 3.759775 -0.781936 -0.044333 16 1 0 4.710149 -0.643720 0.015139 17 1 0 3.393067 1.107846 -0.830328 18 1 0 3.389514 1.012867 0.937462 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4704825 0.5704812 0.4914924 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16066 -19.16062 -19.15328 -14.55555 -10.25139 Alpha occ. eigenvalues -- -10.24074 -10.21533 -10.20706 -10.20563 -10.20305 Alpha occ. eigenvalues -- -10.19710 -1.23602 -1.06261 -1.05555 -0.90187 Alpha occ. eigenvalues -- -0.82734 -0.78146 -0.74750 -0.67225 -0.64544 Alpha occ. eigenvalues -- -0.59897 -0.57022 -0.55104 -0.54168 -0.52056 Alpha occ. eigenvalues -- -0.50338 -0.48889 -0.47670 -0.47174 -0.45359 Alpha occ. eigenvalues -- -0.41117 -0.39591 -0.38135 -0.36618 -0.32229 Alpha occ. eigenvalues -- -0.31949 -0.31680 -0.30221 -0.28592 -0.27911 Alpha virt. eigenvalues -- -0.10028 -0.04046 -0.01996 -0.01511 0.00115 Alpha virt. eigenvalues -- 0.01318 0.03141 0.03322 0.03508 0.04553 Alpha virt. eigenvalues -- 0.06549 0.07251 0.07648 0.08008 0.08129 Alpha virt. eigenvalues -- 0.10974 0.11424 0.12037 0.12707 0.12853 Alpha virt. eigenvalues -- 0.13295 0.13484 0.14021 0.14458 0.14763 Alpha virt. eigenvalues -- 0.15723 0.17357 0.17479 0.17707 0.18243 Alpha virt. eigenvalues -- 0.18677 0.19368 0.19926 0.20026 0.20320 Alpha virt. eigenvalues -- 0.20570 0.21634 0.22029 0.22871 0.23063 Alpha virt. eigenvalues -- 0.23103 0.23791 0.24004 0.24628 0.25431 Alpha virt. eigenvalues -- 0.27137 0.27978 0.28342 0.28997 0.29277 Alpha virt. eigenvalues -- 0.30929 0.31205 0.31879 0.32091 0.33088 Alpha virt. eigenvalues -- 0.35075 0.36355 0.36616 0.39975 0.41556 Alpha virt. eigenvalues -- 0.42126 0.42585 0.43578 0.45533 0.46353 Alpha virt. eigenvalues -- 0.46986 0.49778 0.49876 0.50241 0.51104 Alpha virt. eigenvalues -- 0.51455 0.51492 0.53989 0.55613 0.55726 Alpha virt. eigenvalues -- 0.56034 0.58706 0.59814 0.60007 0.60852 Alpha virt. eigenvalues -- 0.61222 0.62567 0.63435 0.64316 0.65531 Alpha virt. eigenvalues -- 0.66356 0.67372 0.67931 0.68180 0.69006 Alpha virt. eigenvalues -- 0.70668 0.72797 0.74013 0.76565 0.77997 Alpha virt. eigenvalues -- 0.78650 0.79530 0.80770 0.81186 0.81558 Alpha virt. eigenvalues -- 0.83288 0.84539 0.84858 0.85834 0.90490 Alpha virt. eigenvalues -- 0.91077 0.96065 0.98398 0.98910 0.99538 Alpha virt. eigenvalues -- 1.00221 1.01928 1.02534 1.03653 1.06245 Alpha virt. eigenvalues -- 1.07487 1.08682 1.09871 1.10443 1.13137 Alpha virt. eigenvalues -- 1.13654 1.14315 1.16512 1.17641 1.18120 Alpha virt. eigenvalues -- 1.18832 1.21477 1.21782 1.22853 1.24960 Alpha virt. eigenvalues -- 1.25749 1.27806 1.29635 1.29961 1.30686 Alpha virt. eigenvalues -- 1.31863 1.33482 1.34227 1.35252 1.38292 Alpha virt. eigenvalues -- 1.40849 1.43092 1.49515 1.51089 1.51722 Alpha virt. eigenvalues -- 1.52030 1.52917 1.56142 1.57705 1.59810 Alpha virt. eigenvalues -- 1.60760 1.62933 1.64048 1.65281 1.71403 Alpha virt. eigenvalues -- 1.73288 1.75182 1.75552 1.76367 1.76932 Alpha virt. eigenvalues -- 1.77585 1.79173 1.82957 1.84761 1.89235 Alpha virt. eigenvalues -- 1.90237 1.91278 1.97721 1.98387 2.01971 Alpha virt. eigenvalues -- 2.03905 2.05594 2.11779 2.15893 2.20502 Alpha virt. eigenvalues -- 2.22526 2.23795 2.27520 2.31240 2.35632 Alpha virt. eigenvalues -- 2.37280 2.37494 2.45565 2.48087 2.52629 Alpha virt. eigenvalues -- 2.53823 2.60056 2.62075 2.62665 2.64230 Alpha virt. eigenvalues -- 2.66325 2.69665 2.70740 2.75363 2.76912 Alpha virt. eigenvalues -- 2.78186 2.81547 2.81870 2.85610 2.85908 Alpha virt. eigenvalues -- 2.86908 2.88404 2.95734 3.01738 3.03831 Alpha virt. eigenvalues -- 3.04721 3.08929 3.09207 3.10787 3.12628 Alpha virt. eigenvalues -- 3.16730 3.18578 3.23180 3.27190 3.28082 Alpha virt. eigenvalues -- 3.29951 3.35946 3.37145 3.37809 3.38989 Alpha virt. eigenvalues -- 3.42143 3.44685 3.46300 3.47557 3.48493 Alpha virt. eigenvalues -- 3.53626 3.56504 3.57041 3.58080 3.58634 Alpha virt. eigenvalues -- 3.59511 3.61510 3.62671 3.64786 3.67754 Alpha virt. eigenvalues -- 3.72123 3.76840 3.77417 3.79871 3.83088 Alpha virt. eigenvalues -- 3.84202 3.87448 3.89262 3.93899 3.96988 Alpha virt. eigenvalues -- 3.98746 4.01565 4.06889 4.10628 4.15811 Alpha virt. eigenvalues -- 4.17182 4.30866 4.42313 4.53369 4.64317 Alpha virt. eigenvalues -- 4.64850 4.80470 4.81398 4.81770 4.83234 Alpha virt. eigenvalues -- 4.98977 5.01405 5.02476 5.04284 5.06337 Alpha virt. eigenvalues -- 5.11194 5.28911 5.45595 5.48890 5.52079 Alpha virt. eigenvalues -- 5.85472 5.99651 6.33913 6.72345 6.74165 Alpha virt. eigenvalues -- 6.81524 6.84311 6.85635 6.92285 6.95974 Alpha virt. eigenvalues -- 6.99017 7.00110 7.04690 7.14204 7.17244 Alpha virt. eigenvalues -- 7.26330 7.29596 7.31485 23.64208 23.89559 Alpha virt. eigenvalues -- 24.01925 24.04631 24.11606 24.13928 24.19529 Alpha virt. eigenvalues -- 35.56136 49.94187 49.94809 50.06135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.457707 -0.536584 -0.778450 -0.023460 -0.493800 -0.164533 2 C -0.536584 8.493215 -0.333755 -0.164336 -1.952534 -0.459863 3 C -0.778450 -0.333755 10.391274 -0.019954 -0.189673 -1.398188 4 C -0.023460 -0.164336 -0.019954 9.812763 -0.347318 -1.842716 5 C -0.493800 -1.952534 -0.189673 -0.347318 10.769415 0.110353 6 C -0.164533 -0.459863 -1.398188 -1.842716 0.110353 10.862056 7 C 0.653908 0.428091 -1.770962 -2.007866 -1.536875 -1.581076 8 H -0.016016 -0.089479 0.000040 -0.000072 0.041293 -0.057920 9 H 0.003971 0.030656 -0.008941 0.016420 -0.079939 0.519092 10 N -0.004460 -0.056518 0.068779 -0.090897 0.099562 -0.117830 11 O 0.007489 0.069335 0.073547 0.323334 -0.535411 0.005858 12 O 0.006156 0.060461 -0.005575 0.000194 -0.540781 0.326917 13 H 0.004739 0.033532 -0.079808 0.479637 -0.090146 0.011879 14 H 0.006500 -0.073855 0.376672 -0.028595 0.024583 -0.002231 15 O -0.067595 0.319729 0.224227 -0.001347 0.004032 0.045984 16 H 0.116473 -0.074084 -0.035288 0.003028 -0.005094 -0.011367 17 H 0.446219 -0.100449 0.051862 0.013176 0.003617 -0.007621 18 H 0.413897 -0.022212 -0.064711 -0.004165 0.000612 0.010402 7 8 9 10 11 12 1 C 0.653908 -0.016016 0.003971 -0.004460 0.007489 0.006156 2 C 0.428091 -0.089479 0.030656 -0.056518 0.069335 0.060461 3 C -1.770962 0.000040 -0.008941 0.068779 0.073547 -0.005575 4 C -2.007866 -0.000072 0.016420 -0.090897 0.323334 0.000194 5 C -1.536875 0.041293 -0.079939 0.099562 -0.535411 -0.540781 6 C -1.581076 -0.057920 0.519092 -0.117830 0.005858 0.326917 7 C 12.127866 0.468634 -0.129155 0.063711 0.012618 0.108297 8 H 0.468634 0.532280 -0.004448 -0.000415 0.000016 0.000105 9 H -0.129155 -0.004448 0.518706 -0.011536 0.000633 0.005082 10 N 0.063711 -0.000415 -0.011536 6.308573 0.406279 0.416072 11 O 0.012618 0.000016 0.000633 0.406279 7.834775 -0.053679 12 O 0.108297 0.000105 0.005082 0.416072 -0.053679 7.822195 13 H -0.006804 0.000065 -0.000276 -0.009588 0.003589 0.000454 14 H 0.029307 -0.000340 0.000089 -0.000597 0.000198 0.000051 15 O -0.372774 0.006995 0.000015 0.000070 0.000014 -0.000003 16 H 0.027843 -0.001135 -0.000003 0.000019 0.000000 -0.000000 17 H -0.046979 -0.000409 0.000021 -0.000043 0.000001 0.000001 18 H 0.025162 0.000110 0.000017 -0.000055 -0.000000 0.000002 13 14 15 16 17 18 1 C 0.004739 0.006500 -0.067595 0.116473 0.446219 0.413897 2 C 0.033532 -0.073855 0.319729 -0.074084 -0.100449 -0.022212 3 C -0.079808 0.376672 0.224227 -0.035288 0.051862 -0.064711 4 C 0.479637 -0.028595 -0.001347 0.003028 0.013176 -0.004165 5 C -0.090146 0.024583 0.004032 -0.005094 0.003617 0.000612 6 C 0.011879 -0.002231 0.045984 -0.011367 -0.007621 0.010402 7 C -0.006804 0.029307 -0.372774 0.027843 -0.046979 0.025162 8 H 0.000065 -0.000340 0.006995 -0.001135 -0.000409 0.000110 9 H -0.000276 0.000089 0.000015 -0.000003 0.000021 0.000017 10 N -0.009588 -0.000597 0.000070 0.000019 -0.000043 -0.000055 11 O 0.003589 0.000198 0.000014 0.000000 0.000001 -0.000000 12 O 0.000454 0.000051 -0.000003 -0.000000 0.000001 0.000002 13 H 0.519361 -0.005364 0.000031 -0.000000 -0.000008 -0.000007 14 H -0.005364 0.578003 0.000444 -0.000082 0.002021 0.001798 15 O 0.000031 0.000444 8.104556 0.215481 -0.039598 -0.032887 16 H -0.000000 -0.000082 0.215481 0.516976 -0.006449 -0.010115 17 H -0.000008 0.002021 -0.039598 -0.006449 0.614169 -0.060511 18 H -0.000007 0.001798 -0.032887 -0.010115 -0.060511 0.608332 Mulliken charges: 1 1 C -0.032161 2 C 0.428652 3 C -0.501097 4 C -0.117825 5 C 0.718105 6 C -0.249198 7 C -0.492944 8 H 0.120695 9 H 0.139595 10 N -0.071125 11 O -0.148595 12 O -0.145950 13 H 0.138715 14 H 0.091400 15 O -0.407375 16 H 0.263799 17 H 0.130979 18 H 0.134332 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233149 2 C 0.428652 3 C -0.409697 4 C 0.020890 5 C 0.718105 6 C -0.109603 7 C -0.372250 10 N -0.071125 11 O -0.148595 12 O -0.145950 15 O -0.143576 Electronic spatial extent (au): = 2115.2319 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3585 Y= 1.7530 Z= 0.1769 Tot= 6.5981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7868 YY= -61.4276 ZZ= -64.8916 XY= 3.2284 XZ= 0.6990 YZ= -0.1536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7514 YY= 2.6077 ZZ= -0.8563 XY= 3.2284 XZ= 0.6990 YZ= -0.1536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 141.2518 YYY= 0.5801 ZZZ= -0.0118 XYY= 4.9044 XXY= 12.7437 XXZ= 3.0394 XZZ= -6.3947 YZZ= -0.9780 YYZ= -0.0567 XYZ= -0.5842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1890.3797 YYYY= -413.1197 ZZZZ= -74.6081 XXXY= -0.0426 XXXZ= 11.3908 YYYX= -9.4373 YYYZ= -0.4496 ZZZX= 0.5303 ZZZY= 0.0775 XXYY= -459.3441 XXZZ= -360.5272 YYZZ= -92.2200 XXYZ= -2.0037 YYXZ= -0.0012 ZZXY= 2.8352 N-N= 5.782774416898D+02 E-N=-2.446178806228D+03 KE= 5.494116122598D+02 B after Tr= -0.001068 0.022941 0.000366 Rot= 0.999999 -0.001421 -0.000069 0.000433 Ang= -0.17 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 N,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 O,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.50776735 B2=1.39826325 B3=1.38441542 B4=1.39025688 B5=1.38687057 B6=1.39368183 B7=1.08069589 B8=1.0805115 B9=1.47160819 B10=1.22639708 B11=1.22582808 B12=1.08031963 B13=1.08465607 B14=1.42041408 B15=0.96221087 B16=1.09776954 B17=1.09801439 A1=119.03997441 A2=120.90991123 A3=118.63671536 A4=121.66765767 A5=119.28253796 A6=119.37207228 A7=121.39119289 A8=119.07772706 A9=117.72058131 A10=117.79181584 A11=119.67836659 A12=119.22818466 A13=110.1664815 A14=108.91070729 A15=108.97064954 A16=108.86952198 D1=-179.6265346 D2=-0.107065 D3=0.00810455 D4=0.1323877 D5=179.87251994 D6=179.95955562 D7=-179.94833164 D8=-0.04026123 D9=179.96849534 D10=179.91376629 D11=179.85543698 D12=-176.75819256 D13=-176.78625506 D14=-55.16370615 D15=61.76046365 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H7N1O3\ESSELMAN\17-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H7O3N 4-nitrobenzyl alcoh ol C1\\0,1\C,0.0003585865,0.0006628936,0.0001286483\C,0.0004169622,-0. 004414816,1.5078874451\C,1.2229177234,-0.0081470839,2.1865759355\C,1.2 681488776,-0.020602474,3.5701962135\C,0.0703738271,-0.0270935826,4.275 9631716\C,-1.1561618096,-0.0215696215,3.6286689652\C,-1.1856023378,-0. 010590856,2.2397816397\H,-2.1312732667,-0.0056220224,1.7167277114\H,-2 .0663855313,-0.0258207321,4.2108886964\N,0.1071309277,-0.0391778861,5. 7470626025\O,1.206680463,-0.0437827844,6.2902195006\O,-0.962680582,-0. 0441165221,6.3455051066\H,2.2054936687,-0.0237880878,4.1072856744\H,2. 1516651714,-0.0006087005,1.6263526329\O,-1.3307719651,0.0792867942,-0. 4892443025\H,-1.313195656,0.0303874523,-1.4500510922\H,0.5943756844,0. 8532536188,-0.3538921366\H,0.4908753719,-0.9140561829,-0.3580862212\\V ersion=ES64L-G16RevC.01\State=1-A\HF=-551.4541423\RMSD=4.394e-09\RMSF= 1.199e-05\Dipole=0.3700333,-0.0430781,-2.5690292\Quadrupole=1.2922407, -0.6500114,-0.6422293,0.1981675,-2.7231857,0.5162789\PG=C01 [X(C7H7N1O 3)]\\@ The archive entry for this job was punched. THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 1 hours 51 minutes 29.1 seconds. Elapsed time: 0 days 0 hours 7 minutes 3.8 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:56:05 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.chk" -------------------------------- C7H7O3N 4-nitrobenzyl alcohol C1 -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0003585865,0.0006628936,0.0001286483 C,0,0.0004169622,-0.004414816,1.5078874451 C,0,1.2229177234,-0.0081470839,2.1865759355 C,0,1.2681488776,-0.020602474,3.5701962135 C,0,0.0703738271,-0.0270935826,4.2759631716 C,0,-1.1561618096,-0.0215696215,3.6286689652 C,0,-1.1856023378,-0.010590856,2.2397816397 H,0,-2.1312732667,-0.0056220224,1.7167277114 H,0,-2.0663855313,-0.0258207321,4.2108886964 N,0,0.1071309277,-0.0391778861,5.7470626025 O,0,1.206680463,-0.0437827844,6.2902195006 O,0,-0.962680582,-0.0441165221,6.3455051066 H,0,2.2054936687,-0.0237880878,4.1072856744 H,0,2.1516651714,-0.0006087005,1.6263526329 O,0,-1.3307719651,0.0792867942,-0.4892443025 H,0,-1.313195656,0.0303874523,-1.4500510922 H,0,0.5943756844,0.8532536188,-0.3538921366 H,0,0.4908753719,-0.9140561829,-0.3580862212 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4204 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3983 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3937 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3844 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0847 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3903 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0803 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3869 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4716 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.2264 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.2258 calculate D2E/DX2 analytically ! ! R18 R(15,16) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.1665 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 108.9706 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 108.8695 calculate D2E/DX2 analytically ! ! A4 A(15,1,17) 110.6711 calculate D2E/DX2 analytically ! ! A5 A(15,1,18) 110.632 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.4616 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.04 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.677 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.2825 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9099 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 119.8619 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 119.2282 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.6367 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 121.6848 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.6784 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.6677 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.0777 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.2546 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.0376 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.5712 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.3912 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.4654 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3721 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.1625 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 117.7206 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 117.7918 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 124.4876 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 108.9107 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -176.7582 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) 3.4889 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -55.1637 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 125.0834 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 61.7605 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -117.9925 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -176.7863 calculate D2E/DX2 analytically ! ! D8 D(17,1,15,16) 62.6359 calculate D2E/DX2 analytically ! ! D9 D(18,1,15,16) -56.3601 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.6265 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) 0.4112 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 0.1324 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,14) -179.8299 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,6) 179.6941 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,8) -0.3751 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,6) -0.0582 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,8) 179.8725 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,5) -0.1071 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) 179.9893 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,5) 179.8554 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,13) -0.0482 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 0.0081 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,10) -179.9483 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 179.9138 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,10) -0.0427 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 0.0639 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,9) -179.9336 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) -179.9797 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,9) 0.0228 calculate D2E/DX2 analytically ! ! D30 D(4,5,10,11) -0.0403 calculate D2E/DX2 analytically ! ! D31 D(4,5,10,12) 179.9685 calculate D2E/DX2 analytically ! ! D32 D(6,5,10,11) -179.9978 calculate D2E/DX2 analytically ! ! D33 D(6,5,10,12) 0.011 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,2) -0.0379 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,8) -179.9681 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,2) 179.9596 calculate D2E/DX2 analytically ! ! D37 D(9,6,7,8) 0.0293 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 0.000359 0.000663 0.000129 2 6 0 0.000417 -0.004415 1.507887 3 6 0 1.222918 -0.008147 2.186576 4 6 0 1.268149 -0.020602 3.570196 5 6 0 0.070374 -0.027094 4.275963 6 6 0 -1.156162 -0.021570 3.628669 7 6 0 -1.185602 -0.010591 2.239782 8 1 0 -2.131273 -0.005622 1.716728 9 1 0 -2.066386 -0.025821 4.210889 10 7 0 0.107131 -0.039178 5.747063 11 8 0 1.206680 -0.043783 6.290220 12 8 0 -0.962681 -0.044117 6.345505 13 1 0 2.205494 -0.023788 4.107286 14 1 0 2.151665 -0.000609 1.626353 15 8 0 -1.330772 0.079287 -0.489244 16 1 0 -1.313196 0.030387 -1.450051 17 1 0 0.594376 0.853254 -0.353892 18 1 0 0.490875 -0.914056 -0.358086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507767 0.000000 3 C 2.505051 1.398263 0.000000 4 C 3.788552 2.420852 1.384415 0.000000 5 C 4.276498 2.769052 2.386264 1.390257 0.000000 6 C 3.808456 2.415716 2.782055 2.425016 1.386871 7 C 2.534300 1.393682 2.409109 2.791236 2.392443 8 H 2.736897 2.141896 3.386940 3.871904 3.376003 9 H 4.690696 3.402697 3.862340 3.395531 2.137750 10 N 5.748064 4.240661 3.731355 2.467196 1.471608 11 O 6.404876 4.932273 4.103830 2.720816 2.312726 12 O 6.418197 4.932715 4.698385 3.560827 2.313114 13 H 4.661755 3.408755 2.157505 1.080320 2.141775 14 H 2.696799 2.154511 1.084656 2.135305 3.369408 15 O 1.420414 2.401584 3.699863 4.821144 4.968071 16 H 1.956867 3.236694 4.433781 5.645248 5.891079 17 H 1.097770 2.134152 2.755187 4.076281 4.741851 18 H 1.098014 2.133039 2.798547 4.102903 4.736870 6 7 8 9 10 6 C 0.000000 7 C 1.389243 0.000000 8 H 2.146303 1.080696 0.000000 9 H 1.080512 2.158998 2.495087 0.000000 10 N 2.466538 3.738047 4.610334 2.661613 0.000000 11 O 3.559125 4.704271 5.662174 3.877744 1.226397 12 O 2.723810 4.111907 4.774167 2.403141 1.225828 13 H 3.395557 3.871341 4.952034 4.273136 2.663124 14 H 3.866708 3.393192 4.283895 4.946960 4.600202 15 O 4.122847 2.734362 2.348260 4.758511 6.401025 16 H 5.081413 3.692266 3.270938 5.711103 7.336253 17 H 4.437397 3.262161 3.529064 5.356272 6.185102 18 H 4.404938 3.221140 3.464934 5.310751 6.179443 11 12 13 14 15 11 O 0.000000 12 O 2.170065 0.000000 13 H 2.400672 3.879094 0.000000 14 H 4.758835 5.654330 2.481625 0.000000 15 O 7.239816 6.845767 5.800335 4.075476 0.000000 16 H 8.140459 7.803788 6.577849 4.633625 0.962211 17 H 6.732296 6.936254 4.823589 2.660000 2.079312 18 H 6.743124 6.914315 4.865392 2.744195 2.079022 16 17 18 16 H 0.000000 17 H 2.348936 0.000000 18 H 2.310635 1.770343 0.000000 Stoichiometry C7H7NO3 Framework group C1[X(C7H7NO3)] Deg. of freedom 48 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 3.106398 0.477562 0.021530 2 6 0 1.610587 0.288418 0.009857 3 6 0 0.783907 1.416084 -0.000671 4 6 0 -0.594508 1.287364 -0.003836 5 6 0 -1.144472 0.010522 0.001399 6 6 0 -0.348409 -1.125094 0.009809 7 6 0 1.033232 -0.980041 0.014422 8 1 0 1.670806 -1.852605 0.020463 9 1 0 -0.811857 -2.101164 0.012596 10 7 0 -2.608602 -0.137585 -0.003063 11 8 0 -3.285417 0.885115 -0.010537 12 8 0 -3.068132 -1.274013 0.001109 13 1 0 -1.244940 2.149899 -0.011770 14 1 0 1.223248 2.407757 -0.007091 15 8 0 3.759775 -0.781936 -0.044333 16 1 0 4.710149 -0.643720 0.015139 17 1 0 3.393067 1.107846 -0.830328 18 1 0 3.389514 1.012867 0.937462 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4704825 0.5704812 0.4914924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 518 primitive gaussians, 361 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2774416898 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 339 RedAO= T EigKep= 1.49D-06 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262016/Gau-48224.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) = -551.454142280 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 339 NBasis= 339 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 339 NOA= 40 NOB= 40 NVA= 299 NVB= 299 **** Warning!!: The largest alpha MO coefficient is 0.19327847D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=1684366553. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.10D-14 1.75D-09 XBig12= 1.83D+02 9.58D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.10D-14 1.75D-09 XBig12= 1.05D+02 4.05D+00. 54 vectors produced by pass 2 Test12= 2.10D-14 1.75D-09 XBig12= 1.32D+00 2.11D-01. 54 vectors produced by pass 3 Test12= 2.10D-14 1.75D-09 XBig12= 4.46D-03 7.16D-03. 54 vectors produced by pass 4 Test12= 2.10D-14 1.75D-09 XBig12= 9.73D-06 3.41D-04. 52 vectors produced by pass 5 Test12= 2.10D-14 1.75D-09 XBig12= 1.36D-08 1.55D-05. 24 vectors produced by pass 6 Test12= 2.10D-14 1.75D-09 XBig12= 1.86D-11 5.85D-07. 3 vectors produced by pass 7 Test12= 2.10D-14 1.75D-09 XBig12= 2.79D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 57 vectors. Isotropic polarizability for W= 0.000000 105.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16066 -19.16062 -19.15328 -14.55555 -10.25139 Alpha occ. eigenvalues -- -10.24074 -10.21533 -10.20706 -10.20563 -10.20305 Alpha occ. eigenvalues -- -10.19710 -1.23602 -1.06261 -1.05555 -0.90187 Alpha occ. eigenvalues -- -0.82734 -0.78146 -0.74750 -0.67225 -0.64544 Alpha occ. eigenvalues -- -0.59897 -0.57022 -0.55104 -0.54168 -0.52056 Alpha occ. eigenvalues -- -0.50338 -0.48889 -0.47670 -0.47174 -0.45359 Alpha occ. eigenvalues -- -0.41117 -0.39591 -0.38135 -0.36618 -0.32229 Alpha occ. eigenvalues -- -0.31949 -0.31680 -0.30221 -0.28592 -0.27911 Alpha virt. eigenvalues -- -0.10028 -0.04046 -0.01996 -0.01511 0.00115 Alpha virt. eigenvalues -- 0.01318 0.03141 0.03322 0.03508 0.04553 Alpha virt. eigenvalues -- 0.06549 0.07251 0.07648 0.08008 0.08129 Alpha virt. eigenvalues -- 0.10974 0.11424 0.12037 0.12707 0.12853 Alpha virt. eigenvalues -- 0.13295 0.13484 0.14021 0.14458 0.14763 Alpha virt. eigenvalues -- 0.15723 0.17357 0.17479 0.17707 0.18243 Alpha virt. eigenvalues -- 0.18677 0.19368 0.19926 0.20026 0.20320 Alpha virt. eigenvalues -- 0.20570 0.21634 0.22029 0.22871 0.23063 Alpha virt. eigenvalues -- 0.23103 0.23791 0.24004 0.24628 0.25431 Alpha virt. eigenvalues -- 0.27137 0.27978 0.28342 0.28997 0.29277 Alpha virt. eigenvalues -- 0.30929 0.31205 0.31879 0.32091 0.33088 Alpha virt. eigenvalues -- 0.35075 0.36355 0.36616 0.39975 0.41556 Alpha virt. eigenvalues -- 0.42126 0.42585 0.43578 0.45533 0.46353 Alpha virt. eigenvalues -- 0.46986 0.49778 0.49876 0.50241 0.51104 Alpha virt. eigenvalues -- 0.51455 0.51492 0.53989 0.55613 0.55726 Alpha virt. eigenvalues -- 0.56034 0.58706 0.59814 0.60007 0.60852 Alpha virt. eigenvalues -- 0.61222 0.62567 0.63435 0.64316 0.65531 Alpha virt. eigenvalues -- 0.66356 0.67372 0.67931 0.68180 0.69006 Alpha virt. eigenvalues -- 0.70668 0.72797 0.74013 0.76565 0.77997 Alpha virt. eigenvalues -- 0.78650 0.79530 0.80770 0.81186 0.81558 Alpha virt. eigenvalues -- 0.83288 0.84539 0.84858 0.85834 0.90490 Alpha virt. eigenvalues -- 0.91077 0.96065 0.98398 0.98910 0.99538 Alpha virt. eigenvalues -- 1.00221 1.01928 1.02534 1.03653 1.06245 Alpha virt. eigenvalues -- 1.07487 1.08682 1.09871 1.10443 1.13137 Alpha virt. eigenvalues -- 1.13654 1.14315 1.16512 1.17641 1.18120 Alpha virt. eigenvalues -- 1.18832 1.21477 1.21782 1.22853 1.24960 Alpha virt. eigenvalues -- 1.25749 1.27806 1.29635 1.29961 1.30686 Alpha virt. eigenvalues -- 1.31863 1.33482 1.34227 1.35252 1.38292 Alpha virt. eigenvalues -- 1.40849 1.43092 1.49515 1.51089 1.51722 Alpha virt. eigenvalues -- 1.52030 1.52917 1.56142 1.57705 1.59810 Alpha virt. eigenvalues -- 1.60760 1.62933 1.64048 1.65281 1.71403 Alpha virt. eigenvalues -- 1.73288 1.75182 1.75552 1.76367 1.76932 Alpha virt. eigenvalues -- 1.77585 1.79173 1.82957 1.84761 1.89235 Alpha virt. eigenvalues -- 1.90237 1.91278 1.97721 1.98387 2.01971 Alpha virt. eigenvalues -- 2.03905 2.05594 2.11779 2.15893 2.20502 Alpha virt. eigenvalues -- 2.22526 2.23795 2.27520 2.31240 2.35632 Alpha virt. eigenvalues -- 2.37280 2.37494 2.45565 2.48087 2.52629 Alpha virt. eigenvalues -- 2.53823 2.60056 2.62075 2.62665 2.64230 Alpha virt. eigenvalues -- 2.66325 2.69665 2.70740 2.75363 2.76912 Alpha virt. eigenvalues -- 2.78186 2.81547 2.81870 2.85610 2.85908 Alpha virt. eigenvalues -- 2.86908 2.88404 2.95734 3.01738 3.03831 Alpha virt. eigenvalues -- 3.04721 3.08929 3.09207 3.10787 3.12628 Alpha virt. eigenvalues -- 3.16730 3.18578 3.23180 3.27190 3.28082 Alpha virt. eigenvalues -- 3.29951 3.35946 3.37145 3.37809 3.38989 Alpha virt. eigenvalues -- 3.42143 3.44685 3.46300 3.47557 3.48493 Alpha virt. eigenvalues -- 3.53626 3.56504 3.57041 3.58080 3.58634 Alpha virt. eigenvalues -- 3.59511 3.61510 3.62671 3.64786 3.67754 Alpha virt. eigenvalues -- 3.72123 3.76840 3.77417 3.79871 3.83088 Alpha virt. eigenvalues -- 3.84202 3.87448 3.89262 3.93899 3.96988 Alpha virt. eigenvalues -- 3.98746 4.01565 4.06889 4.10628 4.15811 Alpha virt. eigenvalues -- 4.17182 4.30866 4.42313 4.53369 4.64317 Alpha virt. eigenvalues -- 4.64850 4.80470 4.81398 4.81770 4.83234 Alpha virt. eigenvalues -- 4.98977 5.01405 5.02476 5.04284 5.06337 Alpha virt. eigenvalues -- 5.11194 5.28911 5.45595 5.48890 5.52079 Alpha virt. eigenvalues -- 5.85472 5.99651 6.33913 6.72345 6.74165 Alpha virt. eigenvalues -- 6.81524 6.84311 6.85635 6.92285 6.95974 Alpha virt. eigenvalues -- 6.99017 7.00110 7.04690 7.14204 7.17244 Alpha virt. eigenvalues -- 7.26330 7.29596 7.31485 23.64208 23.89559 Alpha virt. eigenvalues -- 24.01925 24.04631 24.11606 24.13928 24.19529 Alpha virt. eigenvalues -- 35.56136 49.94187 49.94809 50.06135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.457707 -0.536584 -0.778450 -0.023460 -0.493800 -0.164533 2 C -0.536584 8.493215 -0.333755 -0.164336 -1.952534 -0.459863 3 C -0.778450 -0.333755 10.391275 -0.019954 -0.189673 -1.398188 4 C -0.023460 -0.164336 -0.019954 9.812763 -0.347318 -1.842716 5 C -0.493800 -1.952534 -0.189673 -0.347318 10.769415 0.110353 6 C -0.164533 -0.459863 -1.398188 -1.842716 0.110353 10.862057 7 C 0.653908 0.428091 -1.770962 -2.007866 -1.536875 -1.581076 8 H -0.016016 -0.089479 0.000040 -0.000072 0.041293 -0.057920 9 H 0.003971 0.030656 -0.008941 0.016420 -0.079939 0.519092 10 N -0.004460 -0.056518 0.068779 -0.090897 0.099562 -0.117830 11 O 0.007489 0.069335 0.073547 0.323334 -0.535411 0.005858 12 O 0.006156 0.060461 -0.005575 0.000194 -0.540781 0.326917 13 H 0.004739 0.033532 -0.079808 0.479637 -0.090146 0.011879 14 H 0.006500 -0.073855 0.376672 -0.028595 0.024583 -0.002231 15 O -0.067595 0.319729 0.224227 -0.001347 0.004032 0.045984 16 H 0.116473 -0.074084 -0.035288 0.003028 -0.005094 -0.011367 17 H 0.446219 -0.100449 0.051862 0.013176 0.003617 -0.007621 18 H 0.413897 -0.022212 -0.064711 -0.004165 0.000612 0.010402 7 8 9 10 11 12 1 C 0.653908 -0.016016 0.003971 -0.004460 0.007489 0.006156 2 C 0.428091 -0.089479 0.030656 -0.056518 0.069335 0.060461 3 C -1.770962 0.000040 -0.008941 0.068779 0.073547 -0.005575 4 C -2.007866 -0.000072 0.016420 -0.090897 0.323334 0.000194 5 C -1.536875 0.041293 -0.079939 0.099562 -0.535411 -0.540781 6 C -1.581076 -0.057920 0.519092 -0.117830 0.005858 0.326917 7 C 12.127866 0.468634 -0.129155 0.063711 0.012618 0.108297 8 H 0.468634 0.532280 -0.004448 -0.000415 0.000016 0.000105 9 H -0.129155 -0.004448 0.518706 -0.011536 0.000633 0.005082 10 N 0.063711 -0.000415 -0.011536 6.308573 0.406279 0.416072 11 O 0.012618 0.000016 0.000633 0.406279 7.834775 -0.053679 12 O 0.108297 0.000105 0.005082 0.416072 -0.053679 7.822195 13 H -0.006804 0.000065 -0.000276 -0.009588 0.003589 0.000454 14 H 0.029307 -0.000340 0.000089 -0.000597 0.000198 0.000051 15 O -0.372774 0.006995 0.000015 0.000070 0.000014 -0.000003 16 H 0.027843 -0.001135 -0.000003 0.000019 0.000000 -0.000000 17 H -0.046979 -0.000409 0.000021 -0.000043 0.000001 0.000001 18 H 0.025162 0.000110 0.000017 -0.000055 -0.000000 0.000002 13 14 15 16 17 18 1 C 0.004739 0.006500 -0.067595 0.116473 0.446219 0.413897 2 C 0.033532 -0.073855 0.319729 -0.074084 -0.100449 -0.022212 3 C -0.079808 0.376672 0.224227 -0.035288 0.051862 -0.064711 4 C 0.479637 -0.028595 -0.001347 0.003028 0.013176 -0.004165 5 C -0.090146 0.024583 0.004032 -0.005094 0.003617 0.000612 6 C 0.011879 -0.002231 0.045984 -0.011367 -0.007621 0.010402 7 C -0.006804 0.029307 -0.372774 0.027843 -0.046979 0.025162 8 H 0.000065 -0.000340 0.006995 -0.001135 -0.000409 0.000110 9 H -0.000276 0.000089 0.000015 -0.000003 0.000021 0.000017 10 N -0.009588 -0.000597 0.000070 0.000019 -0.000043 -0.000055 11 O 0.003589 0.000198 0.000014 0.000000 0.000001 -0.000000 12 O 0.000454 0.000051 -0.000003 -0.000000 0.000001 0.000002 13 H 0.519361 -0.005364 0.000031 -0.000000 -0.000008 -0.000007 14 H -0.005364 0.578003 0.000444 -0.000082 0.002021 0.001798 15 O 0.000031 0.000444 8.104556 0.215481 -0.039598 -0.032887 16 H -0.000000 -0.000082 0.215481 0.516976 -0.006449 -0.010115 17 H -0.000008 0.002021 -0.039598 -0.006449 0.614169 -0.060511 18 H -0.000007 0.001798 -0.032887 -0.010115 -0.060511 0.608332 Mulliken charges: 1 1 C -0.032161 2 C 0.428652 3 C -0.501097 4 C -0.117825 5 C 0.718105 6 C -0.249198 7 C -0.492945 8 H 0.120695 9 H 0.139595 10 N -0.071125 11 O -0.148595 12 O -0.145950 13 H 0.138715 14 H 0.091400 15 O -0.407375 16 H 0.263799 17 H 0.130979 18 H 0.134332 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233149 2 C 0.428652 3 C -0.409697 4 C 0.020890 5 C 0.718105 6 C -0.109603 7 C -0.372250 10 N -0.071125 11 O -0.148595 12 O -0.145950 15 O -0.143576 APT charges: 1 1 C 0.474304 2 C 0.151116 3 C -0.123801 4 C 0.023752 5 C -0.183143 6 C 0.045559 7 C -0.147161 8 H 0.082936 9 H 0.096929 10 N 1.287573 11 O -0.685121 12 O -0.683226 13 H 0.098601 14 H 0.036925 15 O -0.623065 16 H 0.273975 17 H -0.061698 18 H -0.064456 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348151 2 C 0.151116 3 C -0.086876 4 C 0.122353 5 C -0.183143 6 C 0.142488 7 C -0.064225 10 N 1.287573 11 O -0.685121 12 O -0.683226 15 O -0.349090 Electronic spatial extent (au): = 2115.2319 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3585 Y= 1.7530 Z= 0.1769 Tot= 6.5981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7868 YY= -61.4276 ZZ= -64.8916 XY= 3.2284 XZ= 0.6990 YZ= -0.1536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7514 YY= 2.6077 ZZ= -0.8563 XY= 3.2284 XZ= 0.6990 YZ= -0.1536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 141.2517 YYY= 0.5801 ZZZ= -0.0118 XYY= 4.9044 XXY= 12.7437 XXZ= 3.0394 XZZ= -6.3947 YZZ= -0.9780 YYZ= -0.0567 XYZ= -0.5842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1890.3797 YYYY= -413.1197 ZZZZ= -74.6081 XXXY= -0.0426 XXXZ= 11.3908 YYYX= -9.4373 YYYZ= -0.4496 ZZZX= 0.5303 ZZZY= 0.0775 XXYY= -459.3441 XXZZ= -360.5272 YYZZ= -92.2200 XXYZ= -2.0037 YYXZ= -0.0012 ZZXY= 2.8352 N-N= 5.782774416898D+02 E-N=-2.446178805366D+03 KE= 5.494116115017D+02 Exact polarizability: 148.893 2.636 108.189 0.388 -0.156 58.675 Approx polarizability: 212.366 1.745 203.960 0.668 -0.426 91.753 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 --- -4.3206 -2.3193 -0.0008 -0.0003 0.0004 2.6757 Low frequencies --- 23.7724 55.8677 97.5598 Diagonal vibrational polarizability: 19.7535348 15.9361978 1019.5316776 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 -- 23.7541 55.8664 97.5597 Red. masses -- 3.8805 7.5351 3.5510 Frc consts -- 0.0013 0.0139 0.0199 IR Inten -- 19.4554 0.7406 4.6378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.19 0.00 -0.00 0.02 -0.00 -0.00 0.22 2 6 -0.00 0.00 -0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.05 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.21 0.00 -0.00 -0.12 4 6 -0.00 0.00 0.04 0.00 -0.00 -0.19 0.00 -0.00 -0.15 5 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.14 6 6 0.00 0.00 -0.10 -0.00 0.00 0.18 -0.00 -0.00 -0.19 7 6 0.00 0.00 -0.14 -0.00 0.00 0.20 -0.00 -0.00 -0.15 8 1 0.00 0.00 -0.20 -0.00 0.00 0.36 -0.00 -0.00 -0.14 9 1 0.00 0.00 -0.13 -0.00 0.00 0.31 -0.00 -0.00 -0.20 10 7 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.05 11 8 -0.00 -0.00 0.13 -0.00 0.00 0.41 -0.00 0.00 0.14 12 8 0.00 -0.00 -0.04 0.00 -0.00 -0.40 -0.00 0.00 0.15 13 1 -0.00 0.00 0.11 0.00 -0.00 -0.33 0.00 -0.00 -0.15 14 1 -0.00 0.00 0.06 0.00 -0.00 -0.39 0.00 -0.00 -0.10 15 8 0.00 -0.02 0.34 0.00 0.00 -0.02 0.01 0.01 0.06 16 1 0.02 0.04 -0.06 -0.01 -0.01 0.16 -0.01 -0.02 0.49 17 1 -0.02 -0.36 -0.47 0.01 0.04 0.06 0.15 0.19 0.41 18 1 0.01 0.41 -0.43 -0.01 -0.04 0.05 -0.16 -0.21 0.39 4 5 6 A A A Frequencies -- 171.4772 190.1988 272.2900 Red. masses -- 6.8428 1.1207 6.4071 Frc consts -- 0.1185 0.0239 0.2799 IR Inten -- 1.1482 111.4292 3.3081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.01 0.00 0.00 -0.06 -0.06 0.09 -0.05 2 6 -0.01 -0.16 -0.00 -0.00 -0.00 -0.03 -0.04 0.12 0.12 3 6 -0.02 -0.17 -0.00 -0.00 -0.00 0.00 -0.10 0.06 0.09 4 6 0.00 -0.15 0.01 -0.00 -0.00 0.05 -0.06 -0.13 -0.07 5 6 -0.03 -0.14 0.01 -0.00 -0.00 0.04 0.07 -0.18 -0.14 6 6 -0.04 -0.15 0.01 -0.00 -0.00 0.02 0.13 -0.13 -0.06 7 6 -0.01 -0.16 0.00 -0.00 -0.00 -0.01 0.11 0.05 0.08 8 1 -0.02 -0.17 0.00 0.00 0.00 -0.01 0.23 0.15 0.13 9 1 -0.04 -0.15 0.01 -0.00 -0.00 0.01 0.23 -0.18 -0.09 10 7 -0.05 0.05 0.00 -0.00 0.00 0.00 0.09 -0.03 -0.04 11 8 0.12 0.17 -0.00 -0.00 0.00 -0.02 0.29 0.10 0.04 12 8 -0.24 0.13 -0.01 -0.00 0.00 -0.02 -0.12 0.05 0.04 13 1 0.01 -0.15 0.01 -0.00 -0.00 0.07 -0.18 -0.22 -0.09 14 1 -0.01 -0.17 -0.00 -0.00 -0.00 -0.00 -0.20 0.10 0.13 15 8 0.28 0.27 0.01 0.01 0.00 -0.03 -0.29 -0.03 -0.03 16 1 0.25 0.53 -0.05 -0.04 -0.07 0.98 -0.27 -0.24 0.14 17 1 -0.19 0.16 -0.02 -0.00 -0.02 -0.08 -0.10 -0.04 -0.16 18 1 -0.17 0.18 -0.02 0.00 0.03 -0.08 0.13 0.14 -0.14 7 8 9 A A A Frequencies -- 278.0644 341.0118 419.4810 Red. masses -- 4.6035 6.6527 2.9318 Frc consts -- 0.2097 0.4558 0.3040 IR Inten -- 0.6407 0.7685 0.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.10 -0.27 0.02 -0.01 -0.00 -0.00 0.00 2 6 -0.02 0.05 -0.23 -0.17 -0.17 0.00 -0.00 -0.00 -0.02 3 6 -0.04 0.02 -0.18 -0.01 -0.07 0.00 -0.00 0.00 0.21 4 6 -0.02 -0.04 0.14 0.02 0.07 0.00 -0.00 -0.00 -0.20 5 6 0.03 -0.06 0.28 0.07 0.08 -0.00 -0.00 -0.00 -0.00 6 6 0.05 -0.04 0.12 -0.11 -0.04 -0.00 -0.00 0.00 0.22 7 6 0.04 0.02 -0.18 -0.13 -0.18 0.00 -0.00 -0.00 -0.21 8 1 0.08 0.05 -0.27 -0.15 -0.19 0.01 0.00 -0.00 -0.41 9 1 0.08 -0.06 0.16 -0.29 0.05 -0.01 -0.00 0.00 0.50 10 7 0.04 -0.01 0.08 0.20 0.06 -0.00 0.00 -0.00 -0.00 11 8 0.11 0.03 -0.09 0.14 0.02 0.00 0.00 0.00 0.01 12 8 -0.03 0.02 -0.09 0.34 0.00 0.00 0.00 -0.00 -0.01 13 1 -0.07 -0.08 0.19 0.03 0.08 0.00 0.00 -0.00 -0.44 14 1 -0.07 0.04 -0.28 0.17 -0.15 0.00 -0.00 0.00 0.45 15 8 -0.10 -0.01 0.06 -0.14 0.13 0.00 0.00 0.00 -0.00 16 1 -0.08 -0.06 -0.21 -0.15 0.23 0.04 -0.00 -0.00 0.06 17 1 0.24 0.19 0.32 -0.38 0.06 -0.02 0.03 0.01 0.02 18 1 -0.25 -0.19 0.30 -0.35 0.08 -0.02 -0.03 -0.01 0.01 10 11 12 A A A Frequencies -- 475.2512 482.9313 535.8139 Red. masses -- 3.1324 6.1752 6.7839 Frc consts -- 0.4168 0.8485 1.1475 IR Inten -- 8.0484 11.9953 1.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.01 -0.01 -0.18 0.00 0.05 -0.03 0.00 2 6 0.04 -0.03 0.25 -0.12 0.09 0.14 -0.03 0.09 0.00 3 6 0.05 -0.04 -0.04 -0.18 0.14 -0.02 -0.17 0.00 0.00 4 6 0.05 -0.02 -0.11 -0.18 0.07 -0.07 -0.14 -0.23 -0.00 5 6 0.01 0.00 0.23 -0.06 0.01 0.13 -0.03 -0.17 0.00 6 6 0.03 -0.01 -0.10 -0.10 0.04 -0.06 0.05 -0.20 -0.00 7 6 0.04 -0.04 -0.07 -0.14 0.12 -0.03 0.03 0.04 0.00 8 1 0.02 -0.05 -0.37 -0.09 0.15 -0.19 0.16 0.13 -0.00 9 1 0.02 -0.01 -0.40 -0.10 0.04 -0.24 0.23 -0.28 -0.01 10 7 -0.03 0.02 0.09 0.09 -0.08 0.05 0.00 0.23 0.00 11 8 -0.07 -0.01 -0.04 0.25 0.02 -0.02 -0.24 0.12 -0.00 12 8 -0.01 0.02 -0.04 0.02 -0.06 -0.02 0.32 0.14 -0.00 13 1 0.08 -0.00 -0.45 -0.25 0.01 -0.26 -0.31 -0.35 -0.01 14 1 0.07 -0.05 -0.35 -0.23 0.16 -0.20 -0.36 0.09 -0.01 15 8 -0.08 0.03 -0.02 0.27 -0.12 -0.01 0.09 -0.06 -0.00 16 1 -0.07 -0.07 0.03 0.23 0.21 0.00 0.08 -0.00 -0.01 17 1 -0.20 -0.06 -0.15 -0.11 -0.23 -0.07 0.09 -0.05 0.00 18 1 0.22 0.18 -0.13 0.12 -0.11 -0.08 0.09 -0.06 0.00 13 14 15 A A A Frequencies -- 642.6258 649.0083 694.7804 Red. masses -- 5.6189 6.0949 3.7148 Frc consts -- 1.3671 1.5126 1.0565 IR Inten -- 2.0022 0.8821 1.9285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.14 -0.01 -0.21 -0.14 -0.01 -0.01 -0.01 0.05 2 6 -0.12 0.09 -0.00 -0.11 -0.07 -0.00 -0.01 0.00 0.23 3 6 0.21 0.30 0.01 -0.15 -0.01 0.01 0.00 0.01 -0.17 4 6 0.25 -0.03 -0.01 -0.15 0.20 -0.01 -0.00 0.01 0.18 5 6 0.16 -0.08 0.01 0.14 0.07 0.01 0.01 -0.00 -0.16 6 6 -0.02 -0.21 -0.01 0.31 0.09 -0.01 0.00 -0.00 0.18 7 6 -0.08 0.08 0.01 0.32 -0.16 0.01 0.00 -0.00 -0.18 8 1 0.15 0.25 0.00 0.42 -0.09 0.01 0.01 0.00 -0.45 9 1 0.02 -0.24 -0.03 0.19 0.14 -0.02 0.00 -0.00 0.31 10 7 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.00 -0.17 11 8 -0.10 -0.07 -0.00 -0.10 -0.04 -0.00 -0.00 -0.00 0.05 12 8 -0.08 0.04 -0.00 -0.08 0.08 -0.00 -0.00 0.00 0.05 13 1 0.06 -0.17 -0.03 -0.20 0.16 -0.03 -0.01 0.00 0.27 14 1 0.24 0.29 0.00 0.03 -0.09 0.00 0.01 0.00 -0.49 15 8 0.05 0.00 -0.00 0.07 -0.05 -0.00 0.00 -0.00 -0.01 16 1 -0.00 0.34 0.02 0.02 0.29 0.02 0.00 0.01 0.00 17 1 -0.25 -0.10 0.01 -0.23 -0.12 0.01 -0.23 -0.11 -0.11 18 1 -0.26 -0.11 -0.01 -0.25 -0.13 -0.00 0.23 0.11 -0.10 16 17 18 A A A Frequencies -- 757.6274 797.2565 847.2991 Red. masses -- 3.2742 5.0218 1.3806 Frc consts -- 1.1073 1.8806 0.5840 IR Inten -- 41.5027 15.0862 6.5561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.04 0.23 0.14 0.01 -0.00 -0.00 0.02 2 6 -0.00 0.00 0.09 -0.06 -0.01 -0.01 -0.00 -0.00 0.02 3 6 -0.00 0.01 -0.09 -0.07 0.12 -0.00 0.00 -0.00 -0.10 4 6 -0.00 0.01 -0.02 -0.11 0.18 -0.00 0.00 -0.00 -0.09 5 6 0.01 -0.00 -0.16 0.17 0.03 0.01 -0.00 0.00 0.07 6 6 -0.00 -0.01 -0.02 -0.11 -0.21 -0.00 0.00 0.00 0.04 7 6 -0.00 -0.00 -0.07 -0.06 -0.20 0.00 0.00 0.00 0.03 8 1 0.00 0.00 0.27 0.00 -0.16 0.01 0.00 0.00 -0.19 9 1 -0.01 -0.00 0.51 -0.42 -0.08 -0.02 0.01 -0.00 -0.31 10 7 0.00 0.00 0.33 0.14 0.01 -0.01 -0.00 -0.00 -0.07 11 8 -0.00 -0.00 -0.10 -0.04 -0.16 0.00 0.00 0.00 0.02 12 8 -0.00 0.00 -0.10 -0.08 0.14 0.00 0.00 -0.00 0.02 13 1 -0.01 0.00 0.54 -0.32 0.03 -0.00 -0.00 0.00 0.57 14 1 0.00 0.01 0.32 0.04 0.08 0.02 -0.00 0.01 0.71 15 8 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 16 1 0.00 -0.00 -0.00 0.06 -0.38 -0.03 -0.00 0.00 0.00 17 1 -0.16 -0.10 -0.09 0.30 0.09 -0.01 -0.07 -0.05 -0.04 18 1 0.17 0.11 -0.08 0.29 0.09 0.01 0.06 0.05 -0.03 19 20 21 A A A Frequencies -- 863.0396 872.4422 982.1457 Red. masses -- 1.5565 9.5211 1.3278 Frc consts -- 0.6831 4.2698 0.7546 IR Inten -- 20.7274 26.8455 0.8059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 0.08 0.07 0.00 0.00 0.00 -0.03 2 6 -0.00 -0.00 0.02 -0.07 -0.01 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.06 0.25 0.00 -0.00 0.00 0.09 4 6 0.00 0.00 -0.01 -0.02 0.21 0.00 0.00 -0.00 -0.12 5 6 -0.00 0.00 0.12 0.00 0.00 -0.01 -0.00 0.00 0.04 6 6 0.00 -0.00 -0.10 0.00 -0.22 0.01 -0.00 -0.00 -0.04 7 6 0.00 -0.00 -0.09 0.11 -0.25 0.01 -0.00 -0.00 0.02 8 1 0.00 0.01 0.72 0.29 -0.14 -0.04 -0.00 -0.00 -0.14 9 1 0.00 0.00 0.57 -0.12 -0.17 -0.04 -0.00 0.00 0.29 10 7 -0.00 -0.00 -0.10 -0.35 -0.04 0.01 0.00 -0.00 -0.03 11 8 0.00 0.01 0.03 0.03 0.37 -0.00 0.00 -0.00 0.00 12 8 0.00 -0.00 0.03 0.11 -0.36 0.00 -0.00 0.00 0.01 13 1 0.00 0.00 -0.04 -0.11 0.16 -0.02 -0.00 0.00 0.73 14 1 0.00 0.00 0.18 0.27 0.17 -0.03 0.00 -0.00 -0.56 15 8 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 16 1 0.00 -0.00 -0.00 0.03 -0.17 -0.01 -0.00 0.00 -0.00 17 1 -0.14 -0.10 -0.08 0.14 0.04 -0.00 0.07 0.07 0.05 18 1 0.14 0.11 -0.07 0.12 0.03 0.01 -0.07 -0.08 0.04 22 23 24 A A A Frequencies -- 997.0933 1035.0081 1038.4293 Red. masses -- 1.3608 2.7557 1.7917 Frc consts -- 0.7971 1.7393 1.1383 IR Inten -- 0.0249 8.1739 0.4851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.00 0.02 -0.01 -0.00 -0.01 0.19 2 6 0.00 0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.01 -0.15 3 6 0.00 0.00 -0.06 0.01 0.19 -0.00 0.00 0.01 0.04 4 6 0.00 -0.00 0.04 0.05 -0.19 0.00 0.00 -0.01 -0.00 5 6 -0.00 0.00 0.02 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.12 0.00 0.20 0.00 0.00 0.01 -0.02 7 6 -0.00 -0.00 0.11 0.05 -0.19 -0.00 0.00 0.00 0.07 8 1 -0.00 -0.01 -0.62 -0.20 -0.38 0.02 -0.00 -0.00 -0.35 9 1 -0.01 0.00 0.66 -0.34 0.36 -0.01 0.00 0.01 0.09 10 7 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 11 8 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 12 8 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 -0.20 -0.23 -0.41 0.00 -0.01 -0.02 -0.00 14 1 -0.00 0.00 0.28 -0.29 0.33 0.00 -0.00 0.01 -0.17 15 8 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 16 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.05 0.00 17 1 0.09 0.09 0.05 0.03 0.03 0.01 -0.36 -0.44 -0.26 18 1 -0.08 -0.09 0.05 -0.00 -0.00 0.01 0.34 0.48 -0.20 25 26 27 A A A Frequencies -- 1068.1989 1120.9931 1132.1683 Red. masses -- 6.4402 3.2268 1.3455 Frc consts -- 4.3297 2.3891 1.0161 IR Inten -- 86.9744 42.3579 3.4911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.47 0.02 0.02 -0.01 -0.00 -0.01 0.05 -0.00 2 6 -0.14 0.04 0.00 -0.02 -0.01 0.00 -0.01 -0.04 0.00 3 6 -0.02 -0.09 0.00 -0.04 -0.11 0.00 0.07 0.04 -0.00 4 6 0.11 -0.05 0.00 -0.01 -0.05 0.00 -0.06 0.03 -0.00 5 6 0.03 0.03 -0.00 0.36 0.03 0.00 -0.04 -0.03 0.00 6 6 -0.01 0.02 -0.00 0.03 0.07 -0.00 0.07 0.03 0.00 7 6 -0.00 0.01 0.00 -0.11 0.11 -0.00 -0.07 0.00 -0.00 8 1 0.20 0.16 -0.01 -0.21 0.05 -0.00 -0.37 -0.21 0.00 9 1 -0.12 0.07 0.00 -0.34 0.26 -0.00 0.58 -0.20 0.00 10 7 -0.01 0.00 -0.00 -0.06 -0.01 -0.00 0.01 -0.00 0.00 11 8 0.00 -0.00 0.00 -0.04 0.08 -0.00 0.00 -0.00 0.00 12 8 -0.01 -0.01 0.00 -0.02 -0.08 0.00 0.00 0.02 -0.00 13 1 0.37 0.13 0.00 -0.56 -0.48 0.00 -0.38 -0.20 0.00 14 1 0.02 -0.12 -0.00 0.06 -0.16 0.00 0.43 -0.11 0.00 15 8 0.15 -0.34 -0.02 -0.00 0.01 0.00 0.01 -0.02 -0.00 16 1 0.15 -0.17 -0.01 0.01 -0.04 -0.00 0.03 -0.12 -0.01 17 1 -0.11 0.34 -0.01 0.02 -0.00 0.00 -0.05 0.07 0.00 18 1 -0.14 0.32 0.05 0.01 -0.02 0.00 -0.07 0.05 0.01 28 29 30 A A A Frequencies -- 1189.7984 1202.9687 1233.0340 Red. masses -- 1.5534 1.3300 1.7068 Frc consts -- 1.2956 1.1340 1.5289 IR Inten -- 70.3859 15.7538 18.0136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.01 -0.02 0.02 0.00 -0.07 -0.00 -0.00 2 6 0.16 0.04 -0.01 0.04 0.01 -0.00 0.19 -0.07 0.01 3 6 0.01 -0.01 0.00 0.08 -0.01 0.00 0.00 0.03 -0.00 4 6 -0.03 0.04 -0.00 -0.06 -0.01 -0.00 -0.03 0.06 -0.00 5 6 0.04 0.01 0.00 -0.07 -0.01 -0.00 0.01 -0.03 0.00 6 6 -0.02 -0.05 0.00 -0.06 -0.00 -0.00 -0.07 -0.03 -0.00 7 6 -0.01 -0.02 0.00 0.07 0.02 0.00 0.05 0.05 -0.00 8 1 -0.38 -0.30 -0.01 0.38 0.24 -0.00 -0.02 -0.00 0.01 9 1 0.00 -0.07 0.00 -0.40 0.15 -0.00 -0.15 -0.00 0.00 10 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 11 8 -0.00 0.01 -0.00 0.02 -0.02 0.00 -0.01 0.01 -0.00 12 8 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 13 1 -0.04 0.04 -0.00 -0.41 -0.26 -0.00 -0.21 -0.07 0.00 14 1 -0.22 0.10 -0.00 0.50 -0.20 0.00 -0.29 0.17 0.00 15 8 -0.02 -0.07 -0.01 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 16 1 -0.14 0.77 0.06 -0.05 0.25 0.02 0.09 -0.51 -0.04 17 1 0.08 -0.03 0.00 0.04 -0.02 -0.00 -0.42 0.16 0.00 18 1 0.16 -0.04 -0.02 0.06 -0.03 0.00 -0.50 0.19 0.01 31 32 33 A A A Frequencies -- 1266.3795 1334.5393 1353.3300 Red. masses -- 1.0684 1.3472 5.6137 Frc consts -- 1.0095 1.4137 6.0577 IR Inten -- 0.3294 1.7784 9.3108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 0.02 0.02 0.00 -0.07 -0.04 -0.00 2 6 -0.00 0.01 0.04 -0.01 -0.11 0.00 0.05 0.28 -0.00 3 6 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.24 -0.14 0.00 4 6 -0.00 -0.00 0.00 0.07 0.03 0.00 -0.17 -0.11 -0.00 5 6 0.00 0.00 0.00 -0.00 0.08 -0.00 -0.05 0.33 -0.00 6 6 0.00 -0.00 -0.00 -0.07 0.02 -0.00 0.16 -0.12 0.00 7 6 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 -0.17 -0.17 -0.00 8 1 -0.02 -0.02 0.03 0.41 0.29 -0.00 0.28 0.15 0.00 9 1 -0.01 0.00 0.01 0.46 -0.22 0.00 0.02 -0.06 0.00 10 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.03 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 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 0.00 0.01 -0.34 -0.28 0.00 -0.15 -0.09 -0.00 14 1 0.02 -0.01 0.01 -0.42 0.17 -0.00 -0.45 0.17 -0.00 15 8 -0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.03 0.03 0.00 16 1 -0.01 0.04 -0.01 -0.04 0.21 0.01 0.09 -0.40 -0.03 17 1 0.59 -0.42 -0.06 0.11 -0.03 -0.01 -0.18 0.02 0.01 18 1 -0.55 0.40 -0.02 0.06 -0.01 0.01 -0.12 -0.01 -0.02 34 35 36 A A A Frequencies -- 1366.3214 1432.8384 1457.8641 Red. masses -- 13.3852 2.1676 1.8408 Frc consts -- 14.7225 2.6219 2.3051 IR Inten -- 372.7053 8.6891 7.2941 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.14 0.02 0.00 -0.16 0.04 -0.00 2 6 -0.00 -0.02 -0.00 -0.02 -0.12 0.00 0.04 -0.10 0.00 3 6 -0.03 0.01 -0.00 0.09 0.05 -0.00 0.08 0.02 0.00 4 6 0.04 0.01 0.00 -0.11 -0.01 -0.00 -0.07 0.03 -0.00 5 6 -0.15 -0.03 -0.00 0.01 -0.08 0.00 0.01 -0.10 0.00 6 6 0.01 0.01 0.00 0.13 0.04 0.00 0.06 0.03 0.00 7 6 0.00 0.00 0.00 -0.13 0.00 -0.00 -0.07 0.02 -0.00 8 1 0.09 0.07 -0.00 0.25 0.30 -0.00 0.11 0.17 0.00 9 1 -0.10 0.07 -0.00 -0.17 0.19 -0.00 -0.13 0.12 -0.00 10 7 0.70 0.06 0.00 -0.01 -0.02 0.00 0.01 -0.03 0.00 11 8 -0.30 0.32 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 12 8 -0.23 -0.36 0.00 0.01 0.02 -0.00 0.01 0.02 -0.00 13 1 -0.10 -0.10 0.00 0.21 0.24 -0.00 0.05 0.13 -0.00 14 1 0.15 -0.07 0.00 -0.16 0.18 -0.00 -0.22 0.16 -0.00 15 8 -0.01 -0.02 -0.00 -0.03 -0.05 -0.00 0.02 0.03 0.00 16 1 -0.03 0.16 0.01 -0.10 0.45 0.03 0.06 -0.30 -0.02 17 1 -0.02 0.04 0.01 -0.35 0.13 -0.08 0.55 -0.17 0.09 18 1 -0.01 0.04 -0.00 -0.37 0.14 0.09 0.53 -0.17 -0.10 37 38 39 A A A Frequencies -- 1501.6229 1531.2089 1561.5919 Red. masses -- 1.0842 2.3429 11.8571 Frc consts -- 1.4403 3.2365 17.0358 IR Inten -- 12.0648 8.9522 253.8415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.00 -0.04 0.01 0.00 -0.02 0.03 -0.00 2 6 0.00 0.00 -0.00 0.14 0.01 0.00 0.01 -0.25 0.00 3 6 -0.01 0.01 -0.00 -0.07 0.09 -0.00 -0.04 0.12 -0.00 4 6 -0.00 -0.01 -0.00 -0.11 -0.13 0.00 -0.07 -0.09 0.00 5 6 0.01 0.00 0.00 0.14 0.03 0.00 -0.03 0.09 -0.00 6 6 -0.00 0.01 -0.00 -0.13 0.09 -0.00 0.12 -0.10 0.00 7 6 -0.01 -0.01 0.00 -0.04 -0.09 0.00 0.02 0.14 -0.00 8 1 0.06 0.04 -0.00 0.37 0.19 0.00 -0.17 0.02 -0.00 9 1 0.03 -0.01 -0.00 0.44 -0.16 0.00 -0.21 0.07 -0.00 10 7 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.07 0.69 -0.00 11 8 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.17 -0.27 0.00 12 8 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.11 -0.30 0.00 13 1 0.03 0.01 0.00 0.41 0.24 -0.00 0.11 0.05 0.00 14 1 0.05 -0.02 0.00 0.46 -0.13 0.00 0.10 0.06 -0.00 15 8 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 16 1 -0.01 0.05 0.00 0.01 -0.05 -0.00 -0.01 0.03 0.00 17 1 0.14 0.52 0.45 -0.03 -0.09 -0.07 0.18 -0.01 0.03 18 1 0.14 0.57 -0.39 -0.03 -0.10 0.06 0.16 -0.01 -0.03 40 41 42 A A A Frequencies -- 1639.2738 1641.7626 2978.2548 Red. masses -- 7.3631 5.5970 1.0551 Frc consts -- 11.6577 8.8884 5.5139 IR Inten -- 33.5187 27.1216 34.5441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.00 0.04 -0.01 -0.00 -0.03 -0.06 -0.01 2 6 -0.05 -0.30 0.00 -0.23 0.04 -0.00 -0.00 0.00 -0.00 3 6 -0.01 0.15 -0.00 0.33 -0.09 0.00 0.00 0.00 0.00 4 6 -0.13 -0.25 0.00 -0.24 -0.03 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 0.42 -0.00 0.13 -0.09 0.00 0.00 0.00 -0.00 6 6 0.03 -0.21 0.00 -0.28 0.09 -0.00 0.00 -0.00 -0.00 7 6 0.16 0.23 -0.00 0.25 0.07 0.00 0.00 0.00 0.00 8 1 -0.40 -0.16 -0.00 -0.21 -0.28 0.00 -0.00 0.00 -0.00 9 1 -0.21 -0.13 -0.00 0.28 -0.17 0.00 -0.00 -0.00 0.00 10 7 0.03 -0.22 0.00 0.03 0.06 -0.00 -0.00 0.00 0.00 11 8 -0.03 0.08 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 12 8 0.01 0.07 -0.00 -0.01 -0.04 0.00 0.00 0.00 -0.00 13 1 0.32 0.05 0.00 0.11 0.25 -0.00 -0.00 0.00 -0.00 14 1 0.19 0.07 0.00 -0.44 0.26 -0.00 -0.01 -0.01 0.00 15 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.01 0.05 0.00 -0.00 0.03 0.00 0.00 -0.01 0.00 17 1 0.15 0.02 0.04 -0.01 0.08 0.05 0.17 0.36 -0.54 18 1 0.13 0.02 -0.04 -0.01 0.08 -0.04 0.19 0.34 0.63 43 44 45 A A A Frequencies -- 3001.4509 3161.6260 3209.6732 Red. masses -- 1.1060 1.0899 1.0887 Frc consts -- 5.8706 6.4188 6.6083 IR Inten -- 24.2509 8.5935 1.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.03 -0.08 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.06 0.00 8 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.49 0.68 -0.00 9 1 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.22 -0.48 0.00 10 7 -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 0.06 -0.09 0.00 -0.02 0.03 -0.00 14 1 0.00 0.00 -0.00 0.40 0.91 -0.01 0.01 0.02 -0.00 15 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.21 -0.42 0.57 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 1 0.19 0.32 0.55 0.00 0.00 0.01 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 3221.2703 3222.4711 3849.6070 Red. masses -- 1.0922 1.0939 1.0668 Frc consts -- 6.6774 6.6925 9.3148 IR Inten -- 1.6840 1.0605 61.8825 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 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.05 -0.07 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.01 -0.02 0.00 -0.03 -0.07 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 0.00 0.03 -0.04 0.00 0.00 -0.00 0.00 8 1 -0.04 0.06 -0.00 -0.31 0.42 -0.00 -0.00 0.00 -0.00 9 1 0.08 0.18 -0.00 0.35 0.74 -0.00 0.00 -0.00 0.00 10 7 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 -0.58 0.78 -0.01 0.12 -0.16 0.00 0.00 -0.00 -0.00 14 1 0.04 0.09 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 15 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.01 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.99 0.13 0.06 17 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 ------------------- - 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 7 and mass 14.00307 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 153.04259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 520.026014 3163.541919 3671.961348 X 0.999991 0.004282 0.000528 Y -0.004281 0.999991 -0.000580 Z -0.000531 0.000578 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) 0.16656 0.02738 0.02359 Rotational constants (GHZ): 3.47048 0.57048 0.49149 Zero-point vibrational energy 354086.9 (Joules/Mol) 84.62879 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.18 80.38 140.37 246.72 273.65 (Kelvin) 391.76 400.07 490.64 603.54 683.78 694.83 770.92 924.60 933.78 999.63 1090.06 1147.07 1219.07 1241.72 1255.25 1413.09 1434.59 1489.15 1494.07 1536.90 1612.86 1628.94 1711.85 1730.80 1774.06 1822.04 1920.10 1947.14 1965.83 2061.53 2097.54 2160.50 2203.07 2246.78 2358.55 2362.13 4285.04 4318.42 4548.87 4618.00 4634.69 4636.42 5538.73 Zero-point correction= 0.134865 (Hartree/Particle) Thermal correction to Energy= 0.144658 Thermal correction to Enthalpy= 0.145602 Thermal correction to Gibbs Free Energy= 0.097959 Sum of electronic and zero-point Energies= -551.319278 Sum of electronic and thermal Energies= -551.309484 Sum of electronic and thermal Enthalpies= -551.308540 Sum of electronic and thermal Free Energies= -551.356184 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.774 35.478 100.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.986 Rotational 0.889 2.981 30.181 Vibrational 88.997 29.516 29.108 Vibration 1 0.593 1.985 6.293 Vibration 2 0.596 1.975 4.598 Vibration 3 0.603 1.951 3.502 Vibration 4 0.626 1.878 2.419 Vibration 5 0.634 1.853 2.226 Vibration 6 0.675 1.724 1.582 Vibration 7 0.679 1.714 1.546 Vibration 8 0.721 1.594 1.207 Vibration 9 0.782 1.428 0.894 Vibration 10 0.832 1.305 0.723 Vibration 11 0.839 1.288 0.702 Vibration 12 0.891 1.171 0.574 Q Log10(Q) Ln(Q) Total Bot 0.875287D-45 -45.057850 -103.749533 Total V=0 0.945129D+17 16.975491 39.087512 Vib (Bot) 0.133685D-58 -58.873916 -135.562201 Vib (Bot) 1 0.871898D+01 0.940466 2.165503 Vib (Bot) 2 0.369808D+01 0.567977 1.307814 Vib (Bot) 3 0.210459D+01 0.323167 0.744120 Vib (Bot) 4 0.117466D+01 0.069914 0.160983 Vib (Bot) 5 0.105219D+01 0.022095 0.050876 Vib (Bot) 6 0.708931D+00 -0.149396 -0.343997 Vib (Bot) 7 0.692132D+00 -0.159811 -0.367978 Vib (Bot) 8 0.544163D+00 -0.264271 -0.608507 Vib (Bot) 9 0.418753D+00 -0.378043 -0.870475 Vib (Bot) 10 0.353341D+00 -0.451805 -1.040320 Vib (Bot) 11 0.345443D+00 -0.461623 -1.062927 Vib (Bot) 12 0.296859D+00 -0.527450 -1.214498 Vib (V=0) 0.144353D+04 3.159425 7.274844 Vib (V=0) 1 0.923331D+01 0.965357 2.222817 Vib (V=0) 2 0.423173D+01 0.626518 1.442611 Vib (V=0) 3 0.266317D+01 0.425399 0.979516 Vib (V=0) 4 0.177665D+01 0.249602 0.574730 Vib (V=0) 5 0.166495D+01 0.221401 0.509795 Vib (V=0) 6 0.136752D+01 0.135932 0.312996 Vib (V=0) 7 0.135384D+01 0.131568 0.302947 Vib (V=0) 8 0.123899D+01 0.093069 0.214300 Vib (V=0) 9 0.115219D+01 0.061525 0.141666 Vib (V=0) 10 0.111225D+01 0.046202 0.106385 Vib (V=0) 11 0.110773D+01 0.044432 0.102309 Vib (V=0) 12 0.108149D+01 0.034021 0.078335 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.744170D+08 7.871672 18.125195 Rotational 0.879820D+06 5.944394 13.687473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059499 0.000003758 -0.000028021 2 6 0.000007839 -0.000001535 0.000009074 3 6 -0.000003730 0.000001342 -0.000006521 4 6 -0.000002984 -0.000001955 0.000002826 5 6 0.000005263 -0.000002219 0.000005401 6 6 -0.000004549 0.000001588 -0.000006422 7 6 -0.000001091 -0.000000784 0.000004912 8 1 -0.000001518 0.000001042 -0.000001760 9 1 0.000000054 -0.000000831 0.000000677 10 7 0.000001048 0.000008055 0.000011763 11 8 -0.000005698 -0.000001265 -0.000008926 12 8 0.000003464 -0.000004419 -0.000008225 13 1 0.000000635 0.000000773 -0.000000355 14 1 0.000001069 -0.000000020 0.000000424 15 8 0.000033345 -0.000002380 0.000032304 16 1 0.000002682 0.000000007 -0.000008669 17 1 0.000012882 0.000006126 -0.000000078 18 1 0.000010788 -0.000007283 0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059499 RMS 0.000011990 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041796 RMS 0.000005913 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 --- 0.00015 0.00161 0.00284 0.01658 0.01739 Eigenvalues --- 0.01786 0.01932 0.02072 0.02299 0.02533 Eigenvalues --- 0.02764 0.02864 0.06082 0.07261 0.10441 Eigenvalues --- 0.10866 0.11143 0.11738 0.11826 0.12558 Eigenvalues --- 0.13841 0.16010 0.17267 0.18039 0.19580 Eigenvalues --- 0.19827 0.22515 0.24092 0.24944 0.28098 Eigenvalues --- 0.31231 0.31573 0.32663 0.33921 0.35305 Eigenvalues --- 0.36259 0.36784 0.37474 0.37990 0.39996 Eigenvalues --- 0.41626 0.44218 0.46220 0.46411 0.51115 Eigenvalues --- 0.53333 0.56245 0.75247 Angle between quadratic step and forces= 82.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039766 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 0.00000 0.00000 0.00004 0.00004 2.84930 R2 2.68419 -0.00004 0.00000 -0.00016 -0.00016 2.68403 R3 2.07448 0.00001 0.00000 0.00004 0.00004 2.07452 R4 2.07495 0.00001 0.00000 0.00005 0.00005 2.07499 R5 2.64233 -0.00001 0.00000 -0.00002 -0.00002 2.64231 R6 2.63368 0.00000 0.00000 0.00001 0.00001 2.63369 R7 2.61617 0.00000 0.00000 0.00001 0.00001 2.61618 R8 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R9 2.62720 -0.00000 0.00000 -0.00001 -0.00001 2.62720 R10 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R11 2.62081 0.00000 0.00000 0.00002 0.00002 2.62082 R12 2.78094 -0.00001 0.00000 -0.00001 -0.00001 2.78093 R13 2.62529 -0.00000 0.00000 -0.00002 -0.00002 2.62527 R14 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R15 2.04222 0.00000 0.00000 0.00001 0.00001 2.04223 R16 2.31755 -0.00001 0.00000 -0.00001 -0.00001 2.31754 R17 2.31648 -0.00001 0.00000 -0.00001 -0.00001 2.31647 R18 1.81832 0.00001 0.00000 0.00002 0.00002 1.81833 A1 1.92277 -0.00001 0.00000 -0.00002 -0.00002 1.92275 A2 1.90190 -0.00000 0.00000 -0.00004 -0.00004 1.90186 A3 1.90013 -0.00000 0.00000 -0.00008 -0.00008 1.90005 A4 1.93157 0.00001 0.00000 0.00011 0.00011 1.93168 A5 1.93089 0.00001 0.00000 0.00008 0.00008 1.93097 A6 1.87556 -0.00000 0.00000 -0.00006 -0.00006 1.87549 A7 2.07764 0.00000 0.00000 0.00002 0.00002 2.07766 A8 2.12366 -0.00000 0.00000 -0.00003 -0.00003 2.12363 A9 2.08187 0.00000 0.00000 0.00001 0.00001 2.08188 A10 2.11028 -0.00000 0.00000 -0.00001 -0.00001 2.11027 A11 2.09198 0.00000 0.00000 0.00001 0.00001 2.09200 A12 2.08092 0.00000 0.00000 -0.00000 -0.00000 2.08092 A13 2.07060 0.00000 0.00000 0.00001 0.00001 2.07061 A14 2.12380 -0.00000 0.00000 -0.00001 -0.00001 2.12379 A15 2.08878 0.00000 0.00000 0.00001 0.00001 2.08879 A16 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A17 2.07830 0.00000 0.00000 0.00000 0.00000 2.07830 A18 2.08139 -0.00000 0.00000 -0.00000 -0.00000 2.08138 A19 2.07760 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A20 2.08691 -0.00000 0.00000 -0.00001 -0.00001 2.08690 A21 2.11868 0.00000 0.00000 0.00001 0.00001 2.11869 A22 2.10252 -0.00000 0.00000 0.00000 0.00000 2.10252 A23 2.08344 -0.00000 0.00000 -0.00001 -0.00001 2.08343 A24 2.09723 0.00000 0.00000 0.00001 0.00001 2.09724 A25 2.05461 -0.00000 0.00000 -0.00001 -0.00001 2.05460 A26 2.05586 -0.00000 0.00000 -0.00001 -0.00001 2.05584 A27 2.17272 0.00001 0.00000 0.00002 0.00002 2.17274 A28 1.90085 -0.00000 0.00000 0.00002 0.00002 1.90087 D1 -3.08501 0.00000 0.00000 0.00078 0.00078 -3.08423 D2 0.06089 -0.00000 0.00000 0.00084 0.00084 0.06174 D3 -0.96279 0.00000 0.00000 0.00088 0.00088 -0.96191 D4 2.18312 0.00000 0.00000 0.00094 0.00094 2.18406 D5 1.07792 -0.00000 0.00000 0.00074 0.00074 1.07866 D6 -2.05936 -0.00000 0.00000 0.00080 0.00080 -2.05856 D7 -3.08550 0.00000 0.00000 0.00024 0.00024 -3.08526 D8 1.09320 0.00000 0.00000 0.00022 0.00022 1.09342 D9 -0.98367 -0.00000 0.00000 0.00018 0.00018 -0.98349 D10 -3.13507 0.00000 0.00000 0.00009 0.00009 -3.13499 D11 0.00718 -0.00000 0.00000 0.00010 0.00010 0.00727 D12 0.00231 0.00000 0.00000 0.00003 0.00003 0.00234 D13 -3.13862 0.00000 0.00000 0.00004 0.00004 -3.13859 D14 3.13625 -0.00000 0.00000 -0.00011 -0.00011 3.13614 D15 -0.00655 -0.00000 0.00000 -0.00014 -0.00014 -0.00669 D16 -0.00102 -0.00000 0.00000 -0.00005 -0.00005 -0.00107 D17 3.13937 -0.00000 0.00000 -0.00008 -0.00008 3.13929 D18 -0.00187 0.00000 0.00000 0.00001 0.00001 -0.00186 D19 3.14141 0.00000 0.00000 0.00004 0.00004 3.14145 D20 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D21 -0.00084 0.00000 0.00000 0.00003 0.00003 -0.00081 D22 0.00014 -0.00000 0.00000 -0.00003 -0.00003 0.00011 D23 -3.14069 -0.00000 0.00000 -0.00001 -0.00001 -3.14070 D24 3.14009 -0.00000 0.00000 -0.00005 -0.00005 3.14003 D25 -0.00074 -0.00000 0.00000 -0.00004 -0.00004 -0.00078 D26 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D27 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D28 -3.14124 -0.00000 0.00000 -0.00001 -0.00001 -3.14125 D29 0.00040 -0.00000 0.00000 -0.00002 -0.00002 0.00038 D30 -0.00070 -0.00000 0.00000 0.00052 0.00052 -0.00018 D31 3.14104 0.00000 0.00000 0.00057 0.00057 -3.14157 D32 -3.14155 -0.00000 0.00000 0.00054 0.00054 -3.14102 D33 0.00019 0.00000 0.00000 0.00059 0.00059 0.00078 D34 -0.00066 0.00000 0.00000 0.00003 0.00003 -0.00063 D35 -3.14104 0.00000 0.00000 0.00006 0.00006 -3.14097 D36 3.14089 0.00000 0.00000 0.00004 0.00004 3.14092 D37 0.00051 0.00000 0.00000 0.00007 0.00007 0.00058 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001458 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-8.830287D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4204 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,18) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3983 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3937 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3844 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3903 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0803 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3869 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4716 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3892 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0805 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,11) 1.2264 -DE/DX = 0.0 ! ! R17 R(10,12) 1.2258 -DE/DX = 0.0 ! ! R18 R(15,16) 0.9622 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.1665 -DE/DX = 0.0 ! ! A2 A(2,1,17) 108.9706 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.8695 -DE/DX = 0.0 ! ! A4 A(15,1,17) 110.6711 -DE/DX = 0.0 ! ! A5 A(15,1,18) 110.632 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4616 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.04 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.677 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2825 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9099 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.8619 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.2282 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.6367 -DE/DX = 0.0 ! ! A14 A(3,4,13) 121.6848 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.6784 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.6677 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.0777 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.2546 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.0376 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.5712 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.3912 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4654 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3721 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.1625 -DE/DX = 0.0 ! ! A25 A(5,10,11) 117.7206 -DE/DX = 0.0 ! ! A26 A(5,10,12) 117.7918 -DE/DX = 0.0 ! ! A27 A(11,10,12) 124.4876 -DE/DX = 0.0 ! ! A28 A(1,15,16) 108.9107 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -176.7582 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 3.4889 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -55.1637 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 125.0834 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 61.7605 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -117.9925 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -176.7863 -DE/DX = 0.0 ! ! D8 D(17,1,15,16) 62.6359 -DE/DX = 0.0 ! ! D9 D(18,1,15,16) -56.3601 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.6265 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) 0.4112 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 0.1324 -DE/DX = 0.0 ! ! D13 D(7,2,3,14) -179.8299 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) 179.6941 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -0.3751 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) -0.0582 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) 179.8725 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) -0.1071 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) 179.9893 -DE/DX = 0.0 ! ! D20 D(14,3,4,5) 179.8554 -DE/DX = 0.0 ! ! D21 D(14,3,4,13) -0.0482 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 0.0081 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) -179.9483 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 179.9138 -DE/DX = 0.0 ! ! D25 D(13,4,5,10) -0.0427 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0639 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) -179.9336 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) -179.9797 -DE/DX = 0.0 ! ! D29 D(10,5,6,9) 0.0228 -DE/DX = 0.0 ! ! D30 D(4,5,10,11) -0.0403 -DE/DX = 0.0 ! ! D31 D(4,5,10,12) -180.0315 -DE/DX = 0.0 ! ! D32 D(6,5,10,11) -179.9978 -DE/DX = 0.0 ! ! D33 D(6,5,10,12) 0.011 -DE/DX = 0.0 ! ! D34 D(5,6,7,2) -0.0379 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) -179.9681 -DE/DX = 0.0 ! ! D36 D(9,6,7,2) 179.9596 -DE/DX = 0.0 ! ! D37 D(9,6,7,8) 0.0293 -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 0.259590D+01 0.659811D+01 0.220089D+02 x 0.370032D+00 0.940528D+00 0.313726D+01 y -0.430775D-01 -0.109492D+00 -0.365226D+00 z -0.256903D+01 -0.652982D+01 -0.217811D+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 0.105253D+03 0.155968D+02 0.173538D+02 aniso 0.783919D+02 0.116165D+02 0.129251D+02 xx 0.108175D+03 0.160298D+02 0.178356D+02 yx -0.967273D-01 -0.143335D-01 -0.159482D-01 yy 0.586777D+02 0.869514D+01 0.967465D+01 zx 0.251404D+01 0.372543D+00 0.414510D+00 zy -0.651211D+00 -0.964995D-01 -0.107370D+00 zz 0.148906D+03 0.220655D+02 0.245512D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00070685 -0.00124929 -0.00016479 6 0.40695105 0.05562651 -2.81974902 6 2.87636069 0.08121494 -3.75958590 6 3.33364141 0.14803625 -6.33461090 6 1.28338853 0.18512410 -7.97695449 6 -1.18510731 0.15714389 -7.09697320 6 -1.61427491 0.09291196 -4.50779810 1 -3.52396821 0.06924569 -3.78449254 1 -2.73079127 0.18547899 -8.43087524 7 1.74838433 0.25400656 -10.71787433 8 3.95131237 0.27726988 -11.43733677 8 -0.09142862 0.28450798 -12.12508241 1 5.23154603 0.16879204 -7.08646398 1 4.46262451 0.04731682 -2.46193416 8 -2.62072257 -0.16216200 0.55401038 1 -2.84677065 -0.09993783 2.35714652 1 1.01832534 -1.62462554 0.79518741 1 0.81963520 1.71474473 0.83057210 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.259590D+01 0.659811D+01 0.220089D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.259590D+01 0.659811D+01 0.220089D+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 0.105253D+03 0.155968D+02 0.173538D+02 aniso 0.783919D+02 0.116165D+02 0.129251D+02 xx 0.109711D+03 0.162575D+02 0.180889D+02 yx 0.384580D+00 0.569889D-01 0.634087D-01 yy 0.587239D+02 0.870199D+01 0.968227D+01 zx -0.815260D+01 -0.120809D+01 -0.134418D+01 zy -0.211169D+01 -0.312920D+00 -0.348170D+00 zz 0.147323D+03 0.218310D+02 0.242903D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H7N1O3\ESSELMAN\17-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H7O3N 4-nitrobenzyl alcohol C1\\0,1\C,0.0003585865,0. 0006628936,0.0001286483\C,0.0004169622,-0.004414816,1.5078874451\C,1.2 229177234,-0.0081470839,2.1865759355\C,1.2681488776,-0.020602474,3.570 1962135\C,0.0703738271,-0.0270935826,4.2759631716\C,-1.1561618096,-0.0 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The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 1 hours 0 minutes 13.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 47.4 seconds. File lengths (MBytes): RWF= 189 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:59:53 2025.