Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/608487/Gau-17096.inp" -scrdir="/scratch/webmo-13362/608487/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17097. 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 22-Apr-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- C10H7O3N -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 3 B6 2 A5 4 D4 0 H 7 B7 3 A6 6 D5 0 H 6 B8 5 A7 7 D6 0 H 4 B9 3 A8 5 D7 0 C 1 B10 2 A9 10 D8 0 C 11 B11 1 A10 10 D9 0 C 12 B12 11 A11 10 D10 0 C 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 13 D12 0 H 13 B15 12 A14 14 D13 0 N 12 B16 11 A15 13 D14 0 O 17 B17 12 A16 16 D15 0 O 17 B18 12 A17 18 D16 0 H 11 B19 1 A18 12 D17 0 H 1 B20 2 A19 11 D18 0 Variables: B1 1.4089 B2 1.46687 B3 1.37102 B4 1.357 B5 1.36567 B6 1.44424 B7 1.0808 B8 1.07907 B9 1.07928 B10 1.38839 B11 1.39486 B12 1.3938 B13 1.40759 B14 1.08541 B15 1.08302 B16 1.46675 B17 1.23188 B18 1.23194 B19 1.08301 B20 1.08572 A1 121.06146 A2 127.19878 A3 111.01557 A4 106.89039 A5 127.72441 A6 127.12834 A7 115.69038 A8 133.28541 A9 121.21499 A10 118.88114 A11 121.55587 A12 118.24745 A13 119.63375 A14 119.50668 A15 119.21248 A16 117.74368 A17 117.72451 A18 121.61753 A19 119.6237 D1 0. D2 179.52884 D3 0.12283 D4 179.25832 D5 -178.15456 D6 179.60476 D7 -177.59797 D8 -162.19658 D9 -130.86773 D10 -14.99319 D11 179.93221 D12 -178.87941 D13 179.57939 D14 -179.82161 D15 -0.29649 D16 179.96461 D17 -179.2641 D18 -178.69131 The following ModRedundant input section has been read: D 1 2 3 4 S 30 12.000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 estimate D2E/DX2 ! ! R2 R(1,11) 1.3884 estimate D2E/DX2 ! ! R3 R(1,21) 1.0857 estimate D2E/DX2 ! ! R4 R(2,3) 1.4669 estimate D2E/DX2 ! ! R5 R(2,14) 1.4076 estimate D2E/DX2 ! ! R6 R(3,4) 1.371 estimate D2E/DX2 ! ! R7 R(3,7) 1.4442 estimate D2E/DX2 ! ! R8 R(4,5) 1.357 estimate D2E/DX2 ! ! R9 R(4,10) 1.0793 estimate D2E/DX2 ! ! R10 R(5,6) 1.3657 estimate D2E/DX2 ! ! R11 R(6,7) 1.357 estimate D2E/DX2 ! ! R12 R(6,9) 1.0791 estimate D2E/DX2 ! ! R13 R(7,8) 1.0808 estimate D2E/DX2 ! ! R14 R(11,12) 1.3949 estimate D2E/DX2 ! ! R15 R(11,20) 1.083 estimate D2E/DX2 ! ! R16 R(12,13) 1.3938 estimate D2E/DX2 ! ! R17 R(12,17) 1.4668 estimate D2E/DX2 ! ! R18 R(13,14) 1.5431 estimate D2E/DX2 ! ! R19 R(13,16) 1.083 estimate D2E/DX2 ! ! R20 R(14,15) 1.0854 estimate D2E/DX2 ! ! R21 R(17,18) 1.2319 estimate D2E/DX2 ! ! R22 R(17,19) 1.2319 estimate D2E/DX2 ! ! A1 A(2,1,11) 121.215 estimate D2E/DX2 ! ! A2 A(2,1,21) 119.6237 estimate D2E/DX2 ! ! A3 A(11,1,21) 119.1486 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.0615 estimate D2E/DX2 ! ! A5 A(1,2,14) 118.2475 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.691 estimate D2E/DX2 ! ! A7 A(2,3,4) 127.1988 estimate D2E/DX2 ! ! A8 A(2,3,7) 127.7244 estimate D2E/DX2 ! ! A9 A(4,3,7) 105.0737 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.0156 estimate D2E/DX2 ! ! A11 A(3,4,10) 133.2854 estimate D2E/DX2 ! ! A12 A(5,4,10) 115.6611 estimate D2E/DX2 ! ! A13 A(4,5,6) 106.8904 estimate D2E/DX2 ! ! A14 A(5,6,7) 110.4856 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.6904 estimate D2E/DX2 ! ! A16 A(7,6,9) 133.8224 estimate D2E/DX2 ! ! A17 A(3,7,6) 106.533 estimate D2E/DX2 ! ! A18 A(3,7,8) 127.1283 estimate D2E/DX2 ! ! A19 A(6,7,8) 126.3105 estimate D2E/DX2 ! ! A20 A(1,11,12) 118.8811 estimate D2E/DX2 ! ! A21 A(1,11,20) 121.6175 estimate D2E/DX2 ! ! A22 A(12,11,20) 119.4973 estimate D2E/DX2 ! ! A23 A(11,12,13) 121.5559 estimate D2E/DX2 ! ! A24 A(11,12,17) 119.2125 estimate D2E/DX2 ! ! A25 A(13,12,17) 119.2314 estimate D2E/DX2 ! ! A26 A(12,13,14) 114.1376 estimate D2E/DX2 ! ! A27 A(12,13,16) 119.5067 estimate D2E/DX2 ! ! A28 A(14,13,16) 126.3542 estimate D2E/DX2 ! ! A29 A(2,14,13) 111.5671 estimate D2E/DX2 ! ! A30 A(2,14,15) 119.6338 estimate D2E/DX2 ! ! A31 A(13,14,15) 128.7878 estimate D2E/DX2 ! ! A32 A(12,17,18) 117.7437 estimate D2E/DX2 ! ! A33 A(12,17,19) 117.7245 estimate D2E/DX2 ! ! A34 A(18,17,19) 124.5318 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -162.7148 estimate D2E/DX2 ! ! D2 D(11,1,2,14) 17.2174 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 18.5939 estimate D2E/DX2 ! ! D4 D(21,1,2,14) -161.4739 estimate D2E/DX2 ! ! D5 D(2,1,11,12) 3.796 estimate D2E/DX2 ! ! D6 D(2,1,11,20) -175.4681 estimate D2E/DX2 ! ! D7 D(21,1,11,12) -177.5066 estimate D2E/DX2 ! ! D8 D(21,1,11,20) 3.2293 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 Scan ! ! D10 D(1,2,3,7) 179.2583 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -179.9306 estimate D2E/DX2 ! ! D12 D(14,2,3,7) -0.6722 estimate D2E/DX2 ! ! D13 D(1,2,14,13) -39.0871 estimate D2E/DX2 ! ! D14 D(1,2,14,15) 142.0335 estimate D2E/DX2 ! ! D15 D(3,2,14,13) 140.8454 estimate D2E/DX2 ! ! D16 D(3,2,14,15) -38.034 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 179.5288 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 1.9309 estimate D2E/DX2 ! ! D19 D(7,3,4,5) 0.1364 estimate D2E/DX2 ! ! D20 D(7,3,4,10) -177.4616 estimate D2E/DX2 ! ! D21 D(2,3,7,6) -179.7323 estimate D2E/DX2 ! ! D22 D(2,3,7,8) 2.1131 estimate D2E/DX2 ! ! D23 D(4,3,7,6) -0.3441 estimate D2E/DX2 ! ! D24 D(4,3,7,8) -178.4987 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.1228 estimate D2E/DX2 ! ! D26 D(10,4,5,6) 178.1832 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -0.3555 estimate D2E/DX2 ! ! D28 D(4,5,6,9) 179.2493 estimate D2E/DX2 ! ! D29 D(5,6,7,3) 0.4361 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 178.6102 estimate D2E/DX2 ! ! D31 D(9,6,7,3) -179.0703 estimate D2E/DX2 ! ! D32 D(9,6,7,8) -0.8961 estimate D2E/DX2 ! ! D33 D(1,11,12,13) 1.5563 estimate D2E/DX2 ! ! D34 D(1,11,12,17) -178.2653 estimate D2E/DX2 ! ! D35 D(20,11,12,13) -179.1637 estimate D2E/DX2 ! ! D36 D(20,11,12,17) 1.0147 estimate D2E/DX2 ! ! D37 D(11,12,13,14) -24.7523 estimate D2E/DX2 ! ! D38 D(11,12,13,16) 154.8271 estimate D2E/DX2 ! ! D39 D(17,12,13,14) 155.0693 estimate D2E/DX2 ! ! D40 D(17,12,13,16) -25.3513 estimate D2E/DX2 ! ! D41 D(11,12,17,18) -169.581 estimate D2E/DX2 ! ! D42 D(11,12,17,19) 10.3836 estimate D2E/DX2 ! ! D43 D(13,12,17,18) 10.5932 estimate D2E/DX2 ! ! D44 D(13,12,17,19) -169.4422 estimate D2E/DX2 ! ! D45 D(12,13,14,2) 42.6968 estimate D2E/DX2 ! ! D46 D(12,13,14,15) -138.5528 estimate D2E/DX2 ! ! D47 D(16,13,14,2) -136.8486 estimate D2E/DX2 ! ! D48 D(16,13,14,15) 41.9017 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 optimizations in scan= 31 Number of steps in this run= 114 maximum allowed number of steps= 126. 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 1.408903 3 6 0 1.256541 0.000000 2.165745 4 6 0 2.530051 0.000000 1.657930 5 8 0 3.451259 0.010417 2.654279 6 6 0 2.761123 0.014515 3.832734 7 6 0 1.424164 0.014787 3.600149 8 1 0 0.644384 -0.003485 4.348310 9 1 0 3.363811 0.010093 4.727802 10 1 0 2.926575 0.026472 0.654475 11 6 0 -1.133764 0.352806 -0.719533 12 6 0 -2.262953 0.788873 -0.026424 13 6 0 -2.265748 0.907495 1.362311 14 6 0 -1.239958 0.001467 2.075086 15 1 0 -1.361400 -0.578794 2.984293 16 1 0 -2.949510 1.600288 1.837116 17 7 0 -3.477184 1.126829 -0.776616 18 8 0 -4.388122 1.691340 -0.169115 19 8 0 -3.515072 0.827006 -1.970913 20 1 0 -1.164108 0.285931 -1.800049 21 1 0 0.894540 -0.300939 -0.536672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408903 0.000000 3 C 2.503867 1.466870 0.000000 4 C 3.024879 2.542277 1.371022 0.000000 5 O 4.353905 3.669095 2.248457 1.356998 0.000000 6 C 4.723755 3.674094 2.245624 2.187093 1.365672 7 C 3.871631 2.613430 1.444240 2.235043 2.236918 8 H 4.395798 3.009212 2.266790 3.285406 3.278488 9 H 5.802365 4.725507 3.317352 3.181096 2.075366 10 H 2.998980 3.022368 2.252477 1.079285 2.067551 11 C 1.388387 2.437239 3.763358 4.381819 5.702830 12 C 2.396659 2.793464 4.220754 5.141231 6.359589 13 C 2.795184 2.441174 3.724993 4.889849 5.929426 14 C 2.417330 1.407586 2.498146 3.793019 4.726845 15 H 3.330828 2.161079 2.803326 4.151822 4.859811 16 H 3.825641 3.382883 4.512182 5.711271 6.645697 17 N 3.736801 4.258761 5.686421 6.579029 7.811577 18 O 4.705831 4.960483 6.338330 7.352540 8.500173 19 O 4.113899 4.945991 6.369001 7.099011 8.401725 20 H 2.162655 3.425533 4.654978 5.068154 6.420167 21 H 1.085718 2.162413 2.743113 2.753496 4.100722 6 7 8 9 10 6 C 0.000000 7 C 1.357040 0.000000 8 H 2.178698 1.080803 0.000000 9 H 1.079073 2.243626 2.745811 0.000000 10 H 3.182585 3.306716 4.342086 4.096760 0.000000 11 C 6.000643 5.031590 5.382544 7.072417 4.298923 12 C 6.382325 5.229347 5.312131 7.407404 5.289242 13 C 5.671845 4.406846 4.267896 6.619954 5.313892 14 C 4.370143 3.069778 2.952679 5.313348 4.402132 15 H 4.250536 2.913928 2.492928 5.070919 4.917431 16 H 6.253678 4.975049 4.668431 7.123398 6.197089 17 N 7.835804 6.664526 6.673065 8.851267 6.653340 18 O 8.362909 7.127471 6.971777 9.321955 7.546846 19 O 8.586797 7.489491 7.610740 9.636346 7.002024 20 H 6.870905 5.994564 6.415350 7.949275 4.777624 21 H 4.761864 4.182519 4.900419 5.823120 2.378065 11 12 13 14 15 11 C 0.000000 12 C 1.394855 0.000000 13 C 2.433751 1.393795 0.000000 14 C 2.818619 2.466348 1.543107 0.000000 15 H 3.825967 3.427496 2.378598 1.085407 0.000000 16 H 3.374848 2.145353 1.083020 2.352748 2.930275 17 N 2.468600 1.466751 2.467933 3.795237 4.640057 18 O 3.561668 2.313256 2.732060 4.219366 4.925296 19 O 2.731565 2.313070 3.560572 4.714634 5.582889 20 H 1.083008 2.146195 3.405946 3.886302 4.865860 21 H 2.138887 3.379024 3.879932 3.386564 4.190902 16 17 18 19 20 16 H 0.000000 17 N 2.708173 0.000000 18 O 2.470397 1.231884 0.000000 19 O 3.926693 1.231940 2.180772 0.000000 20 H 4.259597 2.665491 3.876775 2.418468 0.000000 21 H 4.901659 4.605222 5.657808 4.772210 2.485673 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6406834 0.3039621 0.2774842 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.1666269859 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 7.18D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.512798821 A.U. after 16 cycles NFock= 16 Conv=0.94D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.23645 -19.17498 -19.17315 -14.56630 -10.25817 Alpha occ. eigenvalues -- -10.25476 -10.24845 -10.23928 -10.23612 -10.23449 Alpha occ. eigenvalues -- -10.21692 -10.21249 -10.21179 -10.20589 -1.21690 Alpha occ. eigenvalues -- -1.12956 -1.04378 -0.88841 -0.83944 -0.79538 Alpha occ. eigenvalues -- -0.76413 -0.75984 -0.70024 -0.64547 -0.61833 Alpha occ. eigenvalues -- -0.59030 -0.57906 -0.56151 -0.54595 -0.52554 Alpha occ. eigenvalues -- -0.50484 -0.49360 -0.47120 -0.46580 -0.46423 Alpha occ. eigenvalues -- -0.45364 -0.44418 -0.42162 -0.40273 -0.39994 Alpha occ. eigenvalues -- -0.37963 -0.36672 -0.31574 -0.30308 -0.30130 Alpha occ. eigenvalues -- -0.28517 -0.26503 -0.24807 -0.23063 Alpha virt. eigenvalues -- -0.08592 -0.06620 -0.02601 0.00954 0.06532 Alpha virt. eigenvalues -- 0.08096 0.10114 0.10564 0.12798 0.13457 Alpha virt. eigenvalues -- 0.13955 0.15557 0.16868 0.17691 0.19116 Alpha virt. eigenvalues -- 0.21133 0.25009 0.25600 0.27733 0.28941 Alpha virt. eigenvalues -- 0.30331 0.32049 0.33511 0.36581 0.38881 Alpha virt. eigenvalues -- 0.42030 0.44668 0.47912 0.49707 0.50268 Alpha virt. eigenvalues -- 0.51088 0.52482 0.53470 0.54764 0.54968 Alpha virt. eigenvalues -- 0.55538 0.56392 0.57352 0.58121 0.59312 Alpha virt. eigenvalues -- 0.60193 0.60681 0.62157 0.62469 0.64758 Alpha virt. eigenvalues -- 0.65260 0.67138 0.70024 0.70955 0.73155 Alpha virt. eigenvalues -- 0.76599 0.77177 0.77477 0.78342 0.79956 Alpha virt. eigenvalues -- 0.81864 0.82322 0.83714 0.84673 0.86193 Alpha virt. eigenvalues -- 0.87590 0.90927 0.91746 0.93455 0.95085 Alpha virt. eigenvalues -- 0.95851 0.96928 0.97692 0.98650 0.99793 Alpha virt. eigenvalues -- 1.00752 1.01777 1.03068 1.05426 1.07548 Alpha virt. eigenvalues -- 1.08622 1.10075 1.13867 1.15208 1.17648 Alpha virt. eigenvalues -- 1.21654 1.26832 1.28643 1.30394 1.32932 Alpha virt. eigenvalues -- 1.34772 1.35782 1.36499 1.37487 1.39898 Alpha virt. eigenvalues -- 1.41901 1.43784 1.45880 1.46990 1.50139 Alpha virt. eigenvalues -- 1.51619 1.54683 1.56242 1.59289 1.62370 Alpha virt. eigenvalues -- 1.67261 1.68584 1.70735 1.72436 1.74989 Alpha virt. eigenvalues -- 1.76009 1.79926 1.81345 1.81844 1.82297 Alpha virt. eigenvalues -- 1.83438 1.86828 1.88811 1.91765 1.94123 Alpha virt. eigenvalues -- 1.94429 1.98569 2.00976 2.04432 2.05370 Alpha virt. eigenvalues -- 2.07177 2.09224 2.10363 2.13585 2.14272 Alpha virt. eigenvalues -- 2.16350 2.17525 2.18830 2.22030 2.23681 Alpha virt. eigenvalues -- 2.24897 2.26230 2.29716 2.32008 2.37202 Alpha virt. eigenvalues -- 2.39315 2.43159 2.48646 2.49386 2.51277 Alpha virt. eigenvalues -- 2.54568 2.56934 2.58170 2.63224 2.64109 Alpha virt. eigenvalues -- 2.66239 2.67894 2.69983 2.72120 2.73520 Alpha virt. eigenvalues -- 2.76811 2.78375 2.89184 2.89761 2.91381 Alpha virt. eigenvalues -- 2.97609 3.01658 3.10949 3.13568 3.20802 Alpha virt. eigenvalues -- 3.31595 3.71242 3.89608 3.93583 3.94882 Alpha virt. eigenvalues -- 4.05573 4.09213 4.11679 4.13342 4.21094 Alpha virt. eigenvalues -- 4.27437 4.31320 4.35545 4.52869 4.66184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061132 0.474784 -0.027775 -0.019382 -0.000001 -0.000167 2 C 0.474784 4.780474 0.381124 -0.054072 0.004611 0.009008 3 C -0.027775 0.381124 4.789549 0.519664 -0.034554 -0.024550 4 C -0.019382 -0.054072 0.519664 5.029354 0.298865 -0.126552 5 O -0.000001 0.004611 -0.034554 0.298865 7.938197 0.317816 6 C -0.000167 0.009008 -0.024550 -0.126552 0.317816 4.850750 7 C 0.007719 -0.047057 0.476770 -0.089155 -0.058807 0.555290 8 H -0.000117 -0.009127 -0.028391 0.008333 0.002921 -0.040617 9 H 0.000002 -0.000121 0.001320 0.006307 -0.037889 0.374608 10 H 0.002929 -0.004493 -0.035806 0.368312 -0.037828 0.004887 11 C 0.488030 -0.014018 0.004780 0.000176 -0.000002 0.000003 12 C -0.021345 -0.033418 0.000816 -0.000024 0.000000 0.000000 13 C -0.041588 -0.010105 0.002401 -0.000157 0.000000 -0.000001 14 C -0.078154 0.469271 -0.046108 0.008660 -0.000075 0.000227 15 H 0.005292 -0.033697 -0.008125 -0.000079 -0.000002 0.000033 16 H 0.000466 0.001592 -0.000082 0.000004 -0.000000 -0.000000 17 N 0.003797 -0.000026 -0.000002 -0.000000 0.000000 0.000000 18 O -0.000058 -0.000003 0.000000 0.000000 0.000000 0.000000 19 O 0.001105 -0.000005 -0.000000 0.000000 0.000000 0.000000 20 H -0.036072 0.003620 -0.000123 -0.000003 -0.000000 -0.000000 21 H 0.354721 -0.037215 -0.013958 0.005529 -0.000004 0.000008 7 8 9 10 11 12 1 C 0.007719 -0.000117 0.000002 0.002929 0.488030 -0.021345 2 C -0.047057 -0.009127 -0.000121 -0.004493 -0.014018 -0.033418 3 C 0.476770 -0.028391 0.001320 -0.035806 0.004780 0.000816 4 C -0.089155 0.008333 0.006307 0.368312 0.000176 -0.000024 5 O -0.058807 0.002921 -0.037889 -0.037828 -0.000002 0.000000 6 C 0.555290 -0.040617 0.374608 0.004887 0.000003 0.000000 7 C 5.053188 0.355105 -0.039064 0.005110 -0.000172 0.000017 8 H 0.355105 0.556736 -0.000002 -0.000100 0.000005 -0.000002 9 H -0.039064 -0.000002 0.526097 -0.000142 -0.000000 0.000000 10 H 0.005110 -0.000100 -0.000142 0.526886 -0.000039 0.000001 11 C -0.000172 0.000005 -0.000000 -0.000039 5.019185 0.477167 12 C 0.000017 -0.000002 0.000000 0.000001 0.477167 4.874845 13 C 0.000178 0.000009 -0.000000 -0.000001 -0.080624 0.487096 14 C -0.015723 0.005262 -0.000002 -0.000107 -0.037918 -0.023970 15 H 0.003942 0.002476 0.000000 0.000001 0.000791 0.001660 16 H -0.000010 0.000003 0.000000 0.000000 0.005935 -0.023048 17 N -0.000000 -0.000000 -0.000000 -0.000000 -0.033572 0.196966 18 O -0.000000 0.000000 0.000000 0.000000 0.006701 -0.094482 19 O -0.000000 -0.000000 -0.000000 0.000000 0.002301 -0.097440 20 H 0.000001 0.000000 0.000000 -0.000001 0.346745 -0.031475 21 H -0.000104 -0.000002 0.000000 0.002589 -0.037156 0.003096 13 14 15 16 17 18 1 C -0.041588 -0.078154 0.005292 0.000466 0.003797 -0.000058 2 C -0.010105 0.469271 -0.033697 0.001592 -0.000026 -0.000003 3 C 0.002401 -0.046108 -0.008125 -0.000082 -0.000002 0.000000 4 C -0.000157 0.008660 -0.000079 0.000004 -0.000000 0.000000 5 O 0.000000 -0.000075 -0.000002 -0.000000 0.000000 0.000000 6 C -0.000001 0.000227 0.000033 -0.000000 0.000000 0.000000 7 C 0.000178 -0.015723 0.003942 -0.000010 -0.000000 -0.000000 8 H 0.000009 0.005262 0.002476 0.000003 -0.000000 0.000000 9 H -0.000000 -0.000002 0.000000 0.000000 -0.000000 0.000000 10 H -0.000001 -0.000107 0.000001 0.000000 -0.000000 0.000000 11 C -0.080624 -0.037918 0.000791 0.005935 -0.033572 0.006701 12 C 0.487096 -0.023970 0.001660 -0.023048 0.196966 -0.094482 13 C 5.134302 0.414656 -0.028456 0.341584 -0.045756 0.000258 14 C 0.414656 5.182283 0.353452 -0.027336 0.002398 0.000450 15 H -0.028456 0.353452 0.532576 -0.000948 -0.000038 0.000003 16 H 0.341584 -0.027336 -0.000948 0.503500 -0.010155 0.014445 17 N -0.045756 0.002398 -0.000038 -0.010155 5.922397 0.291669 18 O 0.000258 0.000450 0.000003 0.014445 0.291669 8.284003 19 O 0.006067 -0.000021 0.000001 0.000098 0.300581 -0.100194 20 H 0.006620 -0.000196 0.000016 -0.000157 -0.011489 0.000160 21 H 0.000264 0.006041 -0.000186 0.000013 -0.000086 0.000001 19 20 21 1 C 0.001105 -0.036072 0.354721 2 C -0.000005 0.003620 -0.037215 3 C -0.000000 -0.000123 -0.013958 4 C 0.000000 -0.000003 0.005529 5 O 0.000000 -0.000000 -0.000004 6 C 0.000000 -0.000000 0.000008 7 C -0.000000 0.000001 -0.000104 8 H -0.000000 0.000000 -0.000002 9 H -0.000000 0.000000 0.000000 10 H 0.000000 -0.000001 0.002589 11 C 0.002301 0.346745 -0.037156 12 C -0.097440 -0.031475 0.003096 13 C 0.006067 0.006620 0.000264 14 C -0.000021 -0.000196 0.006041 15 H 0.000001 0.000016 -0.000186 16 H 0.000098 -0.000157 0.000013 17 N 0.300581 -0.011489 -0.000086 18 O -0.100194 0.000160 0.000001 19 O 8.267330 0.016618 0.000001 20 H 0.016618 0.532845 -0.004477 21 H 0.000001 -0.004477 0.576788 Mulliken charges: 1 1 C -0.175318 2 C 0.118873 3 C 0.043049 4 C 0.044219 5 O -0.393249 6 C 0.079258 7 C -0.207229 8 H 0.147506 9 H 0.168887 10 H 0.167800 11 C -0.148317 12 C 0.283543 13 C -0.186745 14 C -0.213090 15 H 0.171287 16 H 0.194097 17 N 0.383316 18 O -0.402953 19 O -0.396442 20 H 0.177369 21 H 0.144139 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031179 2 C 0.118873 3 C 0.043049 4 C 0.212019 5 O -0.393249 6 C 0.248145 7 C -0.059723 11 C 0.029052 12 C 0.283543 13 C 0.007352 14 C -0.041804 17 N 0.383316 18 O -0.402953 19 O -0.396442 Electronic spatial extent (au): = 4152.8339 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2165 Y= -1.2019 Z= 3.3130 Tot= 5.4954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.3434 YY= -81.5319 ZZ= -67.9400 XY= 5.5742 XZ= -7.1633 YZ= 1.0529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4050 YY= 0.4066 ZZ= 13.9984 XY= 5.5742 XZ= -7.1633 YZ= 1.0529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 205.0155 YYY= -93.9628 ZZZ= -184.9764 XYY= 40.2078 XXY= -62.6409 XXZ= -50.6250 XZZ= 63.3300 YZZ= -35.2678 YYZ= -89.2589 XYZ= -6.8352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3409.3855 YYYY= -290.7361 ZZZZ= -1710.1638 XXXY= 464.1341 XXXZ= -697.8164 YYYX= 310.3965 YYYZ= 26.7167 ZZZX= -517.8755 ZZZY= 23.0862 XXYY= -589.9680 XXZZ= -786.6564 YYZZ= -401.8777 XXYZ= 39.4412 YYXZ= -222.6871 ZZXY= 107.4402 N-N= 7.951666269859D+02 E-N=-3.140922101804D+03 KE= 6.593041974043D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005493140 0.013994246 -0.014530643 2 6 0.000683619 -0.015658943 0.006775456 3 6 -0.002753066 -0.016710556 -0.000141308 4 6 0.002013305 0.000513907 -0.000554672 5 8 -0.000277317 0.001508862 -0.000971721 6 6 -0.000887839 -0.000575832 0.000385931 7 6 0.000438065 -0.002521832 0.000838836 8 1 0.000139917 0.001617475 -0.000165839 9 1 0.000019638 0.000405904 -0.000019784 10 1 0.000346146 -0.000399270 0.000463526 11 6 0.007992550 -0.016277784 -0.003775753 12 6 0.004160292 0.011302634 0.005716302 13 6 0.030811166 -0.062827539 0.022946504 14 6 -0.027201857 0.064815738 -0.040027139 15 1 -0.003769491 0.021903671 0.012950997 16 1 -0.011767901 -0.016609643 0.007994848 17 7 0.005617153 0.015073670 -0.000855635 18 8 -0.001549392 -0.000940699 0.001448092 19 8 0.000340399 -0.002102432 0.001230641 20 1 -0.000483282 -0.001415510 0.000042170 21 1 0.001621034 0.004903935 0.000249193 ------------------------------------------------------------------- Cartesian Forces: Max 0.064815738 RMS 0.015411005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071961660 RMS 0.009275476 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00809 0.00809 0.00822 0.01254 0.01516 Eigenvalues --- 0.01731 0.01776 0.01937 0.02069 0.02093 Eigenvalues --- 0.02132 0.02169 0.02204 0.02351 0.02371 Eigenvalues --- 0.02428 0.02548 0.15987 0.15989 0.15994 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.20466 Eigenvalues --- 0.21594 0.22655 0.22862 0.23414 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27458 Eigenvalues --- 0.35312 0.35349 0.35632 0.35633 0.35897 Eigenvalues --- 0.36081 0.36107 0.36118 0.36132 0.37436 Eigenvalues --- 0.41002 0.42450 0.45012 0.45413 0.45591 Eigenvalues --- 0.47032 0.49599 0.51567 0.53387 0.90283 Eigenvalues --- 0.903061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.31953221D-02 EMin= 8.08791675D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09282250 RMS(Int)= 0.00740781 Iteration 2 RMS(Cart)= 0.01296393 RMS(Int)= 0.00249446 Iteration 3 RMS(Cart)= 0.00009574 RMS(Int)= 0.00249362 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00249362 Iteration 1 RMS(Cart)= 0.00007752 RMS(Int)= 0.00004037 Iteration 2 RMS(Cart)= 0.00004459 RMS(Int)= 0.00004504 Iteration 3 RMS(Cart)= 0.00002565 RMS(Int)= 0.00005117 Iteration 4 RMS(Cart)= 0.00001475 RMS(Int)= 0.00005547 Iteration 5 RMS(Cart)= 0.00000848 RMS(Int)= 0.00005814 Iteration 6 RMS(Cart)= 0.00000488 RMS(Int)= 0.00005973 Iteration 7 RMS(Cart)= 0.00000281 RMS(Int)= 0.00006066 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00006120 Iteration 9 RMS(Cart)= 0.00000093 RMS(Int)= 0.00006152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 0.01060 0.00000 0.02045 0.02124 2.68368 R2 2.62367 -0.00774 0.00000 -0.01872 -0.01622 2.60746 R3 2.05171 -0.00015 0.00000 -0.00036 -0.00036 2.05135 R4 2.77198 -0.00091 0.00000 -0.00219 -0.00219 2.76979 R5 2.65995 0.00145 0.00000 0.00781 0.00654 2.66649 R6 2.59086 0.00187 0.00000 0.00351 0.00351 2.59437 R7 2.72922 0.00053 0.00000 0.00125 0.00126 2.73048 R8 2.56435 -0.00072 0.00000 -0.00117 -0.00118 2.56317 R9 2.03955 -0.00031 0.00000 -0.00076 -0.00076 2.03880 R10 2.58075 0.00058 0.00000 0.00088 0.00087 2.58162 R11 2.56443 -0.00060 0.00000 -0.00115 -0.00114 2.56329 R12 2.03915 -0.00001 0.00000 -0.00002 -0.00002 2.03914 R13 2.04242 -0.00024 0.00000 -0.00059 -0.00059 2.04183 R14 2.63589 0.00882 0.00000 0.01407 0.01580 2.65170 R15 2.04659 0.00006 0.00000 0.00014 0.00014 2.04673 R16 2.63389 -0.00155 0.00000 -0.00171 -0.00240 2.63149 R17 2.77176 -0.00181 0.00000 -0.00437 -0.00437 2.76739 R18 2.91605 -0.07196 0.00000 -0.21155 -0.21454 2.70151 R19 2.04661 0.00031 0.00000 0.00076 0.00076 2.04737 R20 2.05112 -0.00044 0.00000 -0.00108 -0.00108 2.05004 R21 2.32792 0.00143 0.00000 0.00149 0.00149 2.32942 R22 2.32803 -0.00069 0.00000 -0.00072 -0.00072 2.32730 A1 2.11560 -0.00517 0.00000 -0.00460 -0.00827 2.10733 A2 2.08783 0.00250 0.00000 0.00167 0.00343 2.09126 A3 2.07954 0.00267 0.00000 0.00310 0.00497 2.08450 A4 2.11292 0.00230 0.00000 -0.00580 -0.00173 2.11119 A5 2.06381 -0.00199 0.00000 0.02022 0.01190 2.07571 A6 2.10646 -0.00032 0.00000 -0.01444 -0.01029 2.09616 A7 2.22004 0.00100 0.00000 0.00307 0.00305 2.22308 A8 2.22921 -0.00069 0.00000 -0.00252 -0.00254 2.22667 A9 1.83388 -0.00031 0.00000 -0.00066 -0.00066 1.83323 A10 1.93759 -0.00030 0.00000 -0.00072 -0.00073 1.93686 A11 2.32627 0.00065 0.00000 0.00265 0.00265 2.32892 A12 2.01867 -0.00036 0.00000 -0.00214 -0.00214 2.01653 A13 1.86559 0.00032 0.00000 0.00085 0.00085 1.86644 A14 1.92834 0.00018 0.00000 0.00019 0.00019 1.92853 A15 2.01918 -0.00012 0.00000 -0.00019 -0.00021 2.01896 A16 2.33564 -0.00006 0.00000 0.00007 0.00005 2.33569 A17 1.85935 0.00012 0.00000 0.00034 0.00033 1.85968 A18 2.21881 -0.00006 0.00000 -0.00003 -0.00008 2.21873 A19 2.20453 -0.00002 0.00000 0.00016 0.00011 2.20464 A20 2.07487 -0.00624 0.00000 -0.01321 -0.01587 2.05899 A21 2.12263 0.00316 0.00000 0.00666 0.00787 2.13050 A22 2.08562 0.00305 0.00000 0.00639 0.00778 2.09340 A23 2.12155 0.00259 0.00000 0.02663 0.02060 2.14215 A24 2.08065 0.00124 0.00000 -0.00496 -0.00196 2.07869 A25 2.08098 -0.00384 0.00000 -0.02168 -0.01866 2.06232 A26 1.99208 0.00920 0.00000 0.06168 0.05136 2.04344 A27 2.08579 0.00283 0.00000 0.00391 0.00784 2.09362 A28 2.20530 -0.01207 0.00000 -0.06607 -0.06185 2.14345 A29 1.94721 0.01747 0.00000 0.10312 0.09294 2.04015 A30 2.08800 0.00306 0.00000 0.00402 0.00776 2.09576 A31 2.24777 -0.02042 0.00000 -0.10576 -0.10181 2.14596 A32 2.05501 0.00035 0.00000 0.00115 0.00050 2.05551 A33 2.05468 -0.00158 0.00000 -0.00521 -0.00587 2.04881 A34 2.17349 0.00124 0.00000 0.00410 0.00345 2.17694 D1 -2.83991 -0.00787 0.00000 -0.07537 -0.07331 -2.91322 D2 0.30050 -0.01020 0.00000 -0.09219 -0.08945 0.21105 D3 0.32452 -0.00822 0.00000 -0.08433 -0.08159 0.24293 D4 -2.81825 -0.01054 0.00000 -0.10115 -0.09774 -2.91599 D5 0.06625 -0.00633 0.00000 -0.04500 -0.04051 0.02574 D6 -3.06250 -0.00401 0.00000 -0.03027 -0.02727 -3.08977 D7 -3.09807 -0.00599 0.00000 -0.03610 -0.03228 -3.13035 D8 0.05636 -0.00366 0.00000 -0.02137 -0.01904 0.03732 D9 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00000 D10 3.12865 -0.00154 0.00000 -0.01214 -0.01189 3.11675 D11 -3.14038 0.00160 0.00000 0.01720 0.01632 -3.12406 D12 -0.01173 0.00084 0.00000 0.00506 0.00442 -0.00731 D13 -0.68220 0.01559 0.00000 0.21985 0.22361 -0.45859 D14 2.47895 0.01039 0.00000 0.15266 0.15065 2.62961 D15 2.45822 0.01327 0.00000 0.20311 0.20761 2.66582 D16 -0.66382 0.00807 0.00000 0.13592 0.13466 -0.52916 D17 3.13337 -0.00108 0.00000 -0.01519 -0.01509 3.11828 D18 0.03370 -0.00057 0.00000 -0.00861 -0.00850 0.02520 D19 0.00238 -0.00046 0.00000 -0.00523 -0.00531 -0.00293 D20 -3.09729 0.00005 0.00000 0.00135 0.00128 -3.09601 D21 -3.13692 0.00090 0.00000 0.01300 0.01287 -3.12405 D22 0.03688 -0.00025 0.00000 -0.00227 -0.00241 0.03447 D23 -0.00601 0.00028 0.00000 0.00301 0.00310 -0.00290 D24 -3.11539 -0.00087 0.00000 -0.01225 -0.01217 -3.12756 D25 0.00214 0.00046 0.00000 0.00542 0.00547 0.00761 D26 3.10988 0.00007 0.00000 0.00023 0.00028 3.11016 D27 -0.00620 -0.00027 0.00000 -0.00335 -0.00334 -0.00955 D28 3.12849 0.00032 0.00000 0.00448 0.00445 3.13294 D29 0.00761 -0.00001 0.00000 0.00017 0.00011 0.00772 D30 3.11734 0.00113 0.00000 0.01527 0.01522 3.13255 D31 -3.12537 -0.00074 0.00000 -0.00961 -0.00963 -3.13500 D32 -0.01564 0.00040 0.00000 0.00548 0.00548 -0.01016 D33 0.02716 -0.00345 0.00000 -0.03278 -0.03090 -0.00373 D34 -3.11132 -0.00255 0.00000 -0.02763 -0.02703 -3.13835 D35 -3.12700 -0.00572 0.00000 -0.04719 -0.04384 3.11235 D36 0.01771 -0.00482 0.00000 -0.04203 -0.03998 -0.02227 D37 -0.43201 0.01393 0.00000 0.18328 0.18427 -0.24774 D38 2.70224 0.00800 0.00000 0.11754 0.11525 2.81749 D39 2.70647 0.01304 0.00000 0.17815 0.18047 2.88694 D40 -0.44246 0.00711 0.00000 0.11241 0.11145 -0.33101 D41 -2.95975 -0.00227 0.00000 -0.03251 -0.03182 -2.99157 D42 0.18123 0.00165 0.00000 0.03157 0.03222 0.21345 D43 0.18489 -0.00141 0.00000 -0.02756 -0.02821 0.15668 D44 -2.95732 0.00252 0.00000 0.03652 0.03583 -2.92149 D45 0.74520 -0.01943 0.00000 -0.27199 -0.27360 0.47160 D46 -2.41820 -0.01323 0.00000 -0.19516 -0.19673 -2.61493 D47 -2.38846 -0.01311 0.00000 -0.20135 -0.20281 -2.59127 D48 0.73132 -0.00691 0.00000 -0.12452 -0.12593 0.60539 Item Value Threshold Converged? Maximum Force 0.071956 0.000450 NO RMS Force 0.009320 0.000300 NO Maximum Displacement 0.557954 0.001800 NO RMS Displacement 0.097822 0.001200 NO Predicted change in Energy=-4.062151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023863 0.059615 -0.029636 2 6 0 0.013284 0.068380 1.390443 3 6 0 1.262508 0.002551 2.154255 4 6 0 2.540138 -0.072126 1.657382 5 8 0 3.451527 -0.088007 2.661805 6 6 0 2.752654 -0.032336 3.834323 7 6 0 1.419826 0.030456 3.590301 8 1 0 0.634961 0.075029 4.331557 9 1 0 3.347681 -0.045656 4.734403 10 1 0 2.948341 -0.081042 0.658742 11 6 0 -1.109094 0.388101 -0.745437 12 6 0 -2.256273 0.759705 -0.027863 13 6 0 -2.292746 0.803943 1.363483 14 6 0 -1.223407 0.163205 2.063239 15 1 0 -1.344230 -0.283538 3.044407 16 1 0 -3.068487 1.368621 1.866638 17 7 0 -3.473828 1.109311 -0.762658 18 8 0 -4.413765 1.585835 -0.123181 19 8 0 -3.507089 0.841207 -1.964218 20 1 0 -1.139071 0.343013 -1.827167 21 1 0 0.927839 -0.221168 -0.561008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420145 0.000000 3 C 2.511350 1.465709 0.000000 4 C 3.032330 2.544797 1.372879 0.000000 5 O 4.360565 3.669106 2.248914 1.356373 0.000000 6 C 4.731271 3.672444 2.245969 2.187651 1.366134 7 C 3.879885 2.611355 1.444907 2.236470 2.236951 8 H 4.403826 3.006107 2.267093 3.286725 3.278369 9 H 5.809898 4.723693 3.317745 3.181334 2.075630 10 H 3.007693 3.028576 2.255123 1.078884 2.065310 11 C 1.379807 2.433913 3.765814 4.393431 5.712726 12 C 2.385194 2.764129 4.209126 5.151461 6.366468 13 C 2.803833 2.420651 3.729260 4.920431 5.956332 14 C 2.438553 1.411046 2.492763 3.792673 4.719788 15 H 3.382184 2.168476 2.769350 4.129994 4.814967 16 H 3.856421 3.378564 4.550427 5.794498 6.727900 17 N 3.724651 4.228395 5.671523 6.589398 7.817996 18 O 4.693681 4.918586 6.317719 7.367225 8.510036 19 O 4.101355 4.923823 6.357218 7.107680 8.407488 20 H 2.159595 3.428754 4.662104 5.084388 6.435079 21 H 1.085527 2.174491 2.744943 2.746448 4.095517 6 7 8 9 10 6 C 0.000000 7 C 1.356436 0.000000 8 H 2.177933 1.080491 0.000000 9 H 1.079064 2.243076 2.745123 0.000000 10 H 3.181977 3.307995 4.343461 4.095331 0.000000 11 C 6.005336 5.032094 5.377323 7.076696 4.319096 12 C 6.374414 5.209282 5.275657 7.398114 5.316605 13 C 5.679830 4.397749 4.232287 6.625658 5.361795 14 C 4.357067 3.055523 2.933696 5.298451 4.408600 15 H 4.179896 2.834890 2.387996 4.992666 4.915137 16 H 6.302392 4.990656 4.633004 7.168784 6.305771 17 N 7.823341 6.637773 6.625927 8.836550 6.684427 18 O 8.344931 7.088013 6.900497 9.300426 7.588839 19 O 8.577326 7.468901 7.574984 9.625275 7.028729 20 H 6.880325 5.999550 6.414740 7.958405 4.802760 21 H 4.762829 4.187927 4.910265 5.824759 2.364287 11 12 13 14 15 11 C 0.000000 12 C 1.403218 0.000000 13 C 2.453874 1.392527 0.000000 14 C 2.819983 2.407350 1.429577 0.000000 15 H 3.856073 3.370315 2.215356 1.084835 0.000000 16 H 3.409337 2.149327 1.083421 2.212690 2.662673 17 N 2.472328 1.464441 2.451260 3.734328 4.579187 18 O 3.569681 2.312217 2.705595 4.121006 4.790637 19 O 2.727840 2.306654 3.542542 4.679241 5.570397 20 H 1.083084 2.158534 3.423984 3.895472 4.915983 21 H 2.134085 3.374156 3.889304 3.415008 4.262066 16 17 18 19 20 16 H 0.000000 17 N 2.672965 0.000000 18 O 2.411708 1.232675 0.000000 19 O 3.891785 1.231556 2.183105 0.000000 20 H 4.291703 2.677962 3.895099 2.423735 0.000000 21 H 4.938777 4.602772 5.655942 4.771396 2.488689 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6812513 0.3055959 0.2770784 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.1726988355 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 5.97D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.005191 -0.004138 -0.005776 Rot= 0.999994 -0.003083 -0.000175 -0.001217 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.553643489 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001429518 0.007807534 0.004799838 2 6 0.000848888 -0.012698558 -0.000963837 3 6 -0.000849667 -0.011276068 -0.000652605 4 6 -0.000166378 0.001519196 0.000832740 5 8 0.000121014 0.000030743 -0.000151514 6 6 -0.000118137 0.000061722 0.000095324 7 6 0.000180540 -0.001830824 -0.000105069 8 1 0.000320437 0.001048685 0.000047653 9 1 0.000038688 0.000174701 -0.000031372 10 1 0.000239748 -0.000542301 0.000101590 11 6 -0.006819055 -0.008381445 0.001651164 12 6 0.003230913 0.011668158 -0.002392147 13 6 0.016354052 -0.020737425 0.008259429 14 6 -0.007600363 0.021436574 -0.021727804 15 1 0.001575135 0.017854481 0.008632581 16 1 -0.009580726 -0.014825554 0.001944262 17 7 -0.000062668 0.000187010 0.001986429 18 8 0.000172285 0.002228508 -0.001587842 19 8 0.000085099 0.002416685 -0.001509705 20 1 -0.000784194 -0.000314426 0.000311898 21 1 0.001384871 0.004172605 0.000458988 ------------------------------------------------------------------- Cartesian Forces: Max 0.021727804 RMS 0.007086032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021512775 RMS 0.004196266 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.08D-02 DEPred=-4.06D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-01 DXNew= 5.0454D-01 2.1533D+00 Trust test= 1.01D+00 RLast= 7.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00747 0.00809 0.00930 0.01306 0.01512 Eigenvalues --- 0.01713 0.01728 0.01936 0.02032 0.02090 Eigenvalues --- 0.02130 0.02176 0.02205 0.02342 0.02427 Eigenvalues --- 0.02543 0.02620 0.15571 0.15980 0.15986 Eigenvalues --- 0.15996 0.15997 0.16000 0.16047 0.19636 Eigenvalues --- 0.21678 0.22654 0.22911 0.23411 0.24636 Eigenvalues --- 0.24992 0.24997 0.25000 0.25004 0.25703 Eigenvalues --- 0.35312 0.35350 0.35632 0.35634 0.35897 Eigenvalues --- 0.36081 0.36107 0.36118 0.36173 0.37436 Eigenvalues --- 0.41251 0.42793 0.45014 0.45583 0.45946 Eigenvalues --- 0.47764 0.49600 0.51571 0.53386 0.90290 Eigenvalues --- 0.903101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74016894D-02 EMin= 7.47478277D-03 Quartic linear search produced a step of 0.77074. Iteration 1 RMS(Cart)= 0.10041604 RMS(Int)= 0.03441100 Iteration 2 RMS(Cart)= 0.03544317 RMS(Int)= 0.00633766 Iteration 3 RMS(Cart)= 0.00135096 RMS(Int)= 0.00618915 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00618915 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00618915 Iteration 1 RMS(Cart)= 0.00017001 RMS(Int)= 0.00008922 Iteration 2 RMS(Cart)= 0.00009753 RMS(Int)= 0.00009953 Iteration 3 RMS(Cart)= 0.00005595 RMS(Int)= 0.00011305 Iteration 4 RMS(Cart)= 0.00003209 RMS(Int)= 0.00012251 Iteration 5 RMS(Cart)= 0.00001841 RMS(Int)= 0.00012836 Iteration 6 RMS(Cart)= 0.00001056 RMS(Int)= 0.00013183 Iteration 7 RMS(Cart)= 0.00000606 RMS(Int)= 0.00013386 Iteration 8 RMS(Cart)= 0.00000348 RMS(Int)= 0.00013504 Iteration 9 RMS(Cart)= 0.00000199 RMS(Int)= 0.00013572 Iteration 10 RMS(Cart)= 0.00000114 RMS(Int)= 0.00013611 Iteration 11 RMS(Cart)= 0.00000066 RMS(Int)= 0.00013633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68368 -0.00369 0.01637 -0.02832 -0.01073 2.67296 R2 2.60746 0.00409 -0.01250 0.02168 0.01372 2.62118 R3 2.05135 -0.00015 -0.00028 -0.00040 -0.00068 2.05067 R4 2.76979 0.00036 -0.00169 0.00308 0.00139 2.77118 R5 2.66649 -0.00171 0.00504 -0.00682 -0.00501 2.66148 R6 2.59437 0.00003 0.00270 -0.00232 0.00039 2.59475 R7 2.73048 0.00026 0.00097 0.00021 0.00119 2.73167 R8 2.56317 -0.00013 -0.00091 0.00037 -0.00055 2.56263 R9 2.03880 0.00000 -0.00058 0.00054 -0.00004 2.03876 R10 2.58162 -0.00025 0.00067 -0.00139 -0.00072 2.58089 R11 2.56329 -0.00014 -0.00088 0.00039 -0.00048 2.56281 R12 2.03914 -0.00001 -0.00001 -0.00002 -0.00003 2.03910 R13 2.04183 -0.00016 -0.00046 -0.00025 -0.00071 2.04112 R14 2.65170 -0.00263 0.01218 -0.02188 -0.00637 2.64533 R15 2.04673 -0.00028 0.00011 -0.00130 -0.00119 2.04555 R16 2.63149 -0.00044 -0.00185 0.00098 -0.00204 2.62945 R17 2.76739 0.00155 -0.00336 0.00970 0.00633 2.77372 R18 2.70151 -0.02151 -0.16536 0.04510 -0.12502 2.57649 R19 2.04737 0.00004 0.00058 -0.00038 0.00020 2.04757 R20 2.05004 0.00028 -0.00083 0.00199 0.00115 2.05119 R21 2.32942 -0.00009 0.00115 -0.00114 0.00001 2.32943 R22 2.32730 0.00094 -0.00056 0.00213 0.00157 2.32888 A1 2.10733 -0.00022 -0.00638 0.01550 0.00298 2.11031 A2 2.09126 -0.00034 0.00265 -0.01137 -0.00571 2.08555 A3 2.08450 0.00057 0.00383 -0.00402 0.00282 2.08733 A4 2.11119 0.00218 -0.00134 0.00300 0.00876 2.11994 A5 2.07571 -0.00449 0.00917 -0.01337 -0.01910 2.05660 A6 2.09616 0.00230 -0.00793 0.01012 0.00962 2.10578 A7 2.22308 0.00060 0.00235 0.00128 0.00359 2.22667 A8 2.22667 0.00001 -0.00196 0.00191 -0.00008 2.22659 A9 1.83323 -0.00061 -0.00051 -0.00321 -0.00370 1.82953 A10 1.93686 0.00045 -0.00056 0.00357 0.00298 1.93984 A11 2.32892 0.00008 0.00204 -0.00064 0.00136 2.33028 A12 2.01653 -0.00052 -0.00165 -0.00219 -0.00387 2.01266 A13 1.86644 -0.00011 0.00065 -0.00164 -0.00099 1.86544 A14 1.92853 -0.00005 0.00015 -0.00064 -0.00050 1.92803 A15 2.01896 -0.00001 -0.00016 0.00005 -0.00013 2.01884 A16 2.33569 0.00007 0.00004 0.00059 0.00062 2.33631 A17 1.85968 0.00032 0.00025 0.00202 0.00224 1.86192 A18 2.21873 0.00009 -0.00006 0.00127 0.00114 2.21986 A19 2.20464 -0.00040 0.00008 -0.00325 -0.00324 2.20140 A20 2.05899 0.00083 -0.01223 0.02388 0.00781 2.06680 A21 2.13050 0.00030 0.00607 -0.00542 0.00245 2.13295 A22 2.09340 -0.00114 0.00599 -0.01832 -0.01027 2.08313 A23 2.14215 -0.00404 0.01588 -0.02605 -0.01975 2.12240 A24 2.07869 0.00063 -0.00151 -0.00165 0.00159 2.08029 A25 2.06232 0.00341 -0.01438 0.02760 0.01796 2.08028 A26 2.04344 0.00389 0.03959 0.01247 0.03377 2.07721 A27 2.09362 -0.00082 0.00604 -0.01967 -0.00618 2.08744 A28 2.14345 -0.00315 -0.04767 0.01496 -0.02510 2.11834 A29 2.04015 0.00929 0.07163 0.02596 0.07851 2.11866 A30 2.09576 -0.00077 0.00598 -0.01950 -0.00545 2.09031 A31 2.14596 -0.00859 -0.07847 -0.00150 -0.07184 2.07412 A32 2.05551 0.00154 0.00038 0.01687 -0.00728 2.04823 A33 2.04881 0.00048 -0.00452 0.01524 -0.01384 2.03497 A34 2.17694 -0.00170 0.00266 -0.00485 -0.02833 2.14861 D1 -2.91322 -0.00434 -0.05650 -0.03904 -0.09178 -3.00500 D2 0.21105 -0.00555 -0.06894 -0.05580 -0.11860 0.09245 D3 0.24293 -0.00452 -0.06289 -0.04808 -0.10643 0.13650 D4 -2.91599 -0.00573 -0.07533 -0.06485 -0.13325 -3.04924 D5 0.02574 -0.00168 -0.03122 0.00715 -0.01563 0.01011 D6 -3.08977 -0.00111 -0.02102 0.00142 -0.01519 -3.10496 D7 -3.13035 -0.00151 -0.02488 0.01610 -0.00104 -3.13139 D8 0.03732 -0.00094 -0.01467 0.01037 -0.00059 0.03673 D9 0.00000 -0.00047 0.00000 0.00000 -0.00000 0.00000 D10 3.11675 -0.00078 -0.00917 -0.00152 -0.01016 3.10659 D11 -3.12406 0.00082 0.01258 0.01720 0.02785 -3.09621 D12 -0.00731 0.00051 0.00341 0.01568 0.01769 0.01038 D13 -0.45859 0.01061 0.17234 0.09570 0.27080 -0.18780 D14 2.62961 0.00895 0.11612 0.19652 0.30967 2.93927 D15 2.66582 0.00941 0.16001 0.07901 0.24420 2.91002 D16 -0.52916 0.00775 0.10379 0.17983 0.28307 -0.24609 D17 3.11828 -0.00021 -0.01163 0.01103 -0.00037 3.11791 D18 0.02520 -0.00047 -0.00655 -0.00935 -0.01565 0.00955 D19 -0.00293 0.00004 -0.00409 0.01223 0.00794 0.00501 D20 -3.09601 -0.00022 0.00099 -0.00815 -0.00734 -3.10335 D21 -3.12405 0.00028 0.00992 -0.00465 0.00499 -3.11907 D22 0.03447 -0.00034 -0.00186 -0.00717 -0.00935 0.02513 D23 -0.00290 0.00004 0.00239 -0.00586 -0.00327 -0.00617 D24 -3.12756 -0.00058 -0.00938 -0.00838 -0.01760 3.13802 D25 0.00761 -0.00010 0.00421 -0.01388 -0.00956 -0.00195 D26 3.11016 0.00012 0.00022 0.00253 0.00282 3.11299 D27 -0.00955 0.00013 -0.00258 0.00987 0.00730 -0.00225 D28 3.13294 0.00030 0.00343 0.00663 0.00998 -3.14026 D29 0.00772 -0.00010 0.00008 -0.00238 -0.00243 0.00528 D30 3.13255 0.00052 0.01173 0.00017 0.01176 -3.13887 D31 -3.13500 -0.00032 -0.00742 0.00167 -0.00578 -3.14078 D32 -0.01016 0.00030 0.00422 0.00422 0.00841 -0.00175 D33 -0.00373 -0.00117 -0.02381 -0.00001 -0.02201 -0.02574 D34 -3.13835 -0.00080 -0.02084 0.01597 -0.00624 3.13860 D35 3.11235 -0.00171 -0.03379 0.00578 -0.02225 3.09010 D36 -0.02227 -0.00134 -0.03081 0.02176 -0.00648 -0.02875 D37 -0.24774 0.00818 0.14202 0.04272 0.18197 -0.06577 D38 2.81749 0.00683 0.08883 0.15381 0.23779 3.05528 D39 2.88694 0.00779 0.13910 0.02677 0.16614 3.05308 D40 -0.33101 0.00644 0.08590 0.13786 0.22195 -0.10906 D41 -2.99157 0.00229 -0.02453 0.20709 0.17993 -2.81164 D42 0.21345 -0.00285 0.02483 -0.24150 -0.21133 0.00212 D43 0.15668 0.00268 -0.02174 0.22255 0.19547 0.35215 D44 -2.92149 -0.00246 0.02762 -0.22604 -0.19579 -3.11728 D45 0.47160 -0.01087 -0.21088 -0.08038 -0.29674 0.17486 D46 -2.61493 -0.00944 -0.15163 -0.18380 -0.33741 -2.95234 D47 -2.59127 -0.00960 -0.15631 -0.19328 -0.35454 -2.94581 D48 0.60539 -0.00817 -0.09706 -0.29669 -0.39521 0.21018 Item Value Threshold Converged? Maximum Force 0.021511 0.000450 NO RMS Force 0.004216 0.000300 NO Maximum Displacement 0.793791 0.001800 NO RMS Displacement 0.127194 0.001200 NO Predicted change in Energy=-2.969237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031396 0.118769 -0.028346 2 6 0 0.031897 0.126472 1.386101 3 6 0 1.276505 0.003317 2.151767 4 6 0 2.551922 -0.129876 1.660921 5 8 0 3.459662 -0.187137 2.666750 6 6 0 2.762167 -0.086771 3.836666 7 6 0 1.434528 0.035327 3.588284 8 1 0 0.654503 0.134140 4.328858 9 1 0 3.354618 -0.115739 4.738057 10 1 0 2.964062 -0.169998 0.664690 11 6 0 -1.125204 0.396099 -0.742016 12 6 0 -2.291923 0.696595 -0.029245 13 6 0 -2.318140 0.691814 1.361945 14 6 0 -1.200040 0.311383 2.043150 15 1 0 -1.272299 0.136518 3.111978 16 1 0 -3.215222 1.007076 1.881447 17 7 0 -3.524617 0.996454 -0.767460 18 8 0 -4.417058 1.592728 -0.161236 19 8 0 -3.453507 0.961706 -1.997304 20 1 0 -1.157639 0.363479 -1.823495 21 1 0 0.949022 -0.107254 -0.561699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414468 0.000000 3 C 2.513269 1.466446 0.000000 4 C 3.044421 2.547895 1.373083 0.000000 5 O 4.371513 3.672599 2.251145 1.356083 0.000000 6 C 4.736842 3.674931 2.248152 2.186304 1.365751 7 C 3.880175 2.612526 1.445537 2.233962 2.236042 8 H 4.401559 3.007909 2.267978 3.284476 3.276390 9 H 5.815273 4.725966 3.319883 3.180139 2.075198 10 H 3.027245 3.034126 2.255944 1.078863 2.062561 11 C 1.387068 2.437306 3.781067 4.424026 5.742895 12 C 2.394096 2.779996 4.239237 5.196397 6.413275 13 C 2.789553 2.417202 3.744238 4.947935 5.988160 14 C 2.417568 1.408394 2.497995 3.797108 4.727602 15 H 3.400231 2.163256 2.726930 4.098926 4.763867 16 H 3.870003 3.400678 4.610447 5.882282 6.826194 17 N 3.736556 4.247762 5.706048 6.640029 7.872410 18 O 4.688172 4.933290 6.347667 7.406369 8.556175 19 O 4.090463 4.928801 6.364457 7.116132 8.418144 20 H 2.167082 3.431133 4.675199 5.113257 6.464127 21 H 1.085168 2.165565 2.735392 2.740409 4.090547 6 7 8 9 10 6 C 0.000000 7 C 1.356181 0.000000 8 H 2.175615 1.080116 0.000000 9 H 1.079048 2.243111 2.742354 0.000000 10 H 3.179484 3.305909 4.341968 4.092407 0.000000 11 C 6.025707 5.043201 5.380496 7.096618 4.361351 12 C 6.411143 5.235478 5.290637 7.434412 5.371955 13 C 5.704380 4.412491 4.236765 6.650598 5.397271 14 C 4.367414 3.066691 2.948763 5.309413 4.412666 15 H 4.105112 2.750276 2.278896 4.910817 4.902032 16 H 6.383460 5.047551 4.661182 7.251465 6.406992 17 N 7.867338 6.670037 6.646886 8.880967 6.746452 18 O 8.387205 7.122181 6.928864 9.344564 7.633497 19 O 8.588895 7.479964 7.588210 9.637248 7.039329 20 H 6.899639 6.009523 6.417780 7.977724 4.843973 21 H 4.757471 4.180718 4.905360 5.820170 2.359735 11 12 13 14 15 11 C 0.000000 12 C 1.399848 0.000000 13 C 2.436636 1.391445 0.000000 14 C 2.787459 2.373904 1.363421 0.000000 15 H 3.865525 3.349716 2.112996 1.085445 0.000000 16 H 3.409402 2.144673 1.083526 2.138012 2.459071 17 N 2.473511 1.467792 2.466325 3.711134 4.567545 18 O 3.550426 2.310124 2.745393 4.104920 4.766969 19 O 2.704932 2.300613 3.556185 4.671863 5.616348 20 H 1.082457 2.148698 3.406111 3.867229 4.942019 21 H 2.142030 3.381332 3.874695 3.402788 4.299953 16 17 18 19 20 16 H 0.000000 17 N 2.666935 0.000000 18 O 2.441301 1.232680 0.000000 19 O 3.886328 1.232388 2.167432 0.000000 20 H 4.286544 2.668043 3.859789 2.378886 0.000000 21 H 4.954960 4.612370 5.643148 4.752463 2.500348 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7375166 0.3035199 0.2748058 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.6746592613 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.007108 -0.001326 -0.013506 Rot= 0.999995 -0.002776 0.001200 0.001172 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.570319565 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001241967 0.003229470 0.005538376 2 6 0.001613086 -0.002510017 -0.004466195 3 6 0.000210552 -0.004426773 -0.000078441 4 6 -0.000597394 0.000401881 -0.000012586 5 8 -0.000166254 0.000303751 -0.000123015 6 6 -0.000004097 0.000028209 0.000158024 7 6 -0.000344925 -0.001160814 -0.000288279 8 1 0.000217664 0.000236327 0.000365936 9 1 -0.000065965 -0.000029715 0.000028134 10 1 -0.000018457 -0.000604975 -0.000129017 11 6 -0.006080208 -0.005468076 0.002660447 12 6 -0.000848569 -0.009404312 -0.002925834 13 6 -0.020104912 0.002114840 -0.009756660 14 6 0.019297926 -0.002640263 0.013466697 15 1 0.002542467 0.007435728 0.001609931 16 1 -0.002840772 -0.005758978 -0.000712107 17 7 0.021864804 0.048377578 -0.007482754 18 8 -0.010050627 -0.015371661 0.007644380 19 8 -0.006677908 -0.017324337 -0.004320885 20 1 0.000715121 0.000531690 -0.000127820 21 1 0.000096501 0.002040447 -0.001048331 ------------------------------------------------------------------- Cartesian Forces: Max 0.048377578 RMS 0.008976185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024187656 RMS 0.004867702 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.67D-02 DEPred=-2.97D-02 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 8.4853D-01 3.2867D+00 Trust test= 5.62D-01 RLast= 1.10D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.00811 0.01303 0.01481 0.01499 Eigenvalues --- 0.01628 0.01721 0.01935 0.02009 0.02110 Eigenvalues --- 0.02131 0.02152 0.02205 0.02355 0.02429 Eigenvalues --- 0.02548 0.05969 0.15623 0.15993 0.15996 Eigenvalues --- 0.16000 0.16000 0.16017 0.16062 0.20986 Eigenvalues --- 0.22276 0.22654 0.23144 0.23415 0.24907 Eigenvalues --- 0.24974 0.24983 0.25001 0.25151 0.27011 Eigenvalues --- 0.35312 0.35350 0.35632 0.35634 0.35897 Eigenvalues --- 0.36081 0.36107 0.36119 0.36170 0.37436 Eigenvalues --- 0.41424 0.42920 0.45009 0.45633 0.45961 Eigenvalues --- 0.47691 0.49601 0.51572 0.53387 0.90302 Eigenvalues --- 0.903651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63813569D-02 EMin= 6.14081598D-03 Quartic linear search produced a step of -0.12787. Iteration 1 RMS(Cart)= 0.08884347 RMS(Int)= 0.01531832 Iteration 2 RMS(Cart)= 0.01697103 RMS(Int)= 0.00699858 Iteration 3 RMS(Cart)= 0.00081843 RMS(Int)= 0.00695689 Iteration 4 RMS(Cart)= 0.00002347 RMS(Int)= 0.00695686 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00695686 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000300 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67296 -0.00278 0.00137 -0.01902 -0.01749 2.65547 R2 2.62118 0.00261 -0.00175 0.01726 0.01603 2.63721 R3 2.05067 0.00017 0.00009 -0.00011 -0.00002 2.05065 R4 2.77118 -0.00025 -0.00018 0.00128 0.00110 2.77228 R5 2.66148 0.00110 0.00064 -0.00352 -0.00330 2.65818 R6 2.59475 -0.00062 -0.00005 -0.00156 -0.00161 2.59314 R7 2.73167 0.00010 -0.00015 0.00066 0.00051 2.73218 R8 2.56263 -0.00008 0.00007 -0.00016 -0.00009 2.56254 R9 2.03876 0.00013 0.00001 0.00042 0.00042 2.03918 R10 2.58089 0.00007 0.00009 -0.00072 -0.00063 2.58026 R11 2.56281 -0.00012 0.00006 -0.00013 -0.00007 2.56274 R12 2.03910 -0.00001 0.00000 -0.00004 -0.00003 2.03907 R13 2.04112 0.00012 0.00009 -0.00016 -0.00007 2.04105 R14 2.64533 -0.00390 0.00081 -0.01571 -0.01452 2.63081 R15 2.04555 0.00009 0.00015 -0.00078 -0.00063 2.04492 R16 2.62945 0.00286 0.00026 0.00345 0.00359 2.63304 R17 2.77372 0.00098 -0.00081 0.00769 0.00688 2.78061 R18 2.57649 0.02419 0.01599 0.02184 0.03730 2.61379 R19 2.04757 0.00033 -0.00003 0.00049 0.00046 2.04803 R20 2.05119 0.00022 -0.00015 0.00156 0.00141 2.05260 R21 2.32943 0.00360 -0.00000 0.00202 0.00202 2.33145 R22 2.32888 0.00442 -0.00020 0.00451 0.00431 2.33318 A1 2.11031 0.00369 -0.00038 0.01324 0.01257 2.12287 A2 2.08555 -0.00072 0.00073 -0.00554 -0.00466 2.08089 A3 2.08733 -0.00297 -0.00036 -0.00770 -0.00791 2.07942 A4 2.11994 -0.00040 -0.00112 0.00516 0.00471 2.12465 A5 2.05660 -0.00062 0.00244 -0.01694 -0.01574 2.04086 A6 2.10578 0.00104 -0.00123 0.01153 0.01091 2.11670 A7 2.22667 -0.00066 -0.00046 0.00030 -0.00016 2.22651 A8 2.22659 0.00041 0.00001 0.00169 0.00170 2.22829 A9 1.82953 0.00025 0.00047 -0.00195 -0.00148 1.82805 A10 1.93984 -0.00009 -0.00038 0.00203 0.00165 1.94149 A11 2.33028 0.00004 -0.00017 0.00029 0.00011 2.33039 A12 2.01266 0.00006 0.00049 -0.00207 -0.00158 2.01108 A13 1.86544 0.00009 0.00013 -0.00070 -0.00057 1.86487 A14 1.92803 -0.00009 0.00006 -0.00055 -0.00048 1.92755 A15 2.01884 0.00012 0.00002 0.00028 0.00030 2.01914 A16 2.33631 -0.00002 -0.00008 0.00026 0.00018 2.33649 A17 1.86192 -0.00016 -0.00029 0.00118 0.00089 1.86281 A18 2.21986 0.00049 -0.00015 0.00242 0.00227 2.22214 A19 2.20140 -0.00033 0.00041 -0.00358 -0.00317 2.19823 A20 2.06680 0.00321 -0.00100 0.01762 0.01655 2.08335 A21 2.13295 -0.00217 -0.00031 -0.00615 -0.00645 2.12650 A22 2.08313 -0.00102 0.00131 -0.01121 -0.00989 2.07324 A23 2.12240 -0.00122 0.00253 -0.02165 -0.01983 2.10256 A24 2.08029 0.00157 -0.00020 0.00460 0.00477 2.08506 A25 2.08028 -0.00035 -0.00230 0.01692 0.01497 2.09525 A26 2.07721 -0.00168 -0.00432 0.00991 0.00401 2.08122 A27 2.08744 -0.00020 0.00079 -0.01100 -0.00935 2.07809 A28 2.11834 0.00186 0.00321 0.00112 0.00523 2.12357 A29 2.11866 -0.00275 -0.01004 0.02752 0.01558 2.13424 A30 2.09031 0.00060 0.00070 -0.00732 -0.00567 2.08464 A31 2.07412 0.00214 0.00919 -0.02029 -0.01012 2.06400 A32 2.04823 0.00177 0.00093 0.05002 0.01054 2.05877 A33 2.03497 0.00819 0.00177 0.06202 0.02338 2.05835 A34 2.14861 0.00244 0.00362 0.03874 0.00116 2.14977 D1 -3.00500 -0.00205 0.01174 -0.06919 -0.05798 -3.06297 D2 0.09245 -0.00153 0.01517 -0.07555 -0.06082 0.03163 D3 0.13650 -0.00205 0.01361 -0.07549 -0.06230 0.07420 D4 -3.04924 -0.00153 0.01704 -0.08185 -0.06514 -3.11438 D5 0.01011 0.00050 0.00200 -0.00306 -0.00130 0.00881 D6 -3.10496 -0.00048 0.00194 -0.01424 -0.01257 -3.11752 D7 -3.13139 0.00050 0.00013 0.00324 0.00302 -3.12837 D8 0.03673 -0.00048 0.00008 -0.00793 -0.00825 0.02848 D9 0.00000 0.00012 0.00000 0.00000 0.00000 0.00000 D10 3.10659 0.00049 0.00130 0.00127 0.00258 3.10917 D11 -3.09621 -0.00037 -0.00356 0.00725 0.00364 -3.09257 D12 0.01038 -0.00000 -0.00226 0.00852 0.00622 0.01660 D13 -0.18780 0.00430 -0.03463 0.18227 0.14713 -0.04066 D14 2.93927 0.00348 -0.03960 0.17516 0.13489 3.07416 D15 2.91002 0.00477 -0.03123 0.17581 0.14414 3.05417 D16 -0.24609 0.00395 -0.03620 0.16870 0.13190 -0.11419 D17 3.11791 0.00007 0.00005 0.00160 0.00165 3.11956 D18 0.00955 -0.00015 0.00200 -0.00863 -0.00663 0.00292 D19 0.00501 -0.00024 -0.00102 0.00051 -0.00051 0.00450 D20 -3.10335 -0.00046 0.00094 -0.00972 -0.00879 -3.11213 D21 -3.11907 -0.00006 -0.00064 0.00058 -0.00006 -3.11913 D22 0.02513 -0.00026 0.00120 -0.00792 -0.00674 0.01839 D23 -0.00617 0.00023 0.00042 0.00164 0.00206 -0.00411 D24 3.13802 0.00003 0.00225 -0.00686 -0.00462 3.13341 D25 -0.00195 0.00017 0.00122 -0.00245 -0.00123 -0.00317 D26 3.11299 0.00034 -0.00036 0.00579 0.00543 3.11842 D27 -0.00225 -0.00001 -0.00093 0.00354 0.00261 0.00036 D28 -3.14026 -0.00005 -0.00128 0.00364 0.00235 -3.13791 D29 0.00528 -0.00014 0.00031 -0.00322 -0.00291 0.00237 D30 -3.13887 0.00006 -0.00150 0.00518 0.00366 -3.13521 D31 -3.14078 -0.00009 0.00074 -0.00333 -0.00259 3.13981 D32 -0.00175 0.00011 -0.00108 0.00506 0.00398 0.00222 D33 -0.02574 -0.00073 0.00281 -0.01926 -0.01674 -0.04249 D34 3.13860 -0.00084 0.00080 -0.01294 -0.01256 3.12603 D35 3.09010 0.00020 0.00285 -0.00835 -0.00578 3.08432 D36 -0.02875 0.00009 0.00083 -0.00203 -0.00160 -0.03035 D37 -0.06577 0.00290 -0.02327 0.12349 0.09974 0.03397 D38 3.05528 0.00212 -0.03041 0.12532 0.09428 -3.13362 D39 3.05308 0.00303 -0.02124 0.11702 0.09540 -3.13471 D40 -0.10906 0.00225 -0.02838 0.11885 0.08995 -0.01911 D41 -2.81164 -0.01982 -0.02301 -0.25201 -0.27142 -3.08306 D42 0.00212 0.01880 0.02702 0.21968 0.24317 0.24529 D43 0.35215 -0.01991 -0.02499 -0.24534 -0.26680 0.08535 D44 -3.11728 0.01871 0.02504 0.22635 0.24779 -2.86949 D45 0.17486 -0.00465 0.03794 -0.20348 -0.16616 0.00870 D46 -2.95234 -0.00382 0.04315 -0.19654 -0.15409 -3.10643 D47 -2.94581 -0.00383 0.04534 -0.20520 -0.16038 -3.10619 D48 0.21018 -0.00301 0.05054 -0.19826 -0.14831 0.06187 Item Value Threshold Converged? Maximum Force 0.024187 0.000450 NO RMS Force 0.004891 0.000300 NO Maximum Displacement 0.458440 0.001800 NO RMS Displacement 0.096893 0.001200 NO Predicted change in Energy=-2.216298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044638 0.196884 -0.007458 2 6 0 0.053088 0.193440 1.397724 3 6 0 1.291770 0.007530 2.161449 4 6 0 2.558462 -0.180600 1.668383 5 8 0 3.464835 -0.289169 2.671148 6 6 0 2.775230 -0.165203 3.843086 7 6 0 1.454129 0.018591 3.598068 8 1 0 0.683411 0.150598 4.343143 9 1 0 3.367333 -0.227275 4.743011 10 1 0 2.966823 -0.237633 0.671177 11 6 0 -1.117577 0.465681 -0.731733 12 6 0 -2.297527 0.748042 -0.049011 13 6 0 -2.333703 0.713446 1.343433 14 6 0 -1.173367 0.434896 2.042835 15 1 0 -1.226800 0.379114 3.126276 16 1 0 -3.266271 0.929806 1.851433 17 7 0 -3.519555 1.051152 -0.810514 18 8 0 -4.533449 1.359065 -0.178574 19 8 0 -3.528985 0.789591 -2.017120 20 1 0 -1.133016 0.447687 -1.813597 21 1 0 0.965161 -0.010541 -0.543348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405212 0.000000 3 C 2.509054 1.467028 0.000000 4 C 3.044708 2.547560 1.372230 0.000000 5 O 4.371376 3.673491 2.251674 1.356037 0.000000 6 C 4.734335 3.676748 2.249087 2.185534 1.365417 7 C 3.875341 2.614383 1.445806 2.232244 2.235360 8 H 4.397488 3.012413 2.269440 3.283268 3.274948 9 H 5.812674 4.727808 3.320777 3.179590 2.075080 10 H 3.031256 3.033735 2.255398 1.079088 2.061688 11 C 1.395554 2.445232 3.792804 4.437511 5.757421 12 C 2.406499 2.815318 4.279900 5.233779 6.455996 13 C 2.783567 2.443384 3.783057 4.983793 6.032504 14 C 2.396641 1.406649 2.504718 3.800737 4.736240 15 H 3.386746 2.158814 2.722528 4.094745 4.760796 16 H 3.867139 3.430194 4.660734 5.932455 6.889530 17 N 3.752085 4.286696 5.750701 6.678655 7.918341 18 O 4.726396 4.987957 6.421490 7.488459 8.649285 19 O 4.142563 4.984757 6.427421 7.182006 8.488646 20 H 2.170693 3.432793 4.676999 5.113310 6.464993 21 H 1.085157 2.154355 2.724505 2.731169 4.081543 6 7 8 9 10 6 C 0.000000 7 C 1.356142 0.000000 8 H 2.173820 1.080078 0.000000 9 H 1.079030 2.243144 2.739730 0.000000 10 H 3.178516 3.304631 4.341432 4.091497 0.000000 11 C 6.039945 5.055763 5.394182 7.111078 4.375515 12 C 6.458738 5.282821 5.341717 7.483673 5.404036 13 C 5.755126 4.462496 4.291624 6.704021 5.426974 14 C 4.380918 3.081525 2.969826 5.324226 4.413039 15 H 4.101992 2.745896 2.276377 4.907912 4.898403 16 H 6.454879 5.115000 4.734530 7.328354 6.450378 17 N 7.922110 6.726017 6.710894 8.938973 6.777128 18 O 8.480208 7.204928 7.008705 9.442502 7.715283 19 O 8.660068 7.546933 7.655425 9.710438 7.104763 20 H 6.902759 6.013615 6.425972 7.981092 4.842772 21 H 4.747744 4.170283 4.897259 5.810594 2.352295 11 12 13 14 15 11 C 0.000000 12 C 1.392163 0.000000 13 C 2.417987 1.393344 0.000000 14 C 2.775300 2.395332 1.383160 0.000000 15 H 3.860525 3.371203 2.124980 1.086191 0.000000 16 H 3.391908 2.140839 1.083771 2.159124 2.467373 17 N 2.473556 1.471433 2.481890 3.745126 4.605070 18 O 3.573835 2.321526 2.751765 4.132662 4.776637 19 O 2.751731 2.321997 3.567606 4.707226 5.650050 20 H 1.082124 2.135430 3.388085 3.856665 4.941239 21 H 2.144778 3.385992 3.868669 3.385270 4.292162 16 17 18 19 20 16 H 0.000000 17 N 2.676721 0.000000 18 O 2.431241 1.233750 0.000000 19 O 3.879998 1.234667 2.171059 0.000000 20 H 4.267981 2.658179 3.881605 2.428784 0.000000 21 H 4.952195 4.616410 5.678344 4.796828 2.495165 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8058385 0.2987060 0.2703957 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2982891993 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.011144 -0.033793 -0.004930 Rot= 0.999995 0.000842 -0.000229 -0.002935 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.578518144 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002187236 0.000424945 -0.005418146 2 6 -0.001969251 0.003771422 -0.001196123 3 6 0.000062458 -0.001285096 0.000887482 4 6 0.000074803 0.000083162 -0.000935485 5 8 -0.000310510 0.000279142 -0.000306671 6 6 -0.000116702 -0.000005656 0.000145382 7 6 -0.000660788 -0.000445859 -0.000096103 8 1 -0.000081976 -0.000136436 0.000292733 9 1 -0.000110532 -0.000102347 0.000052025 10 1 -0.000170764 -0.000583138 -0.000059352 11 6 0.004303095 -0.001822913 -0.000000785 12 6 0.002767816 0.004146208 -0.000965444 13 6 -0.006710234 0.005206747 -0.002588914 14 6 0.001929536 -0.003489319 0.008508097 15 1 0.000386240 0.002117438 -0.000323534 16 1 0.000292169 -0.000986108 0.000651890 17 7 -0.012372662 -0.026893416 0.001987954 18 8 0.005750886 0.009032505 0.002449868 19 8 0.007941963 0.009444163 -0.000171384 20 1 0.001732283 0.000870867 -0.001101604 21 1 -0.000550594 0.000373688 -0.001811888 ------------------------------------------------------------------- Cartesian Forces: Max 0.026893416 RMS 0.004783498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011491103 RMS 0.002706329 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.20D-03 DEPred=-2.22D-02 R= 3.70D-01 Trust test= 3.70D-01 RLast= 7.07D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.00925 0.01304 0.01470 0.01596 Eigenvalues --- 0.01688 0.01805 0.01933 0.02006 0.02108 Eigenvalues --- 0.02130 0.02184 0.02211 0.02355 0.02429 Eigenvalues --- 0.02549 0.10355 0.15155 0.15980 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16086 0.18602 Eigenvalues --- 0.22187 0.22655 0.23022 0.23415 0.24651 Eigenvalues --- 0.24969 0.24985 0.24987 0.25118 0.26463 Eigenvalues --- 0.35312 0.35351 0.35632 0.35637 0.35897 Eigenvalues --- 0.36081 0.36107 0.36118 0.36288 0.37436 Eigenvalues --- 0.41580 0.42868 0.45005 0.45629 0.45990 Eigenvalues --- 0.47904 0.49601 0.51572 0.53387 0.90240 Eigenvalues --- 0.903081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.95310069D-03 EMin= 8.05158998D-03 Quartic linear search produced a step of -0.28606. Iteration 1 RMS(Cart)= 0.04065243 RMS(Int)= 0.00218040 Iteration 2 RMS(Cart)= 0.00257955 RMS(Int)= 0.00096502 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00096501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096501 Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00001328 Iteration 2 RMS(Cart)= 0.00001452 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00000834 RMS(Int)= 0.00001683 Iteration 4 RMS(Cart)= 0.00000479 RMS(Int)= 0.00001824 Iteration 5 RMS(Cart)= 0.00000275 RMS(Int)= 0.00001911 Iteration 6 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001963 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65547 0.00405 0.00500 0.00295 0.00789 2.66336 R2 2.63721 -0.00699 -0.00459 -0.00836 -0.01323 2.62398 R3 2.05065 0.00036 0.00001 0.00089 0.00090 2.05155 R4 2.77228 -0.00084 -0.00031 -0.00177 -0.00208 2.77020 R5 2.65818 0.00232 0.00094 0.00479 0.00596 2.66414 R6 2.59314 -0.00020 0.00046 -0.00094 -0.00047 2.59267 R7 2.73218 -0.00020 -0.00015 -0.00038 -0.00052 2.73166 R8 2.56254 -0.00020 0.00002 -0.00025 -0.00023 2.56231 R9 2.03918 0.00002 -0.00012 0.00021 0.00009 2.03927 R10 2.58026 0.00051 0.00018 0.00075 0.00091 2.58118 R11 2.56274 -0.00011 0.00002 -0.00012 -0.00010 2.56264 R12 2.03907 -0.00001 0.00001 -0.00003 -0.00002 2.03905 R13 2.04105 0.00024 0.00002 0.00062 0.00064 2.04169 R14 2.63081 0.00193 0.00415 -0.00125 0.00268 2.63349 R15 2.04492 0.00106 0.00018 0.00217 0.00235 2.04727 R16 2.63304 0.00098 -0.00103 0.00391 0.00293 2.63597 R17 2.78061 -0.00504 -0.00197 -0.00862 -0.01058 2.77002 R18 2.61379 0.00356 -0.01067 0.05128 0.04089 2.65468 R19 2.04803 -0.00014 -0.00013 0.00000 -0.00013 2.04790 R20 2.05260 -0.00045 -0.00040 -0.00063 -0.00103 2.05157 R21 2.33145 -0.00122 -0.00058 0.00036 -0.00022 2.33123 R22 2.33318 -0.00189 -0.00123 0.00025 -0.00098 2.33220 A1 2.12287 -0.00083 -0.00359 0.00299 -0.00049 2.12239 A2 2.08089 0.00234 0.00133 0.00931 0.01059 2.09147 A3 2.07942 -0.00151 0.00226 -0.01229 -0.01009 2.06933 A4 2.12465 -0.00175 -0.00135 -0.00645 -0.00825 2.11640 A5 2.04086 0.00406 0.00450 0.01299 0.01802 2.05888 A6 2.11670 -0.00226 -0.00312 -0.00536 -0.00893 2.10776 A7 2.22651 -0.00076 0.00005 -0.00295 -0.00299 2.22352 A8 2.22829 -0.00008 -0.00049 0.00070 0.00013 2.22842 A9 1.82805 0.00086 0.00042 0.00283 0.00319 1.83124 A10 1.94149 -0.00063 -0.00047 -0.00217 -0.00264 1.93884 A11 2.33039 0.00021 -0.00003 0.00054 0.00050 2.33089 A12 2.01108 0.00042 0.00045 0.00180 0.00225 2.01332 A13 1.86487 0.00024 0.00016 0.00099 0.00114 1.86601 A14 1.92755 0.00003 0.00014 0.00021 0.00033 1.92788 A15 2.01914 0.00009 -0.00009 0.00053 0.00045 2.01958 A16 2.33649 -0.00012 -0.00005 -0.00072 -0.00077 2.33572 A17 1.86281 -0.00050 -0.00026 -0.00180 -0.00204 1.86077 A18 2.22214 0.00042 -0.00065 0.00249 0.00184 2.22397 A19 2.19823 0.00008 0.00091 -0.00069 0.00021 2.19844 A20 2.08335 -0.00154 -0.00473 -0.00044 -0.00522 2.07812 A21 2.12650 -0.00076 0.00185 -0.00767 -0.00579 2.12071 A22 2.07324 0.00231 0.00283 0.00816 0.01103 2.08426 A23 2.10256 0.00481 0.00567 0.01188 0.01782 2.12038 A24 2.08506 -0.00142 -0.00136 -0.00217 -0.00370 2.08135 A25 2.09525 -0.00338 -0.00428 -0.00947 -0.01391 2.08135 A26 2.08122 -0.00236 -0.00115 -0.00821 -0.00865 2.07258 A27 2.07809 0.00203 0.00267 0.00420 0.00637 2.08446 A28 2.12357 0.00035 -0.00149 0.00458 0.00258 2.12615 A29 2.13424 -0.00408 -0.00446 -0.01692 -0.02043 2.11381 A30 2.08464 0.00214 0.00162 0.00452 0.00562 2.09026 A31 2.06400 0.00194 0.00290 0.01272 0.01508 2.07908 A32 2.05877 -0.00199 -0.00302 -0.00888 -0.00637 2.05240 A33 2.05835 -0.00216 -0.00669 -0.00019 -0.00134 2.05701 A34 2.14977 0.00769 -0.00033 0.01866 0.02386 2.17363 D1 -3.06297 -0.00141 0.01658 -0.06093 -0.04448 -3.10746 D2 0.03163 -0.00054 0.01740 -0.03281 -0.01549 0.01614 D3 0.07420 -0.00115 0.01782 -0.05838 -0.04067 0.03353 D4 -3.11438 -0.00029 0.01863 -0.03027 -0.01168 -3.12606 D5 0.00881 -0.00021 0.00037 -0.01313 -0.01297 -0.00416 D6 -3.11752 -0.00027 0.00359 -0.01715 -0.01355 -3.13107 D7 -3.12837 -0.00048 -0.00086 -0.01573 -0.01678 3.13804 D8 0.02848 -0.00054 0.00236 -0.01975 -0.01736 0.01112 D9 0.00000 0.00031 -0.00000 0.00000 -0.00001 -0.00000 D10 3.10917 0.00085 -0.00074 0.02779 0.02693 3.13610 D11 -3.09257 -0.00076 -0.00104 -0.02981 -0.03053 -3.12310 D12 0.01660 -0.00023 -0.00178 -0.00203 -0.00359 0.01301 D13 -0.04066 0.00060 -0.04209 0.07168 0.02960 -0.01107 D14 3.07416 0.00092 -0.03859 0.08600 0.04758 3.12174 D15 3.05417 0.00147 -0.04123 0.09962 0.05846 3.11262 D16 -0.11419 0.00180 -0.03773 0.11394 0.07644 -0.03775 D17 3.11956 0.00020 -0.00047 0.01022 0.00969 3.12925 D18 0.00292 -0.00007 0.00190 0.00142 0.00327 0.00620 D19 0.00450 -0.00023 0.00015 -0.01252 -0.01235 -0.00785 D20 -3.11213 -0.00050 0.00251 -0.02131 -0.01877 -3.13090 D21 -3.11913 -0.00022 0.00002 -0.01177 -0.01174 -3.13087 D22 0.01839 -0.00016 0.00193 -0.01180 -0.00986 0.00853 D23 -0.00411 0.00019 -0.00059 0.01092 0.01032 0.00621 D24 3.13341 0.00025 0.00132 0.01089 0.01221 -3.13757 D25 -0.00317 0.00018 0.00035 0.00932 0.00964 0.00647 D26 3.11842 0.00039 -0.00155 0.01636 0.01478 3.13320 D27 0.00036 -0.00004 -0.00075 -0.00183 -0.00258 -0.00222 D28 -3.13791 -0.00016 -0.00067 -0.00677 -0.00744 3.13784 D29 0.00237 -0.00010 0.00083 -0.00577 -0.00492 -0.00255 D30 -3.13521 -0.00016 -0.00105 -0.00575 -0.00678 3.14119 D31 3.13981 0.00005 0.00074 0.00040 0.00115 3.14096 D32 0.00222 -0.00001 -0.00114 0.00043 -0.00071 0.00152 D33 -0.04249 0.00096 0.00479 0.02395 0.02893 -0.01356 D34 3.12603 0.00040 0.00359 0.01388 0.01772 -3.13943 D35 3.08432 0.00099 0.00165 0.02771 0.02935 3.11367 D36 -0.03035 0.00044 0.00046 0.01764 0.01815 -0.01221 D37 0.03397 -0.00101 -0.02853 0.01255 -0.01561 0.01836 D38 -3.13362 -0.00028 -0.02697 0.03707 0.01049 -3.12314 D39 -3.13471 -0.00042 -0.02729 0.02279 -0.00425 -3.13896 D40 -0.01911 0.00031 -0.02573 0.04731 0.02185 0.00273 D41 -3.08306 0.01010 0.07764 -0.02747 0.05010 -3.03296 D42 0.24529 -0.01081 -0.06956 -0.08386 -0.15359 0.09170 D43 0.08535 0.00941 0.07632 -0.03783 0.03865 0.12400 D44 -2.86949 -0.01149 -0.07088 -0.09422 -0.16503 -3.03453 D45 0.00870 0.00019 0.04753 -0.06237 -0.01440 -0.00570 D46 -3.10643 -0.00014 0.04408 -0.07641 -0.03214 -3.13856 D47 -3.10619 -0.00058 0.04588 -0.08753 -0.04121 3.13579 D48 0.06187 -0.00091 0.04243 -0.10157 -0.05894 0.00293 Item Value Threshold Converged? Maximum Force 0.011496 0.000450 NO RMS Force 0.002719 0.000300 NO Maximum Displacement 0.190139 0.001800 NO RMS Displacement 0.040611 0.001200 NO Predicted change in Energy=-3.145359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047131 0.229146 -0.005296 2 6 0 0.052230 0.241134 1.404032 3 6 0 1.289499 0.032630 2.162079 4 6 0 2.546647 -0.190852 1.660120 5 8 0 3.454143 -0.323890 2.658747 6 6 0 2.772617 -0.192521 3.835161 7 6 0 1.454972 0.023312 3.598079 8 1 0 0.689732 0.161793 4.348100 9 1 0 3.366015 -0.279228 4.732178 10 1 0 2.945718 -0.264558 0.660201 11 6 0 -1.112984 0.465484 -0.730798 12 6 0 -2.300683 0.715494 -0.046008 13 6 0 -2.351464 0.717410 1.347963 14 6 0 -1.168057 0.482412 2.067532 15 1 0 -1.201200 0.479731 3.152667 16 1 0 -3.296616 0.898852 1.846138 17 7 0 -3.528333 0.962803 -0.807833 18 8 0 -4.534837 1.296083 -0.177181 19 8 0 -3.479801 0.841498 -2.035045 20 1 0 -1.117141 0.446392 -1.813988 21 1 0 0.967044 0.031977 -0.547036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409388 0.000000 3 C 2.505915 1.465927 0.000000 4 C 3.032752 2.544466 1.371980 0.000000 5 O 4.360126 3.669683 2.249326 1.355914 0.000000 6 C 4.728127 3.674092 2.247117 2.186749 1.365901 7 C 3.874105 2.613231 1.445532 2.234571 2.235974 8 H 4.401082 3.013344 2.270482 3.285990 3.275938 9 H 5.806642 4.725305 3.318823 3.180679 2.075784 10 H 3.014703 3.030063 2.255443 1.079133 2.063056 11 C 1.388552 2.442449 3.785238 4.420426 5.742018 12 C 2.398004 2.804253 4.269819 5.218136 6.443139 13 C 2.796956 2.451066 3.793193 4.991379 6.042146 14 C 2.416079 1.409804 2.500164 3.797143 4.729100 15 H 3.404974 2.164657 2.717488 4.089466 4.749945 16 H 3.880329 3.441340 4.677884 5.946913 6.908557 17 N 3.737146 4.270080 5.735599 6.657859 7.901121 18 O 4.707688 4.965313 6.402448 7.465525 8.630793 19 O 4.115107 4.966178 6.404399 7.144092 8.453956 20 H 2.161966 3.430046 4.666072 5.089091 6.441687 21 H 1.085633 2.165016 2.728238 2.723294 4.073001 6 7 8 9 10 6 C 0.000000 7 C 1.356091 0.000000 8 H 2.174179 1.080417 0.000000 9 H 1.079018 2.242721 2.739435 0.000000 10 H 3.180491 3.307011 4.344174 4.093637 0.000000 11 C 6.031488 5.052632 5.397891 7.103530 4.352115 12 C 6.451848 5.278582 5.343908 7.478770 5.383675 13 C 5.768044 4.475907 4.307947 6.718316 5.431152 14 C 4.371379 3.071421 2.958913 5.313967 4.411540 15 H 4.087657 2.731658 2.259595 4.891863 4.895230 16 H 6.479421 5.139401 4.763826 7.355797 6.459620 17 N 7.911646 6.717740 6.709496 8.931204 6.750916 18 O 8.468395 7.193771 7.004349 9.434345 7.687360 19 O 8.638358 7.533491 7.654511 9.691054 7.055140 20 H 6.888492 6.007099 6.427840 7.967278 4.809770 21 H 4.744907 4.173742 4.904703 5.807066 2.336772 11 12 13 14 15 11 C 0.000000 12 C 1.393582 0.000000 13 C 2.432806 1.394896 0.000000 14 C 2.798924 2.409195 1.404797 0.000000 15 H 3.884493 3.390570 2.153266 1.085644 0.000000 16 H 3.405386 2.146094 1.083703 2.180183 2.504685 17 N 2.467219 1.465832 2.468338 3.750920 4.618925 18 O 3.564472 2.312084 2.725444 4.127470 4.781993 19 O 2.728418 2.315699 3.568372 4.722736 5.677609 20 H 1.083366 2.144515 3.405134 3.882021 4.967478 21 H 2.132655 3.375836 3.882439 3.405512 4.311562 16 17 18 19 20 16 H 0.000000 17 N 2.664835 0.000000 18 O 2.405162 1.233632 0.000000 19 O 3.885926 1.234147 2.184354 0.000000 20 H 4.283848 2.663245 3.883523 2.405646 0.000000 21 H 4.965637 4.598138 5.657336 4.758564 2.474013 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7866667 0.3003015 0.2712337 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.5986355972 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.94D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.007817 0.005578 -0.002818 Rot= 0.999995 -0.002302 0.000817 -0.002078 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581274978 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000545148 0.000357274 -0.001702923 2 6 -0.002999804 0.001980872 0.001104588 3 6 -0.000059330 -0.001496894 0.000417973 4 6 0.000130512 0.001105769 0.000190397 5 8 0.000232582 -0.000581490 0.000241310 6 6 0.000132793 -0.000196472 -0.000122627 7 6 0.000034525 0.000293505 -0.000346421 8 1 0.000168630 0.000035667 0.000070320 9 1 0.000027889 0.000004912 -0.000008620 10 1 -0.000013041 -0.000153964 0.000130236 11 6 0.002044279 -0.001911256 -0.000264845 12 6 -0.001210055 -0.001421907 0.002871100 13 6 0.010047024 -0.001349206 0.004445692 14 6 -0.008369809 0.000809599 -0.007273167 15 1 -0.000790944 0.000589738 -0.000869911 16 1 0.000928849 0.000245653 0.000336873 17 7 -0.001134980 0.002802727 -0.001205354 18 8 0.001209025 -0.001831277 -0.001351819 19 8 -0.000005570 -0.000173251 0.003127808 20 1 0.000219178 0.000542310 0.000197682 21 1 -0.000046605 0.000347692 0.000011708 ------------------------------------------------------------------- Cartesian Forces: Max 0.010047024 RMS 0.002246896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012658260 RMS 0.001441946 Search for a local minimum. Step number 5 out of a maximum of 114 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.76D-03 DEPred=-3.15D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.4270D+00 8.9961D-01 Trust test= 8.76D-01 RLast= 3.00D-01 DXMaxT set to 9.00D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.00921 0.01303 0.01456 0.01568 Eigenvalues --- 0.01688 0.01801 0.01936 0.02014 0.02109 Eigenvalues --- 0.02134 0.02172 0.02200 0.02359 0.02426 Eigenvalues --- 0.02548 0.10070 0.15688 0.15961 0.15998 Eigenvalues --- 0.15999 0.16000 0.16008 0.16048 0.21359 Eigenvalues --- 0.22539 0.22655 0.23367 0.23586 0.24735 Eigenvalues --- 0.24976 0.24987 0.24998 0.25249 0.26153 Eigenvalues --- 0.35312 0.35353 0.35626 0.35649 0.35898 Eigenvalues --- 0.36080 0.36085 0.36107 0.36284 0.37435 Eigenvalues --- 0.41583 0.42981 0.45014 0.45590 0.46199 Eigenvalues --- 0.47210 0.49601 0.51571 0.53393 0.90201 Eigenvalues --- 0.903081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20033264D-03 EMin= 7.82012661D-03 Quartic linear search produced a step of -0.09682. Iteration 1 RMS(Cart)= 0.03643093 RMS(Int)= 0.00050808 Iteration 2 RMS(Cart)= 0.00073095 RMS(Int)= 0.00014017 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00014017 Iteration 1 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000234 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66336 0.00037 -0.00076 0.00268 0.00192 2.66528 R2 2.62398 -0.00223 0.00128 -0.00587 -0.00463 2.61936 R3 2.05155 -0.00011 -0.00009 -0.00016 -0.00024 2.05131 R4 2.77020 0.00099 0.00020 0.00204 0.00225 2.77245 R5 2.66414 -0.00185 -0.00058 -0.00339 -0.00393 2.66021 R6 2.59267 0.00019 0.00005 0.00046 0.00051 2.59318 R7 2.73166 -0.00005 0.00005 -0.00006 -0.00001 2.73165 R8 2.56231 0.00017 0.00002 0.00011 0.00014 2.56245 R9 2.03927 -0.00011 -0.00001 -0.00031 -0.00032 2.03895 R10 2.58118 -0.00028 -0.00009 -0.00033 -0.00042 2.58076 R11 2.56264 0.00020 0.00001 0.00020 0.00020 2.56284 R12 2.03905 0.00001 0.00000 0.00001 0.00001 2.03906 R13 2.04169 -0.00007 -0.00006 -0.00012 -0.00018 2.04151 R14 2.63349 0.00127 -0.00026 0.00406 0.00376 2.63725 R15 2.04727 -0.00021 -0.00023 -0.00003 -0.00026 2.04700 R16 2.63597 -0.00207 -0.00028 -0.00402 -0.00431 2.63166 R17 2.77002 -0.00022 0.00102 -0.00294 -0.00191 2.76811 R18 2.65468 -0.01266 -0.00396 -0.05926 -0.06319 2.59150 R19 2.04790 -0.00061 0.00001 -0.00159 -0.00158 2.04633 R20 2.05157 -0.00085 0.00010 -0.00234 -0.00224 2.04933 R21 2.33123 -0.00217 0.00002 -0.00243 -0.00241 2.32882 R22 2.33220 -0.00309 0.00010 -0.00347 -0.00338 2.32882 A1 2.12239 -0.00165 0.00005 -0.00783 -0.00781 2.11458 A2 2.09147 0.00087 -0.00102 0.00606 0.00503 2.09650 A3 2.06933 0.00078 0.00098 0.00177 0.00274 2.07207 A4 2.11640 -0.00017 0.00080 0.00027 0.00095 2.11735 A5 2.05888 0.00020 -0.00175 0.00002 -0.00174 2.05714 A6 2.10776 -0.00002 0.00086 0.00016 0.00091 2.10867 A7 2.22352 0.00005 0.00029 0.00007 0.00035 2.22387 A8 2.22842 0.00035 -0.00001 0.00110 0.00108 2.22949 A9 1.83124 -0.00040 -0.00031 -0.00112 -0.00143 1.82981 A10 1.93884 0.00035 0.00026 0.00114 0.00135 1.94019 A11 2.33089 -0.00011 -0.00005 0.00012 0.00001 2.33090 A12 2.01332 -0.00023 -0.00022 -0.00095 -0.00123 2.01209 A13 1.86601 -0.00023 -0.00011 -0.00075 -0.00086 1.86515 A14 1.92788 0.00007 -0.00003 0.00024 0.00020 1.92808 A15 2.01958 -0.00006 -0.00004 -0.00018 -0.00022 2.01937 A16 2.33572 -0.00001 0.00007 -0.00006 0.00002 2.33574 A17 1.86077 0.00020 0.00020 0.00058 0.00076 1.86153 A18 2.22397 0.00006 -0.00018 0.00108 0.00090 2.22487 A19 2.19844 -0.00027 -0.00002 -0.00164 -0.00166 2.19678 A20 2.07812 -0.00139 0.00051 -0.00619 -0.00581 2.07231 A21 2.12071 0.00059 0.00056 0.00140 0.00191 2.12262 A22 2.08426 0.00081 -0.00107 0.00508 0.00396 2.08823 A23 2.12038 0.00013 -0.00173 0.00218 0.00035 2.12074 A24 2.08135 0.00001 0.00036 -0.00049 -0.00019 2.08116 A25 2.08135 -0.00013 0.00135 -0.00136 -0.00008 2.08127 A26 2.07258 0.00107 0.00084 0.00299 0.00373 2.07630 A27 2.08446 0.00018 -0.00062 0.00520 0.00441 2.08887 A28 2.12615 -0.00125 -0.00025 -0.00820 -0.00862 2.11753 A29 2.11381 0.00165 0.00198 0.00945 0.01125 2.12507 A30 2.09026 0.00012 -0.00054 0.00535 0.00448 2.09474 A31 2.07908 -0.00177 -0.00146 -0.01446 -0.01623 2.06285 A32 2.05240 0.00087 0.00062 0.00162 0.00286 2.05526 A33 2.05701 -0.00069 0.00013 -0.00518 -0.00442 2.05259 A34 2.17363 -0.00015 -0.00231 0.00317 0.00149 2.17512 D1 -3.10746 -0.00069 0.00431 -0.05429 -0.04987 3.12585 D2 0.01614 -0.00033 0.00150 -0.02590 -0.02440 -0.00825 D3 0.03353 -0.00055 0.00394 -0.04466 -0.04072 -0.00719 D4 -3.12606 -0.00018 0.00113 -0.01627 -0.01524 -3.14129 D5 -0.00416 0.00025 0.00126 0.01862 0.01971 0.01555 D6 -3.13107 -0.00011 0.00131 -0.00445 -0.00328 -3.13435 D7 3.13804 0.00011 0.00162 0.00911 0.01067 -3.13448 D8 0.01112 -0.00025 0.00168 -0.01396 -0.01231 -0.00119 D9 -0.00000 0.00026 0.00000 0.00000 0.00000 -0.00000 D10 3.13610 0.00022 -0.00261 0.01301 0.01041 -3.13667 D11 -3.12310 -0.00011 0.00296 -0.02918 -0.02620 3.13388 D12 0.01301 -0.00015 0.00035 -0.01617 -0.01579 -0.00279 D13 -0.01107 0.00005 -0.00287 0.00316 0.00035 -0.01072 D14 3.12174 0.00025 -0.00461 0.04881 0.04452 -3.11692 D15 3.11262 0.00041 -0.00566 0.03140 0.02570 3.13832 D16 -0.03775 0.00061 -0.00740 0.07705 0.06987 0.03211 D17 3.12925 0.00034 -0.00094 0.02176 0.02082 -3.13312 D18 0.00620 -0.00011 -0.00032 -0.00099 -0.00132 0.00488 D19 -0.00785 0.00037 0.00120 0.01110 0.01230 0.00445 D20 -3.13090 -0.00008 0.00182 -0.01166 -0.00984 -3.14074 D21 -3.13087 -0.00027 0.00114 -0.01891 -0.01777 3.13455 D22 0.00853 -0.00009 0.00095 -0.01277 -0.01180 -0.00327 D23 0.00621 -0.00030 -0.00100 -0.00821 -0.00921 -0.00300 D24 -3.13757 -0.00012 -0.00118 -0.00207 -0.00325 -3.14082 D25 0.00647 -0.00030 -0.00093 -0.00972 -0.01066 -0.00418 D26 3.13320 0.00006 -0.00143 0.00854 0.00710 3.14029 D27 -0.00222 0.00009 0.00025 0.00410 0.00434 0.00212 D28 3.13784 0.00010 0.00072 0.00266 0.00339 3.14122 D29 -0.00255 0.00013 0.00048 0.00265 0.00313 0.00059 D30 3.14119 -0.00005 0.00066 -0.00338 -0.00271 3.13848 D31 3.14096 0.00012 -0.00011 0.00444 0.00432 -3.13790 D32 0.00152 -0.00006 0.00007 -0.00159 -0.00152 -0.00000 D33 -0.01356 0.00010 -0.00280 0.01203 0.00910 -0.00446 D34 -3.13943 -0.00017 -0.00172 -0.01189 -0.01364 3.13011 D35 3.11367 0.00046 -0.00284 0.03458 0.03161 -3.13791 D36 -0.01221 0.00018 -0.00176 0.01066 0.00887 -0.00334 D37 0.01836 -0.00032 0.00151 -0.03371 -0.03224 -0.01388 D38 -3.12314 -0.00034 -0.00102 0.00135 0.00053 -3.12261 D39 -3.13896 -0.00005 0.00041 -0.00978 -0.00949 3.13474 D40 0.00273 -0.00007 -0.00212 0.02528 0.02328 0.02601 D41 -3.03296 -0.00123 -0.00485 -0.03978 -0.04466 -3.07762 D42 0.09170 0.00058 0.01487 -0.06364 -0.04882 0.04289 D43 0.12400 -0.00149 -0.00374 -0.06319 -0.06689 0.05711 D44 -3.03453 0.00032 0.01598 -0.08705 -0.07104 -3.10557 D45 -0.00570 0.00025 0.00139 0.02583 0.02725 0.02154 D46 -3.13856 0.00004 0.00311 -0.01963 -0.01625 3.12837 D47 3.13579 0.00027 0.00399 -0.01010 -0.00608 3.12971 D48 0.00293 0.00006 0.00571 -0.05556 -0.04958 -0.04665 Item Value Threshold Converged? Maximum Force 0.012658 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.185286 0.001800 NO RMS Displacement 0.036466 0.001200 NO Predicted change in Energy=-6.574395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058355 0.264250 -0.018146 2 6 0 0.058103 0.280183 1.392167 3 6 0 1.288709 0.051639 2.157547 4 6 0 2.544499 -0.195954 1.662814 5 8 0 3.440640 -0.368278 2.665782 6 6 0 2.755422 -0.224704 3.838359 7 6 0 1.446241 0.031736 3.594327 8 1 0 0.681322 0.185191 4.341615 9 1 0 3.339886 -0.335961 4.738535 10 1 0 2.947152 -0.280907 0.665409 11 6 0 -1.109643 0.462230 -0.737776 12 6 0 -2.295296 0.698608 -0.040659 13 6 0 -2.326688 0.733545 1.351164 14 6 0 -1.165752 0.513938 2.047319 15 1 0 -1.201951 0.556388 3.130344 16 1 0 -3.266382 0.901848 1.862295 17 7 0 -3.533439 0.923730 -0.790339 18 8 0 -4.550169 1.198034 -0.150243 19 8 0 -3.478848 0.847587 -2.019133 20 1 0 -1.119199 0.444931 -1.820824 21 1 0 0.981671 0.087068 -0.560746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410403 0.000000 3 C 2.508508 1.467116 0.000000 4 C 3.036170 2.546001 1.372250 0.000000 5 O 4.363876 3.672077 2.250653 1.355990 0.000000 6 C 4.731372 3.676180 2.247831 2.185935 1.365677 7 C 3.876886 2.614987 1.445527 2.233552 2.236031 8 H 4.404754 3.016069 2.270884 3.285221 3.275451 9 H 5.809881 4.727358 3.319497 3.179984 2.075451 10 H 3.018210 3.031436 2.255548 1.078965 2.062198 11 C 1.386104 2.435863 3.782006 4.421402 5.742737 12 C 2.393501 2.786854 4.253912 5.208232 6.431487 13 C 2.789924 2.427848 3.766476 4.968859 6.017001 14 C 2.413904 1.407724 2.500050 3.797072 4.730713 15 H 3.403925 2.164552 2.721120 4.093354 4.756519 16 H 3.872527 3.414628 4.643154 5.917035 6.873351 17 N 3.732584 4.251666 5.718714 6.649285 7.889983 18 O 4.704030 4.945468 6.382211 7.454173 8.616052 19 O 4.105610 4.946609 6.388097 7.136275 8.444292 20 H 2.160770 3.425857 4.666919 5.095994 6.448494 21 H 1.085504 2.168903 2.735807 2.732536 4.082200 6 7 8 9 10 6 C 0.000000 7 C 1.356197 0.000000 8 H 2.173286 1.080319 0.000000 9 H 1.079024 2.242835 2.738085 0.000000 10 H 3.179235 3.305910 4.343470 4.092387 0.000000 11 C 6.029231 5.048265 5.393007 7.101085 4.356463 12 C 6.434986 5.258986 5.322422 7.460986 5.379707 13 C 5.738660 4.445144 4.276870 6.687914 5.414126 14 C 4.373674 3.073802 2.963706 5.316555 4.411059 15 H 4.095386 2.739244 2.269731 4.900087 4.898166 16 H 6.437086 5.095669 4.716460 7.310794 6.437348 17 N 7.892625 6.694636 6.681812 8.910549 6.750438 18 O 8.444217 7.165123 6.969300 9.407777 7.685205 19 O 8.621261 7.512193 7.629214 9.672745 7.055051 20 H 6.891114 6.006335 6.425340 7.969845 4.821141 21 H 4.753475 4.181329 4.912533 5.815713 2.345630 11 12 13 14 15 11 C 0.000000 12 C 1.395572 0.000000 13 C 2.432792 1.392615 0.000000 14 C 2.786140 2.381097 1.371361 0.000000 15 H 3.870367 3.357215 2.112321 1.084461 0.000000 16 H 3.406634 2.146053 1.082869 2.144144 2.447278 17 N 2.467900 1.464820 2.465452 3.718356 4.576302 18 O 3.567047 2.312117 2.722837 4.092865 4.731229 19 O 2.720939 2.310271 3.563619 4.690178 5.637923 20 H 1.083228 2.148614 3.406293 3.869039 4.953114 21 H 2.132060 3.373868 3.875379 3.405238 4.314233 16 17 18 19 20 16 H 0.000000 17 N 2.666133 0.000000 18 O 2.405440 1.232358 0.000000 19 O 3.887617 1.232360 2.182497 0.000000 20 H 4.287718 2.668277 3.889673 2.401958 0.000000 21 H 4.957917 4.597709 5.657208 4.754104 2.475786 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7910211 0.3017753 0.2723599 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.0092626351 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.82D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000768 -0.003062 0.001710 Rot= 0.999996 -0.001689 -0.000095 -0.002194 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581255643 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001019350 -0.001062018 0.001783409 2 6 0.001780669 -0.000697281 -0.001091307 3 6 0.000064924 0.000462940 0.000012304 4 6 -0.000043490 -0.000434265 -0.000109350 5 8 0.000023394 0.000510795 -0.000022638 6 6 0.000000664 -0.000164407 0.000064151 7 6 -0.000109995 -0.000229567 -0.000042858 8 1 -0.000017408 0.000027431 0.000018228 9 1 -0.000005769 0.000062760 0.000019423 10 1 -0.000041893 -0.000051976 -0.000060600 11 6 -0.001888378 0.001030745 0.000007110 12 6 -0.000711483 -0.000189853 -0.002677248 13 6 -0.012765155 -0.000456695 -0.007008739 14 6 0.012241294 0.000705349 0.009319500 15 1 0.001104841 -0.001463390 0.000662756 16 1 -0.000342529 0.001327033 -0.000641319 17 7 0.000987773 0.002780520 -0.000383253 18 8 -0.000195405 -0.001380257 -0.000448123 19 8 -0.000959379 -0.000768391 0.000091722 20 1 -0.000212550 0.000047988 0.000238513 21 1 0.000070522 -0.000057462 0.000268320 ------------------------------------------------------------------- Cartesian Forces: Max 0.012765155 RMS 0.002793421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016454762 RMS 0.001758818 Search for a local minimum. Step number 6 out of a maximum of 114 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 1.93D-05 DEPred=-6.57D-04 R=-2.94D-02 Trust test=-2.94D-02 RLast= 2.02D-01 DXMaxT set to 4.50D-01 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00735 0.01025 0.01311 0.01496 0.01662 Eigenvalues --- 0.01683 0.01785 0.01935 0.02055 0.02108 Eigenvalues --- 0.02140 0.02167 0.02199 0.02374 0.02426 Eigenvalues --- 0.02550 0.10294 0.15916 0.15973 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16090 0.21925 Eigenvalues --- 0.22655 0.22797 0.23391 0.23655 0.24951 Eigenvalues --- 0.24978 0.24999 0.25069 0.25323 0.35258 Eigenvalues --- 0.35312 0.35609 0.35636 0.35897 0.36042 Eigenvalues --- 0.36082 0.36107 0.36240 0.37436 0.41114 Eigenvalues --- 0.41516 0.42926 0.45008 0.45739 0.46301 Eigenvalues --- 0.49601 0.51568 0.51798 0.53397 0.89484 Eigenvalues --- 0.903151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.34003985D-04 EMin= 7.35326111D-03 Quartic linear search produced a step of -0.50116. Iteration 1 RMS(Cart)= 0.01381268 RMS(Int)= 0.00020402 Iteration 2 RMS(Cart)= 0.00020257 RMS(Int)= 0.00005841 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005841 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66528 -0.00047 -0.00096 -0.00012 -0.00112 2.66416 R2 2.61936 0.00303 0.00232 0.00017 0.00243 2.62179 R3 2.05131 -0.00006 0.00012 -0.00024 -0.00012 2.05119 R4 2.77245 -0.00020 -0.00113 0.00134 0.00021 2.77266 R5 2.66021 0.00070 0.00197 -0.00172 0.00027 2.66048 R6 2.59318 -0.00002 -0.00026 0.00015 -0.00011 2.59307 R7 2.73165 -0.00004 0.00000 -0.00015 -0.00015 2.73150 R8 2.56245 0.00001 -0.00007 0.00019 0.00012 2.56257 R9 2.03895 0.00004 0.00016 -0.00012 0.00004 2.03899 R10 2.58076 0.00008 0.00021 -0.00025 -0.00003 2.58072 R11 2.56284 0.00001 -0.00010 0.00022 0.00012 2.56296 R12 2.03906 0.00001 -0.00001 0.00002 0.00001 2.03907 R13 2.04151 0.00003 0.00009 -0.00005 0.00005 2.04155 R14 2.63725 -0.00063 -0.00188 0.00080 -0.00110 2.63615 R15 2.04700 -0.00024 0.00013 -0.00057 -0.00044 2.04656 R16 2.63166 0.00156 0.00216 -0.00093 0.00127 2.63293 R17 2.76811 0.00062 0.00096 0.00001 0.00097 2.76908 R18 2.59150 0.01645 0.03167 0.00250 0.03422 2.62571 R19 2.04633 0.00020 0.00079 -0.00079 -0.00000 2.04632 R20 2.04933 0.00057 0.00112 -0.00068 0.00044 2.04977 R21 2.32882 -0.00038 0.00121 -0.00173 -0.00053 2.32829 R22 2.32882 -0.00009 0.00169 -0.00216 -0.00047 2.32836 A1 2.11458 0.00199 0.00391 0.00008 0.00397 2.11855 A2 2.09650 -0.00127 -0.00252 -0.00021 -0.00272 2.09379 A3 2.07207 -0.00072 -0.00138 0.00013 -0.00123 2.07084 A4 2.11735 0.00005 -0.00048 -0.00044 -0.00089 2.11646 A5 2.05714 -0.00021 0.00087 0.00020 0.00116 2.05830 A6 2.10867 0.00016 -0.00045 0.00016 -0.00027 2.10840 A7 2.22387 -0.00009 -0.00018 -0.00017 -0.00034 2.22353 A8 2.22949 -0.00003 -0.00054 0.00080 0.00027 2.22977 A9 1.82981 0.00011 0.00072 -0.00065 0.00007 1.82988 A10 1.94019 -0.00010 -0.00068 0.00065 -0.00000 1.94019 A11 2.33090 -0.00000 -0.00000 -0.00027 -0.00024 2.33066 A12 2.01209 0.00010 0.00062 -0.00040 0.00025 2.01234 A13 1.86515 0.00006 0.00043 -0.00046 -0.00003 1.86512 A14 1.92808 -0.00003 -0.00010 0.00007 -0.00002 1.92805 A15 2.01937 0.00004 0.00011 -0.00003 0.00008 2.01944 A16 2.33574 -0.00001 -0.00001 -0.00004 -0.00005 2.33569 A17 1.86153 -0.00003 -0.00038 0.00037 -0.00000 1.86153 A18 2.22487 0.00002 -0.00045 0.00054 0.00009 2.22496 A19 2.19678 0.00002 0.00083 -0.00091 -0.00008 2.19670 A20 2.07231 0.00196 0.00291 0.00076 0.00371 2.07602 A21 2.12262 -0.00075 -0.00096 -0.00047 -0.00139 2.12123 A22 2.08823 -0.00120 -0.00199 -0.00035 -0.00230 2.08592 A23 2.12074 -0.00109 -0.00018 -0.00159 -0.00164 2.11910 A24 2.08116 0.00037 0.00010 0.00052 0.00061 2.08177 A25 2.08127 0.00072 0.00004 0.00100 0.00103 2.08230 A26 2.07630 -0.00061 -0.00187 0.00117 -0.00077 2.07553 A27 2.08887 -0.00053 -0.00221 0.00004 -0.00248 2.08639 A28 2.11753 0.00116 0.00432 -0.00035 0.00366 2.12119 A29 2.12507 -0.00203 -0.00564 -0.00057 -0.00621 2.11885 A30 2.09474 -0.00039 -0.00225 -0.00006 -0.00250 2.09224 A31 2.06285 0.00245 0.00813 0.00128 0.00921 2.07206 A32 2.05526 0.00004 -0.00143 0.00176 0.00025 2.05551 A33 2.05259 0.00090 0.00222 -0.00035 0.00179 2.05438 A34 2.17512 -0.00090 -0.00074 -0.00100 -0.00182 2.17330 D1 3.12585 0.00032 0.02499 -0.02136 0.00360 3.12946 D2 -0.00825 0.00021 0.01223 -0.00897 0.00323 -0.00502 D3 -0.00719 0.00007 0.02041 -0.02101 -0.00061 -0.00780 D4 -3.14129 -0.00003 0.00764 -0.00862 -0.00098 3.14091 D5 0.01555 -0.00036 -0.00988 -0.00011 -0.00997 0.00558 D6 -3.13435 -0.00014 0.00164 -0.00781 -0.00613 -3.14049 D7 -3.13448 -0.00012 -0.00535 -0.00046 -0.00582 -3.14030 D8 -0.00119 0.00009 0.00617 -0.00816 -0.00198 -0.00317 D9 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 D10 -3.13667 -0.00004 -0.00522 0.00422 -0.00101 -3.13768 D11 3.13388 0.00007 0.01313 -0.01275 0.00039 3.13427 D12 -0.00279 0.00006 0.00791 -0.00854 -0.00062 -0.00341 D13 -0.01072 0.00030 -0.00018 0.01156 0.01134 0.00062 D14 -3.11692 -0.00050 -0.02231 -0.01036 -0.03268 3.13358 D15 3.13832 0.00020 -0.01288 0.02388 0.01097 -3.13389 D16 0.03211 -0.00060 -0.03502 0.00197 -0.03304 -0.00093 D17 -3.13312 -0.00025 -0.01043 0.00719 -0.00324 -3.13636 D18 0.00488 -0.00002 0.00066 -0.00139 -0.00073 0.00415 D19 0.00445 -0.00024 -0.00616 0.00375 -0.00242 0.00203 D20 -3.14074 -0.00002 0.00493 -0.00484 0.00010 -3.14065 D21 3.13455 0.00017 0.00890 -0.00716 0.00174 3.13629 D22 -0.00327 0.00003 0.00591 -0.00522 0.00069 -0.00258 D23 -0.00300 0.00016 0.00462 -0.00370 0.00092 -0.00209 D24 -3.14082 0.00003 0.00163 -0.00176 -0.00013 -3.14095 D25 -0.00418 0.00023 0.00534 -0.00236 0.00298 -0.00120 D26 3.14029 0.00005 -0.00356 0.00452 0.00097 3.14126 D27 0.00212 -0.00012 -0.00218 -0.00017 -0.00234 -0.00022 D28 3.14122 -0.00004 -0.00170 0.00136 -0.00033 3.14089 D29 0.00059 -0.00003 -0.00157 0.00244 0.00087 0.00145 D30 3.13848 0.00010 0.00136 0.00054 0.00190 3.14038 D31 -3.13790 -0.00013 -0.00217 0.00053 -0.00164 -3.13954 D32 -0.00000 0.00000 0.00076 -0.00137 -0.00061 -0.00062 D33 -0.00446 0.00013 -0.00456 0.00725 0.00273 -0.00172 D34 3.13011 0.00025 0.00684 -0.00452 0.00236 3.13247 D35 -3.13791 -0.00008 -0.01584 0.01479 -0.00103 -3.13894 D36 -0.00334 0.00004 -0.00444 0.00302 -0.00140 -0.00474 D37 -0.01388 0.00036 0.01616 -0.00484 0.01134 -0.00254 D38 -3.12261 -0.00045 -0.00027 -0.03424 -0.03448 3.12610 D39 3.13474 0.00024 0.00476 0.00693 0.01172 -3.13673 D40 0.02601 -0.00057 -0.01167 -0.02247 -0.03411 -0.00809 D41 -3.07762 -0.00146 0.02238 -0.05983 -0.03745 -3.11507 D42 0.04289 0.00094 0.02447 -0.03964 -0.01517 0.02771 D43 0.05711 -0.00135 0.03352 -0.07134 -0.03783 0.01928 D44 -3.10557 0.00105 0.03560 -0.05115 -0.01555 -3.12112 D45 0.02154 -0.00057 -0.01365 -0.00481 -0.01848 0.00306 D46 3.12837 0.00016 0.00814 0.01670 0.02482 -3.13000 D47 3.12971 0.00022 0.00305 0.02510 0.02818 -3.12530 D48 -0.04665 0.00095 0.02485 0.04660 0.07147 0.02482 Item Value Threshold Converged? Maximum Force 0.016455 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.072011 0.001800 NO RMS Displacement 0.013812 0.001200 NO Predicted change in Energy=-4.386377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055231 0.262205 -0.011086 2 6 0 0.058230 0.281237 1.398594 3 6 0 1.290672 0.050708 2.160631 4 6 0 2.543969 -0.201451 1.662058 5 8 0 3.443926 -0.370360 2.662271 6 6 0 2.762928 -0.223655 3.836898 7 6 0 1.453254 0.034329 3.596815 8 1 0 0.691462 0.191900 4.346474 9 1 0 3.350606 -0.332251 4.735314 10 1 0 2.942574 -0.290037 0.663320 11 6 0 -1.111352 0.465749 -0.733933 12 6 0 -2.300942 0.700049 -0.044023 13 6 0 -2.338904 0.731121 1.348401 14 6 0 -1.162748 0.520282 2.057502 15 1 0 -1.198020 0.534328 3.141530 16 1 0 -3.276355 0.929932 1.852647 17 7 0 -3.535173 0.927412 -0.800453 18 8 0 -4.564095 1.159927 -0.163843 19 8 0 -3.472247 0.871500 -2.029688 20 1 0 -1.116694 0.450646 -1.816810 21 1 0 0.978311 0.081531 -0.552810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409812 0.000000 3 C 2.507469 1.467228 0.000000 4 C 3.034503 2.545840 1.372193 0.000000 5 O 4.362365 3.672110 2.250654 1.356053 0.000000 6 C 4.730187 3.676362 2.247818 2.185947 1.365660 7 C 3.875996 2.615192 1.445450 2.233503 2.236050 8 H 4.404323 3.016448 2.270880 3.285209 3.275474 9 H 5.808717 4.727558 3.319484 3.180043 2.075492 10 H 3.016049 3.030912 2.255400 1.078986 2.062428 11 C 1.387391 2.439189 3.784242 4.421234 5.743156 12 C 2.396735 2.796826 4.264016 5.215034 6.439977 13 C 2.792843 2.439501 3.781072 4.981016 6.031636 14 C 2.414359 1.407866 2.500081 3.796976 4.730796 15 H 3.403480 2.163342 2.718389 4.090562 4.753505 16 H 3.875413 3.427306 4.661076 5.932329 6.892636 17 N 3.735853 4.262147 5.729346 6.655393 7.898259 18 O 4.708228 4.957741 6.396237 7.464036 8.628853 19 O 4.109634 4.956389 6.396708 7.139682 8.449269 20 H 2.160916 3.427531 4.666412 5.091975 6.444802 21 H 1.085443 2.166659 2.731535 2.727087 4.076789 6 7 8 9 10 6 C 0.000000 7 C 1.356261 0.000000 8 H 2.173321 1.080344 0.000000 9 H 1.079032 2.242879 2.738060 0.000000 10 H 3.179352 3.305856 4.343431 4.092604 0.000000 11 C 6.031404 5.051605 5.397747 7.103418 4.354062 12 C 6.446515 5.271894 5.337524 7.473131 5.382849 13 C 5.756119 4.463333 4.296780 6.706151 5.422741 14 C 4.373857 3.073939 2.964005 5.316752 4.410672 15 H 4.092333 2.736154 2.267001 4.897051 4.895470 16 H 6.460725 5.119905 4.744201 7.336177 6.448093 17 N 7.905445 6.709543 6.700469 8.924428 6.751742 18 O 8.462003 7.184567 6.992919 9.427132 7.690038 19 O 8.630968 7.524556 7.645507 9.683263 7.053467 20 H 6.889889 6.007103 6.428254 7.968691 4.814283 21 H 4.748425 4.176983 4.908915 5.810616 2.339950 11 12 13 14 15 11 C 0.000000 12 C 1.394990 0.000000 13 C 2.431753 1.393288 0.000000 14 C 2.792441 2.396708 1.389468 0.000000 15 H 3.877039 3.375152 2.134398 1.084693 0.000000 16 H 3.404864 2.145142 1.082868 2.162664 2.477337 17 N 2.468292 1.465335 2.467218 3.736584 4.599568 18 O 3.567677 2.312511 2.724377 4.112503 4.758920 19 O 2.723497 2.311756 3.565902 4.707681 5.659266 20 H 1.082995 2.146490 3.404560 3.875212 4.959714 21 H 2.132398 3.375638 3.878207 3.404462 4.311565 16 17 18 19 20 16 H 0.000000 17 N 2.665695 0.000000 18 O 2.403623 1.232078 0.000000 19 O 3.887713 1.232114 2.180987 0.000000 20 H 4.284713 2.666333 3.888439 2.402304 0.000000 21 H 4.960665 4.598737 5.659726 4.755280 2.474467 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7924249 0.3008488 0.2715957 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2700806883 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.003308 0.003755 -0.001909 Rot= 0.999989 -0.003148 0.000402 -0.003367 Ang= -0.53 deg. B after Tr= 0.002648 0.007209 -0.003693 Rot= 0.999998 -0.001539 0.000511 -0.001212 Ang= -0.23 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581674452 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022087 -0.000270579 -0.000141637 2 6 -0.000078849 -0.000523112 0.000162524 3 6 0.000149231 0.000277101 0.000050711 4 6 -0.000008798 -0.000112270 -0.000103825 5 8 -0.000063589 0.000139982 -0.000016734 6 6 0.000007693 0.000056625 0.000032681 7 6 -0.000071075 -0.000216015 -0.000019243 8 1 0.000001876 0.000038048 0.000027531 9 1 -0.000009206 0.000043881 0.000012447 10 1 -0.000006883 -0.000047202 -0.000020548 11 6 0.000180172 0.000206001 -0.000047134 12 6 0.000017599 0.000491483 0.000223702 13 6 0.000369064 0.000932347 -0.000189320 14 6 -0.000105997 -0.000574291 0.000035118 15 1 0.000141327 0.000435747 0.000078927 16 1 -0.000239898 -0.000656410 0.000034968 17 7 -0.000227242 -0.000299903 -0.000133425 18 8 0.000028285 -0.000024758 0.000015109 19 8 -0.000030091 0.000146585 -0.000073156 20 1 -0.000059685 -0.000082329 0.000009505 21 1 0.000028153 0.000039071 0.000061798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932347 RMS 0.000228043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476985 RMS 0.000104683 Search for a local minimum. Step number 7 out of a maximum of 114 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 DE= -3.99D-04 DEPred=-4.39D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 7.5648D-01 6.3342D-01 Trust test= 9.11D-01 RLast= 2.11D-01 DXMaxT set to 6.33D-01 ITU= 1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.01267 0.01393 0.01495 0.01679 Eigenvalues --- 0.01723 0.01857 0.01937 0.02050 0.02113 Eigenvalues --- 0.02149 0.02169 0.02222 0.02389 0.02424 Eigenvalues --- 0.02552 0.10678 0.15917 0.15981 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16118 0.21901 Eigenvalues --- 0.22655 0.22768 0.23416 0.23671 0.24966 Eigenvalues --- 0.24994 0.25000 0.25070 0.25381 0.35258 Eigenvalues --- 0.35312 0.35618 0.35641 0.35898 0.36058 Eigenvalues --- 0.36082 0.36107 0.36250 0.37435 0.40528 Eigenvalues --- 0.41540 0.42868 0.45009 0.45726 0.46295 Eigenvalues --- 0.49602 0.51367 0.51574 0.53402 0.89367 Eigenvalues --- 0.903171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.32344915D-05 EMin= 5.65657773D-03 Quartic linear search produced a step of -0.05919. Iteration 1 RMS(Cart)= 0.00716134 RMS(Int)= 0.00004866 Iteration 2 RMS(Cart)= 0.00005543 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001007 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66416 0.00011 -0.00005 0.00041 0.00036 2.66452 R2 2.62179 0.00006 0.00013 -0.00003 0.00009 2.62188 R3 2.05119 -0.00001 0.00002 -0.00010 -0.00008 2.05111 R4 2.77266 -0.00005 -0.00015 0.00023 0.00008 2.77274 R5 2.66048 -0.00003 0.00022 -0.00055 -0.00033 2.66015 R6 2.59307 -0.00002 -0.00002 0.00004 0.00001 2.59308 R7 2.73150 -0.00001 0.00001 -0.00007 -0.00006 2.73144 R8 2.56257 -0.00002 -0.00002 0.00002 0.00000 2.56257 R9 2.03899 0.00002 0.00002 0.00001 0.00002 2.03901 R10 2.58072 0.00004 0.00003 0.00001 0.00004 2.58076 R11 2.56296 -0.00004 -0.00002 -0.00002 -0.00004 2.56293 R12 2.03907 0.00000 -0.00000 0.00001 0.00001 2.03908 R13 2.04155 0.00002 0.00001 0.00004 0.00005 2.04160 R14 2.63615 0.00014 -0.00016 0.00073 0.00057 2.63672 R15 2.04656 -0.00001 0.00004 -0.00015 -0.00011 2.04645 R16 2.63293 -0.00003 0.00018 -0.00043 -0.00025 2.63268 R17 2.76908 0.00026 0.00006 0.00052 0.00058 2.76966 R18 2.62571 0.00009 0.00171 -0.00212 -0.00039 2.62532 R19 2.04632 0.00010 0.00009 0.00003 0.00013 2.04645 R20 2.04977 0.00008 0.00011 -0.00001 0.00009 2.04987 R21 2.32829 -0.00002 0.00017 -0.00050 -0.00033 2.32796 R22 2.32836 0.00006 0.00023 -0.00056 -0.00033 2.32802 A1 2.11855 -0.00000 0.00023 -0.00034 -0.00012 2.11843 A2 2.09379 -0.00007 -0.00014 -0.00025 -0.00040 2.09339 A3 2.07084 0.00007 -0.00009 0.00061 0.00052 2.07136 A4 2.11646 -0.00001 -0.00000 -0.00005 -0.00007 2.11640 A5 2.05830 0.00001 0.00003 0.00005 0.00009 2.05839 A6 2.10840 0.00000 -0.00004 0.00005 0.00000 2.10840 A7 2.22353 -0.00003 -0.00000 -0.00011 -0.00011 2.22342 A8 2.22977 -0.00005 -0.00008 -0.00000 -0.00008 2.22968 A9 1.82988 0.00009 0.00008 0.00012 0.00020 1.83008 A10 1.94019 -0.00009 -0.00008 -0.00017 -0.00025 1.93994 A11 2.33066 0.00004 0.00001 0.00009 0.00011 2.33076 A12 2.01234 0.00005 0.00006 0.00008 0.00014 2.01248 A13 1.86512 0.00006 0.00005 0.00012 0.00017 1.86530 A14 1.92805 -0.00002 -0.00001 -0.00006 -0.00007 1.92799 A15 2.01944 0.00003 0.00001 0.00014 0.00015 2.01959 A16 2.33569 -0.00001 0.00000 -0.00008 -0.00008 2.33560 A17 1.86153 -0.00003 -0.00004 -0.00001 -0.00005 1.86148 A18 2.22496 0.00003 -0.00006 0.00026 0.00020 2.22516 A19 2.19670 -0.00000 0.00010 -0.00025 -0.00014 2.19655 A20 2.07602 0.00001 0.00012 -0.00010 0.00003 2.07605 A21 2.12123 0.00004 -0.00003 0.00030 0.00026 2.12149 A22 2.08592 -0.00005 -0.00010 -0.00018 -0.00028 2.08564 A23 2.11910 -0.00007 0.00008 -0.00052 -0.00043 2.11867 A24 2.08177 0.00005 -0.00002 0.00026 0.00022 2.08199 A25 2.08230 0.00002 -0.00006 0.00030 0.00023 2.08253 A26 2.07553 0.00010 -0.00017 0.00076 0.00057 2.07610 A27 2.08639 -0.00008 -0.00011 -0.00011 -0.00028 2.08611 A28 2.12119 -0.00001 0.00029 -0.00046 -0.00022 2.12097 A29 2.11885 -0.00004 -0.00030 0.00017 -0.00012 2.11873 A30 2.09224 -0.00004 -0.00012 -0.00011 -0.00026 2.09198 A31 2.07206 0.00008 0.00042 0.00003 0.00041 2.07247 A32 2.05551 -0.00009 -0.00018 0.00022 0.00004 2.05555 A33 2.05438 0.00012 0.00016 0.00003 0.00019 2.05457 A34 2.17330 -0.00003 0.00002 -0.00025 -0.00023 2.17306 D1 3.12946 0.00025 0.00274 0.00829 0.01103 3.14049 D2 -0.00502 0.00008 0.00125 0.00210 0.00335 -0.00167 D3 -0.00780 0.00013 0.00245 0.00219 0.00464 -0.00316 D4 3.14091 -0.00005 0.00096 -0.00400 -0.00304 3.13787 D5 0.00558 -0.00010 -0.00058 -0.00567 -0.00624 -0.00067 D6 -3.14049 0.00002 0.00056 -0.00073 -0.00017 -3.14066 D7 -3.14030 0.00002 -0.00029 0.00036 0.00007 -3.14023 D8 -0.00317 0.00015 0.00085 0.00529 0.00614 0.00297 D9 -0.00000 -0.00010 -0.00000 0.00000 0.00000 -0.00000 D10 -3.13768 -0.00012 -0.00056 -0.00245 -0.00301 -3.14069 D11 3.13427 0.00008 0.00153 0.00637 0.00790 -3.14101 D12 -0.00341 0.00006 0.00097 0.00392 0.00489 0.00148 D13 0.00062 -0.00001 -0.00069 0.00222 0.00153 0.00215 D14 3.13358 0.00016 -0.00070 0.01467 0.01396 -3.13564 D15 -3.13389 -0.00018 -0.00217 -0.00394 -0.00611 -3.14000 D16 -0.00093 -0.00002 -0.00218 0.00850 0.00632 0.00539 D17 -3.13636 -0.00012 -0.00104 -0.00429 -0.00533 3.14150 D18 0.00415 -0.00004 0.00012 -0.00324 -0.00312 0.00103 D19 0.00203 -0.00011 -0.00058 -0.00228 -0.00287 -0.00084 D20 -3.14065 -0.00003 0.00058 -0.00124 -0.00066 -3.14131 D21 3.13629 0.00012 0.00095 0.00443 0.00538 -3.14152 D22 -0.00258 0.00001 0.00066 0.00092 0.00158 -0.00100 D23 -0.00209 0.00010 0.00049 0.00242 0.00291 0.00082 D24 -3.14095 -0.00001 0.00020 -0.00110 -0.00090 3.14133 D25 -0.00120 0.00007 0.00045 0.00128 0.00173 0.00053 D26 3.14126 0.00000 -0.00048 0.00044 -0.00004 3.14122 D27 -0.00022 0.00000 -0.00012 0.00037 0.00025 0.00003 D28 3.14089 0.00001 -0.00018 0.00101 0.00083 -3.14146 D29 0.00145 -0.00007 -0.00024 -0.00175 -0.00199 -0.00053 D30 3.14038 0.00004 0.00005 0.00169 0.00174 -3.14107 D31 -3.13954 -0.00008 -0.00016 -0.00256 -0.00271 3.14093 D32 -0.00062 0.00003 0.00013 0.00089 0.00101 0.00039 D33 -0.00172 0.00006 -0.00070 0.00506 0.00437 0.00264 D34 3.13247 0.00020 0.00067 0.01171 0.01238 -3.13834 D35 -3.13894 -0.00007 -0.00181 0.00023 -0.00158 -3.14052 D36 -0.00474 0.00008 -0.00044 0.00687 0.00643 0.00169 D37 -0.00254 0.00001 0.00124 -0.00088 0.00036 -0.00218 D38 3.12610 0.00028 0.00201 0.01581 0.01782 -3.13927 D39 -3.13673 -0.00013 -0.00013 -0.00753 -0.00765 3.13880 D40 -0.00809 0.00014 0.00064 0.00916 0.00981 0.00171 D41 -3.11507 -0.00009 0.00486 -0.02576 -0.02090 -3.13597 D42 0.02771 -0.00021 0.00379 -0.02439 -0.02060 0.00711 D43 0.01928 0.00005 0.00620 -0.01926 -0.01306 0.00623 D44 -3.12112 -0.00008 0.00513 -0.01789 -0.01276 -3.13388 D45 0.00306 -0.00003 -0.00052 -0.00282 -0.00334 -0.00028 D46 -3.13000 -0.00020 -0.00051 -0.01512 -0.01563 3.13756 D47 -3.12530 -0.00031 -0.00131 -0.01986 -0.02116 3.13672 D48 0.02482 -0.00048 -0.00130 -0.03216 -0.03346 -0.00863 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.036478 0.001800 NO RMS Displacement 0.007161 0.001200 NO Predicted change in Energy=-2.827901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054066 0.254875 -0.011205 2 6 0 0.056766 0.273236 1.398676 3 6 0 1.289572 0.044590 2.160773 4 6 0 2.543344 -0.205007 1.662083 5 8 0 3.444642 -0.366112 2.662379 6 6 0 2.763686 -0.219070 3.837011 7 6 0 1.452538 0.031198 3.596912 8 1 0 0.690776 0.188744 4.346640 9 1 0 3.352528 -0.320983 4.735451 10 1 0 2.941766 -0.294760 0.663363 11 6 0 -1.110477 0.469485 -0.734234 12 6 0 -2.299742 0.706950 -0.044235 13 6 0 -2.337623 0.735271 1.348119 14 6 0 -1.162779 0.519058 2.057370 15 1 0 -1.195401 0.545621 3.141297 16 1 0 -3.277784 0.920147 1.852765 17 7 0 -3.535125 0.930513 -0.800512 18 8 0 -4.567699 1.143532 -0.163332 19 8 0 -3.469409 0.890803 -2.030055 20 1 0 -1.115965 0.455162 -1.817063 21 1 0 0.976951 0.071848 -0.552392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410003 0.000000 3 C 2.507625 1.467270 0.000000 4 C 3.034450 2.545814 1.372200 0.000000 5 O 4.362302 3.671977 2.250469 1.356055 0.000000 6 C 4.730268 3.676311 2.247733 2.186106 1.365680 7 C 3.876115 2.615149 1.445418 2.233655 2.235997 8 H 4.404610 3.016555 2.270981 3.285406 3.275420 9 H 5.808804 4.727495 3.319397 3.180223 2.075608 10 H 3.015949 3.030928 2.255469 1.078999 2.062533 11 C 1.387440 2.439318 3.784420 4.421276 5.743197 12 C 2.397056 2.797004 4.264265 5.215234 6.440122 13 C 2.792619 2.439084 3.780740 4.980616 6.031162 14 C 2.414438 1.407693 2.499968 3.796823 4.730527 15 H 3.403523 2.163064 2.718005 4.090199 4.752958 16 H 3.875331 3.426939 4.660709 5.931935 6.892092 17 N 3.736547 4.262642 5.729901 6.655942 7.898733 18 O 4.708882 4.958121 6.396621 7.464424 8.629094 19 O 4.110357 4.956964 6.397423 7.140440 8.450022 20 H 2.161066 3.427735 4.666728 5.092231 6.445077 21 H 1.085403 2.166555 2.731252 2.726561 4.076280 6 7 8 9 10 6 C 0.000000 7 C 1.356242 0.000000 8 H 2.173245 1.080368 0.000000 9 H 1.079035 2.242825 2.737868 0.000000 10 H 3.179541 3.306019 4.343647 4.092837 0.000000 11 C 6.031545 5.051730 5.398019 7.103570 4.354081 12 C 6.446696 5.272021 5.337745 7.473299 5.383078 13 C 5.755755 4.462972 4.296630 6.705782 5.422343 14 C 4.373681 3.073773 2.964040 5.316558 4.410538 15 H 4.091839 2.735653 2.266689 4.896528 4.895155 16 H 6.460217 5.119397 4.743820 7.335620 6.447749 17 N 7.905895 6.709910 6.700868 8.924847 6.752358 18 O 8.462189 7.184705 6.993070 9.427241 7.690525 19 O 8.631672 7.525108 7.646062 9.683972 7.054305 20 H 6.890198 6.007335 6.428571 7.969019 4.814568 21 H 4.748043 4.176669 4.908776 5.810247 2.339435 11 12 13 14 15 11 C 0.000000 12 C 1.395293 0.000000 13 C 2.431609 1.393157 0.000000 14 C 2.792535 2.396817 1.389260 0.000000 15 H 3.877209 3.375383 2.134509 1.084743 0.000000 16 H 3.404832 2.144907 1.082935 2.162401 2.477277 17 N 2.468979 1.465642 2.467538 3.736952 4.600033 18 O 3.568284 2.312664 2.724775 4.112781 4.759250 19 O 2.724192 2.312013 3.566116 4.708055 5.659783 20 H 1.082937 2.146543 3.404304 3.875243 4.959821 21 H 2.132730 3.376137 3.877947 3.404307 4.311254 16 17 18 19 20 16 H 0.000000 17 N 2.665748 0.000000 18 O 2.403836 1.231903 0.000000 19 O 3.887656 1.231938 2.180542 0.000000 20 H 4.284543 2.666771 3.888849 2.402884 0.000000 21 H 4.960560 4.599750 5.660656 4.756500 2.475201 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7927209 0.3008201 0.2715688 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2566305631 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001301 0.005393 -0.001143 Rot= 0.999999 -0.001038 0.000184 -0.000473 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581695807 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038783 0.000131386 0.000001035 2 6 0.000162422 0.000079782 -0.000000850 3 6 0.000002604 -0.000052215 -0.000025107 4 6 0.000004383 0.000090857 -0.000005722 5 8 -0.000017090 -0.000030442 -0.000000928 6 6 0.000002934 -0.000015025 -0.000013297 7 6 -0.000006111 0.000107662 -0.000006836 8 1 -0.000010111 -0.000023933 0.000002730 9 1 -0.000006481 -0.000012501 -0.000000188 10 1 0.000000733 -0.000016959 -0.000003675 11 6 -0.000064258 -0.000120928 0.000070563 12 6 0.000151630 0.000004785 0.000025594 13 6 -0.000235242 -0.000257101 -0.000106344 14 6 0.000173574 0.000214571 0.000135730 15 1 -0.000032543 -0.000235130 0.000046863 16 1 -0.000038182 0.000223946 0.000004908 17 7 0.000009253 -0.000164587 0.000000787 18 8 -0.000115625 0.000071777 0.000203650 19 8 0.000078220 0.000086821 -0.000290400 20 1 -0.000010145 0.000026282 -0.000041853 21 1 -0.000011183 -0.000109047 0.000003341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290400 RMS 0.000102533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291121 RMS 0.000063254 Search for a local minimum. Step number 8 out of a maximum of 114 on scan point 1 out of 31 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 4 6 5 7 8 DE= -2.14D-05 DEPred=-2.83D-05 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 1.0653D+00 1.9959D-01 Trust test= 7.55D-01 RLast= 6.65D-02 DXMaxT set to 6.33D-01 ITU= 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00480 0.01288 0.01494 0.01658 0.01671 Eigenvalues --- 0.01761 0.01825 0.01942 0.02060 0.02136 Eigenvalues --- 0.02156 0.02177 0.02327 0.02416 0.02488 Eigenvalues --- 0.02575 0.10571 0.15918 0.15977 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16103 0.21894 Eigenvalues --- 0.22656 0.22777 0.23411 0.23688 0.24962 Eigenvalues --- 0.24994 0.25002 0.25070 0.25444 0.35244 Eigenvalues --- 0.35313 0.35611 0.35649 0.35897 0.36050 Eigenvalues --- 0.36082 0.36107 0.36211 0.37434 0.39976 Eigenvalues --- 0.41570 0.42935 0.45010 0.45720 0.46292 Eigenvalues --- 0.49601 0.50704 0.51572 0.53400 0.90098 Eigenvalues --- 0.903161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-5.86105868D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90019 0.09981 Iteration 1 RMS(Cart)= 0.00234990 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66452 0.00000 -0.00004 0.00007 0.00003 2.66455 R2 2.62188 -0.00002 -0.00001 -0.00013 -0.00014 2.62174 R3 2.05111 0.00001 0.00001 0.00001 0.00002 2.05113 R4 2.77274 -0.00006 -0.00001 -0.00012 -0.00013 2.77261 R5 2.66015 0.00010 0.00003 0.00013 0.00016 2.66032 R6 2.59308 -0.00002 -0.00000 -0.00003 -0.00003 2.59305 R7 2.73144 -0.00002 0.00001 -0.00005 -0.00005 2.73140 R8 2.56257 -0.00001 -0.00000 -0.00001 -0.00001 2.56256 R9 2.03901 0.00001 -0.00000 0.00002 0.00001 2.03903 R10 2.58076 0.00000 -0.00000 0.00001 0.00000 2.58076 R11 2.56293 0.00000 0.00000 -0.00001 -0.00000 2.56292 R12 2.03908 -0.00000 -0.00000 -0.00000 -0.00001 2.03907 R13 2.04160 0.00001 -0.00000 0.00002 0.00002 2.04162 R14 2.63672 -0.00009 -0.00006 -0.00007 -0.00013 2.63659 R15 2.04645 0.00004 0.00001 0.00008 0.00009 2.04655 R16 2.63268 0.00003 0.00002 -0.00002 0.00000 2.63269 R17 2.76966 0.00007 -0.00006 0.00028 0.00022 2.76988 R18 2.62532 0.00026 0.00004 0.00049 0.00053 2.62585 R19 2.04645 0.00007 -0.00001 0.00020 0.00018 2.04663 R20 2.04987 0.00004 -0.00001 0.00010 0.00009 2.04995 R21 2.32796 0.00021 0.00003 0.00017 0.00021 2.32817 R22 2.32802 0.00029 0.00003 0.00024 0.00027 2.32830 A1 2.11843 0.00005 0.00001 0.00008 0.00009 2.11852 A2 2.09339 -0.00003 0.00004 -0.00013 -0.00009 2.09330 A3 2.07136 -0.00002 -0.00005 0.00005 0.00000 2.07136 A4 2.11640 -0.00002 0.00001 -0.00013 -0.00012 2.11628 A5 2.05839 -0.00001 -0.00001 0.00009 0.00008 2.05847 A6 2.10840 0.00003 -0.00000 0.00004 0.00004 2.10844 A7 2.22342 0.00000 0.00001 -0.00002 -0.00001 2.22341 A8 2.22968 -0.00003 0.00001 -0.00010 -0.00009 2.22959 A9 1.83008 0.00002 -0.00002 0.00012 0.00010 1.83018 A10 1.93994 -0.00001 0.00002 -0.00010 -0.00008 1.93986 A11 2.33076 0.00001 -0.00001 0.00006 0.00005 2.33081 A12 2.01248 0.00000 -0.00001 0.00005 0.00003 2.01252 A13 1.86530 0.00000 -0.00002 0.00005 0.00003 1.86532 A14 1.92799 0.00000 0.00001 0.00001 0.00002 1.92800 A15 2.01959 0.00000 -0.00002 0.00003 0.00002 2.01961 A16 2.33560 -0.00001 0.00001 -0.00004 -0.00003 2.33557 A17 1.86148 -0.00002 0.00001 -0.00007 -0.00007 1.86141 A18 2.22516 0.00001 -0.00002 0.00005 0.00003 2.22519 A19 2.19655 0.00001 0.00001 0.00002 0.00003 2.19658 A20 2.07605 0.00002 -0.00000 -0.00005 -0.00005 2.07600 A21 2.12149 0.00001 -0.00003 0.00013 0.00010 2.12159 A22 2.08564 -0.00003 0.00003 -0.00008 -0.00005 2.08559 A23 2.11867 0.00005 0.00004 0.00016 0.00020 2.11887 A24 2.08199 -0.00003 -0.00002 -0.00005 -0.00007 2.08192 A25 2.08253 -0.00002 -0.00002 -0.00011 -0.00013 2.08239 A26 2.07610 -0.00005 -0.00006 -0.00004 -0.00010 2.07600 A27 2.08611 -0.00001 0.00003 -0.00013 -0.00010 2.08601 A28 2.12097 0.00005 0.00002 0.00018 0.00020 2.12117 A29 2.11873 -0.00005 0.00001 -0.00023 -0.00022 2.11851 A30 2.09198 0.00001 0.00003 -0.00001 0.00001 2.09199 A31 2.07247 0.00004 -0.00004 0.00025 0.00021 2.07268 A32 2.05555 -0.00014 -0.00000 -0.00049 -0.00050 2.05506 A33 2.05457 0.00002 -0.00002 0.00015 0.00013 2.05470 A34 2.17306 0.00012 0.00002 0.00034 0.00037 2.17343 D1 3.14049 -0.00000 -0.00110 0.00163 0.00053 3.14102 D2 -0.00167 0.00003 -0.00033 0.00145 0.00112 -0.00055 D3 -0.00316 0.00004 -0.00046 0.00246 0.00200 -0.00116 D4 3.13787 0.00007 0.00030 0.00228 0.00258 3.14045 D5 -0.00067 0.00002 0.00062 0.00025 0.00087 0.00021 D6 -3.14066 -0.00002 0.00002 -0.00065 -0.00063 -3.14129 D7 -3.14023 -0.00002 -0.00001 -0.00057 -0.00058 -3.14081 D8 0.00297 -0.00006 -0.00061 -0.00147 -0.00208 0.00089 D9 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 D10 -3.14069 0.00001 0.00030 -0.00086 -0.00056 -3.14125 D11 -3.14101 -0.00001 -0.00079 0.00019 -0.00060 3.14157 D12 0.00148 -0.00002 -0.00049 -0.00067 -0.00116 0.00032 D13 0.00215 -0.00004 -0.00015 -0.00163 -0.00178 0.00037 D14 -3.13564 -0.00011 -0.00139 -0.00374 -0.00513 -3.14077 D15 -3.14000 -0.00001 0.00061 -0.00181 -0.00120 -3.14121 D16 0.00539 -0.00008 -0.00063 -0.00392 -0.00455 0.00084 D17 3.14150 0.00002 0.00053 0.00005 0.00058 -3.14111 D18 0.00103 -0.00001 0.00031 -0.00091 -0.00060 0.00043 D19 -0.00084 0.00004 0.00029 0.00075 0.00104 0.00020 D20 -3.14131 -0.00000 0.00007 -0.00021 -0.00014 -3.14145 D21 -3.14152 -0.00002 -0.00054 0.00002 -0.00052 3.14115 D22 -0.00100 0.00001 -0.00016 0.00068 0.00052 -0.00048 D23 0.00082 -0.00003 -0.00029 -0.00069 -0.00098 -0.00016 D24 3.14133 0.00000 0.00009 -0.00003 0.00006 3.14139 D25 0.00053 -0.00002 -0.00017 -0.00052 -0.00070 -0.00017 D26 3.14122 0.00001 0.00000 0.00025 0.00025 3.14147 D27 0.00003 -0.00000 -0.00003 0.00005 0.00003 0.00006 D28 -3.14146 -0.00000 -0.00008 0.00003 -0.00005 -3.14152 D29 -0.00053 0.00002 0.00020 0.00040 0.00060 0.00007 D30 -3.14107 -0.00001 -0.00017 -0.00024 -0.00042 -3.14149 D31 3.14093 0.00003 0.00027 0.00043 0.00070 -3.14155 D32 0.00039 -0.00001 -0.00010 -0.00021 -0.00032 0.00008 D33 0.00264 -0.00005 -0.00044 -0.00186 -0.00230 0.00035 D34 -3.13834 -0.00007 -0.00124 -0.00136 -0.00260 -3.14093 D35 -3.14052 -0.00001 0.00016 -0.00098 -0.00082 -3.14134 D36 0.00169 -0.00003 -0.00064 -0.00048 -0.00113 0.00056 D37 -0.00218 0.00004 -0.00004 0.00169 0.00165 -0.00053 D38 -3.13927 -0.00006 -0.00178 -0.00102 -0.00280 3.14112 D39 3.13880 0.00005 0.00076 0.00119 0.00195 3.14075 D40 0.00171 -0.00004 -0.00098 -0.00152 -0.00249 -0.00078 D41 -3.13597 0.00005 0.00209 -0.00522 -0.00314 -3.13911 D42 0.00711 -0.00010 0.00206 -0.00656 -0.00450 0.00261 D43 0.00623 0.00004 0.00130 -0.00474 -0.00343 0.00279 D44 -3.13388 -0.00012 0.00127 -0.00607 -0.00480 -3.13868 D45 -0.00028 0.00001 0.00033 0.00010 0.00044 0.00016 D46 3.13756 0.00007 0.00156 0.00219 0.00375 3.14130 D47 3.13672 0.00011 0.00211 0.00286 0.00498 -3.14149 D48 -0.00863 0.00017 0.00334 0.00495 0.00829 -0.00035 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.014821 0.001800 NO RMS Displacement 0.002350 0.001200 NO Predicted change in Energy=-2.930888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053731 0.253266 -0.011016 2 6 0 0.056557 0.272339 1.398873 3 6 0 1.289613 0.044840 2.160779 4 6 0 2.543412 -0.204208 1.661929 5 8 0 3.444817 -0.364973 2.662173 6 6 0 2.764058 -0.217368 3.836850 7 6 0 1.452889 0.032894 3.596871 8 1 0 0.691167 0.190470 4.346648 9 1 0 3.353002 -0.319007 4.735251 10 1 0 2.941621 -0.294660 0.663177 11 6 0 -1.110772 0.467374 -0.734116 12 6 0 -2.299762 0.706113 -0.044222 13 6 0 -2.338160 0.733551 1.348135 14 6 0 -1.163240 0.517019 2.057710 15 1 0 -1.196620 0.539333 3.141756 16 1 0 -3.277885 0.922101 1.852442 17 7 0 -3.534631 0.932445 -0.800743 18 8 0 -4.567492 1.143160 -0.163052 19 8 0 -3.467794 0.898646 -2.030548 20 1 0 -1.116260 0.453077 -1.816995 21 1 0 0.976381 0.068689 -0.552094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410021 0.000000 3 C 2.507497 1.467203 0.000000 4 C 3.034227 2.545730 1.372183 0.000000 5 O 4.362066 3.671839 2.250388 1.356048 0.000000 6 C 4.730057 3.676154 2.247655 2.186125 1.365682 7 C 3.875958 2.615009 1.445393 2.233710 2.236010 8 H 4.404487 3.016424 2.270984 3.285468 3.275448 9 H 5.808591 4.727331 3.319316 3.180240 2.075620 10 H 3.015736 3.030896 2.255482 1.079007 2.062555 11 C 1.387366 2.439331 3.784284 4.420985 5.742906 12 C 2.396895 2.796949 4.264145 5.214975 6.439875 13 C 2.792689 2.439254 3.780933 4.980723 6.031275 14 C 2.414583 1.407778 2.500013 3.796851 4.730484 15 H 3.403701 2.163187 2.718123 4.090303 4.752969 16 H 3.875498 3.427305 4.661191 5.932315 6.892528 17 N 3.736482 4.262709 5.729904 6.655775 7.898594 18 O 4.708581 4.957799 6.396263 7.463974 8.628642 19 O 4.110494 4.957241 6.397588 7.140396 8.450003 20 H 2.161102 3.427823 4.666644 5.091967 6.444810 21 H 1.085411 2.166523 2.731001 2.726161 4.075875 6 7 8 9 10 6 C 0.000000 7 C 1.356240 0.000000 8 H 2.173270 1.080377 0.000000 9 H 1.079032 2.242805 2.737871 0.000000 10 H 3.179576 3.306081 4.343714 4.092873 0.000000 11 C 6.031327 5.051591 5.397946 7.103354 4.353735 12 C 6.446535 5.271923 5.337724 7.473150 5.382756 13 C 5.755917 4.463158 4.296841 6.705949 5.422405 14 C 4.373595 3.073682 2.963899 5.316446 4.410604 15 H 4.091787 2.735600 2.266542 4.896431 4.895297 16 H 6.460753 5.119955 4.744441 7.336184 6.448031 17 N 7.905873 6.709960 6.701011 8.924845 6.752088 18 O 8.461790 7.184337 6.992747 9.426852 7.690043 19 O 8.631791 7.525323 7.646378 9.684109 7.054128 20 H 6.890016 6.007247 6.428550 7.968835 4.814225 21 H 4.747678 4.176392 4.908549 5.809876 2.339033 11 12 13 14 15 11 C 0.000000 12 C 1.395223 0.000000 13 C 2.431687 1.393157 0.000000 14 C 2.792760 2.396990 1.389540 0.000000 15 H 3.877490 3.375677 2.134926 1.084788 0.000000 16 H 3.404913 2.144927 1.083032 2.162856 2.478004 17 N 2.468972 1.465760 2.467546 3.737223 4.600449 18 O 3.568153 2.312516 2.724223 4.112514 4.759111 19 O 2.724387 2.312327 3.566347 4.708552 5.660394 20 H 1.082987 2.146492 3.404373 3.875517 4.960151 21 H 2.132672 3.375997 3.878027 3.404417 4.311376 16 17 18 19 20 16 H 0.000000 17 N 2.665600 0.000000 18 O 2.402951 1.232012 0.000000 19 O 3.887702 1.232083 2.180978 0.000000 20 H 4.284550 2.666661 3.888798 2.402883 0.000000 21 H 4.960734 4.599688 5.660422 4.756610 2.475252 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7923664 0.3008330 0.2715752 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2483793564 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000552 0.002153 -0.000314 Rot= 1.000000 -0.000268 0.000051 -0.000085 Ang= -0.03 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) = -665.581699036 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001022 0.000038836 0.000020308 2 6 0.000051733 0.000005408 0.000008150 3 6 -0.000007704 0.000017127 -0.000019086 4 6 -0.000007889 -0.000015559 0.000010089 5 8 0.000011133 0.000016500 0.000010594 6 6 0.000011134 0.000000439 -0.000008923 7 6 -0.000007252 -0.000004106 -0.000002464 8 1 -0.000000130 -0.000006374 -0.000003693 9 1 0.000001212 -0.000000114 -0.000000642 10 1 0.000000360 -0.000008087 0.000004097 11 6 -0.000039764 -0.000009049 0.000005670 12 6 0.000046360 -0.000032413 -0.000006951 13 6 -0.000027518 0.000010512 0.000025433 14 6 0.000009735 0.000025687 -0.000018611 15 1 -0.000007953 -0.000023452 0.000003273 16 1 -0.000001632 -0.000004971 -0.000007680 17 7 0.000039097 0.000001452 0.000024133 18 8 -0.000059845 0.000005803 -0.000001641 19 8 -0.000001879 0.000015857 -0.000038326 20 1 -0.000008004 0.000002254 -0.000007709 21 1 -0.000002217 -0.000035751 0.000003979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059845 RMS 0.000019475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050403 RMS 0.000013662 Search for a local minimum. Step number 9 out of a maximum of 114 on scan point 1 out of 31 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 4 6 5 7 8 9 DE= -3.23D-06 DEPred=-2.93D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 1.0653D+00 5.0656D-02 Trust test= 1.10D+00 RLast= 1.69D-02 DXMaxT set to 6.33D-01 ITU= 1 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00434 0.01273 0.01494 0.01579 0.01674 Eigenvalues --- 0.01742 0.01822 0.01962 0.02017 0.02106 Eigenvalues --- 0.02156 0.02180 0.02286 0.02416 0.02513 Eigenvalues --- 0.02622 0.10639 0.15924 0.15972 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16097 0.21932 Eigenvalues --- 0.22657 0.22787 0.23419 0.23691 0.24974 Eigenvalues --- 0.24994 0.25037 0.25110 0.26067 0.35268 Eigenvalues --- 0.35312 0.35626 0.35654 0.35899 0.36026 Eigenvalues --- 0.36082 0.36107 0.36188 0.37434 0.40384 Eigenvalues --- 0.41540 0.42900 0.45016 0.45727 0.46314 Eigenvalues --- 0.49600 0.50890 0.51573 0.53416 0.89689 Eigenvalues --- 0.903501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-3.51373612D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34455 -0.28200 -0.06255 Iteration 1 RMS(Cart)= 0.00105895 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66455 -0.00001 0.00003 -0.00006 -0.00002 2.66453 R2 2.62174 0.00002 -0.00004 0.00008 0.00004 2.62178 R3 2.05113 0.00000 0.00000 0.00001 0.00001 2.05113 R4 2.77261 -0.00000 -0.00004 0.00003 -0.00001 2.77260 R5 2.66032 0.00002 0.00004 0.00002 0.00005 2.66037 R6 2.59305 0.00000 -0.00001 0.00002 0.00001 2.59306 R7 2.73140 -0.00000 -0.00002 0.00001 -0.00001 2.73138 R8 2.56256 0.00001 -0.00000 0.00002 0.00001 2.56257 R9 2.03903 -0.00000 0.00001 -0.00002 -0.00001 2.03902 R10 2.58076 -0.00001 0.00000 -0.00003 -0.00003 2.58073 R11 2.56292 0.00001 -0.00000 0.00003 0.00002 2.56295 R12 2.03907 0.00000 -0.00000 0.00000 0.00000 2.03907 R13 2.04162 -0.00000 0.00001 -0.00002 -0.00001 2.04161 R14 2.63659 -0.00003 -0.00001 -0.00006 -0.00007 2.63652 R15 2.04655 0.00001 0.00003 0.00000 0.00003 2.04658 R16 2.63269 0.00001 -0.00002 0.00003 0.00001 2.63270 R17 2.76988 0.00003 0.00011 0.00002 0.00013 2.77002 R18 2.62585 0.00002 0.00016 -0.00012 0.00003 2.62588 R19 2.04663 -0.00000 0.00007 -0.00007 -0.00000 2.04663 R20 2.04995 0.00000 0.00004 -0.00003 0.00001 2.04996 R21 2.32817 0.00005 0.00005 0.00001 0.00007 2.32823 R22 2.32830 0.00004 0.00007 -0.00003 0.00005 2.32835 A1 2.11852 0.00001 0.00002 0.00002 0.00004 2.11856 A2 2.09330 -0.00001 -0.00006 -0.00002 -0.00007 2.09323 A3 2.07136 0.00000 0.00003 0.00000 0.00003 2.07139 A4 2.11628 0.00001 -0.00005 0.00008 0.00003 2.11631 A5 2.05847 -0.00002 0.00003 -0.00014 -0.00011 2.05836 A6 2.10844 0.00001 0.00001 0.00006 0.00008 2.10852 A7 2.22341 0.00002 -0.00001 0.00008 0.00007 2.22348 A8 2.22959 -0.00001 -0.00004 0.00001 -0.00003 2.22957 A9 1.83018 -0.00001 0.00005 -0.00009 -0.00004 1.83014 A10 1.93986 0.00001 -0.00004 0.00009 0.00005 1.93990 A11 2.33081 -0.00000 0.00002 -0.00002 0.00000 2.33081 A12 2.01252 -0.00001 0.00002 -0.00007 -0.00005 2.01247 A13 1.86532 -0.00001 0.00002 -0.00005 -0.00003 1.86529 A14 1.92800 0.00000 0.00000 0.00001 0.00001 1.92801 A15 2.01961 -0.00000 0.00002 -0.00003 -0.00001 2.01960 A16 2.33557 0.00000 -0.00002 0.00002 0.00000 2.33557 A17 1.86141 0.00000 -0.00003 0.00005 0.00002 1.86143 A18 2.22519 -0.00000 0.00002 -0.00004 -0.00002 2.22518 A19 2.19658 -0.00000 0.00000 -0.00001 -0.00001 2.19658 A20 2.07600 0.00001 -0.00002 0.00004 0.00003 2.07602 A21 2.12159 0.00000 0.00005 0.00001 0.00006 2.12165 A22 2.08559 -0.00001 -0.00003 -0.00005 -0.00009 2.08551 A23 2.11887 0.00000 0.00004 -0.00004 0.00001 2.11887 A24 2.08192 -0.00003 -0.00001 -0.00013 -0.00014 2.08178 A25 2.08239 0.00003 -0.00003 0.00017 0.00014 2.08253 A26 2.07600 -0.00002 0.00000 -0.00007 -0.00007 2.07594 A27 2.08601 0.00000 -0.00005 0.00003 -0.00002 2.08599 A28 2.12117 0.00001 0.00006 0.00003 0.00009 2.12126 A29 2.11851 0.00002 -0.00008 0.00018 0.00010 2.11861 A30 2.09199 -0.00001 -0.00001 -0.00001 -0.00002 2.09197 A31 2.07268 -0.00001 0.00010 -0.00017 -0.00008 2.07261 A32 2.05506 0.00004 -0.00017 0.00038 0.00021 2.05526 A33 2.05470 -0.00001 0.00006 -0.00012 -0.00006 2.05464 A34 2.17343 -0.00003 0.00011 -0.00026 -0.00015 2.17329 D1 3.14102 0.00000 0.00087 -0.00065 0.00023 3.14124 D2 -0.00055 0.00001 0.00059 -0.00017 0.00043 -0.00012 D3 -0.00116 0.00002 0.00098 -0.00003 0.00094 -0.00022 D4 3.14045 0.00002 0.00070 0.00045 0.00115 -3.14159 D5 0.00021 -0.00000 -0.00009 -0.00005 -0.00014 0.00006 D6 -3.14129 -0.00000 -0.00023 0.00002 -0.00021 -3.14150 D7 -3.14081 -0.00001 -0.00019 -0.00066 -0.00085 3.14153 D8 0.00089 -0.00001 -0.00033 -0.00059 -0.00092 -0.00003 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D10 -3.14125 0.00000 -0.00038 0.00035 -0.00003 -3.14127 D11 3.14157 -0.00000 0.00029 -0.00050 -0.00021 3.14136 D12 0.00032 -0.00000 -0.00009 -0.00014 -0.00023 0.00009 D13 0.00037 -0.00001 -0.00052 0.00026 -0.00026 0.00011 D14 -3.14077 -0.00002 -0.00090 -0.00024 -0.00114 3.14128 D15 -3.14121 -0.00000 -0.00080 0.00074 -0.00005 -3.14126 D16 0.00084 -0.00001 -0.00117 0.00024 -0.00093 -0.00009 D17 -3.14111 -0.00001 -0.00013 -0.00056 -0.00069 3.14139 D18 0.00043 -0.00000 -0.00040 0.00008 -0.00032 0.00010 D19 0.00020 -0.00001 0.00018 -0.00085 -0.00067 -0.00047 D20 -3.14145 -0.00000 -0.00009 -0.00021 -0.00030 3.14143 D21 3.14115 0.00001 0.00016 0.00043 0.00059 -3.14145 D22 -0.00048 0.00000 0.00028 0.00010 0.00038 -0.00011 D23 -0.00016 0.00001 -0.00016 0.00073 0.00057 0.00041 D24 3.14139 0.00001 -0.00004 0.00039 0.00035 -3.14144 D25 -0.00017 0.00001 -0.00013 0.00064 0.00051 0.00034 D26 3.14147 0.00000 0.00008 0.00013 0.00022 -3.14150 D27 0.00006 -0.00000 0.00003 -0.00015 -0.00012 -0.00006 D28 -3.14152 -0.00000 0.00003 -0.00023 -0.00020 3.14147 D29 0.00007 -0.00000 0.00008 -0.00037 -0.00028 -0.00022 D30 -3.14149 -0.00000 -0.00003 -0.00004 -0.00007 -3.14156 D31 -3.14155 -0.00000 0.00007 -0.00026 -0.00019 3.14144 D32 0.00008 0.00000 -0.00005 0.00006 0.00002 0.00010 D33 0.00035 -0.00001 -0.00052 0.00019 -0.00033 0.00002 D34 -3.14093 -0.00001 -0.00012 -0.00052 -0.00064 -3.14157 D35 -3.14134 -0.00001 -0.00038 0.00012 -0.00027 3.14158 D36 0.00056 -0.00001 0.00001 -0.00059 -0.00058 -0.00001 D37 -0.00053 0.00001 0.00059 -0.00010 0.00050 -0.00003 D38 3.14112 0.00001 0.00015 0.00031 0.00046 3.14159 D39 3.14075 0.00001 0.00019 0.00061 0.00081 3.14156 D40 -0.00078 0.00001 -0.00025 0.00102 0.00078 -0.00001 D41 -3.13911 -0.00000 -0.00239 -0.00013 -0.00251 3.14157 D42 0.00261 -0.00001 -0.00284 0.00016 -0.00268 -0.00007 D43 0.00279 -0.00001 -0.00200 -0.00082 -0.00282 -0.00002 D44 -3.13868 -0.00002 -0.00245 -0.00053 -0.00299 3.14152 D45 0.00016 -0.00000 -0.00006 -0.00014 -0.00019 -0.00003 D46 3.14130 0.00001 0.00031 0.00036 0.00068 -3.14120 D47 -3.14149 -0.00000 0.00039 -0.00055 -0.00016 3.14153 D48 -0.00035 0.00001 0.00076 -0.00005 0.00071 0.00036 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007921 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-1.745133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053551 0.252687 -0.010944 2 6 0 0.056546 0.272070 1.398928 3 6 0 1.289653 0.044674 2.160774 4 6 0 2.543432 -0.204564 1.661960 5 8 0 3.445061 -0.364295 2.662179 6 6 0 2.764339 -0.216460 3.836829 7 6 0 1.453019 0.033080 3.596851 8 1 0 0.691288 0.190584 4.346625 9 1 0 3.353401 -0.317478 4.735223 10 1 0 2.941573 -0.295526 0.663234 11 6 0 -1.110966 0.466964 -0.734013 12 6 0 -2.299855 0.706021 -0.044130 13 6 0 -2.338291 0.733242 1.348237 14 6 0 -1.163301 0.516735 2.057739 15 1 0 -1.196846 0.538251 3.141801 16 1 0 -3.278055 0.921628 1.852528 17 7 0 -3.534498 0.933317 -0.800870 18 8 0 -4.568071 1.141651 -0.163483 19 8 0 -3.466772 0.902838 -2.030738 20 1 0 -1.116572 0.452623 -1.816905 21 1 0 0.975998 0.067059 -0.552014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410009 0.000000 3 C 2.507504 1.467198 0.000000 4 C 3.034336 2.545774 1.372187 0.000000 5 O 4.362178 3.671893 2.250433 1.356055 0.000000 6 C 4.730098 3.676161 2.247677 2.186091 1.365665 7 C 3.875942 2.614979 1.445386 2.233669 2.236013 8 H 4.404427 3.016364 2.270964 3.285423 3.275442 9 H 5.808632 4.727333 3.319337 3.180211 2.075598 10 H 3.015912 3.030972 2.255483 1.079002 2.062525 11 C 1.387387 2.439366 3.784321 4.421115 5.743039 12 C 2.396901 2.797027 4.264217 5.215107 6.440012 13 C 2.792707 2.439363 3.781047 4.980875 6.031433 14 C 2.414519 1.407807 2.500088 3.796944 4.730599 15 H 3.403651 2.163203 2.718218 4.090401 4.753097 16 H 3.875514 3.427425 4.661332 5.932481 6.892708 17 N 3.736487 4.262858 5.730048 6.655940 7.898781 18 O 4.708812 4.958264 6.396753 7.464450 8.629167 19 O 4.110345 4.957242 6.397561 7.140372 8.450002 20 H 2.161170 3.427884 4.666719 5.092153 6.445001 21 H 1.085414 2.166471 2.730951 2.726226 4.075950 6 7 8 9 10 6 C 0.000000 7 C 1.356252 0.000000 8 H 2.173273 1.080372 0.000000 9 H 1.079032 2.242818 2.737879 0.000000 10 H 3.179524 3.306038 4.343669 4.092820 0.000000 11 C 6.031389 5.051599 5.397906 7.103412 4.353936 12 C 6.446618 5.271969 5.337728 7.473223 5.382939 13 C 5.756027 4.463241 4.296877 6.706045 5.422597 14 C 4.373682 3.073746 2.963929 5.316524 4.410715 15 H 4.091899 2.735700 2.266611 4.896531 4.895405 16 H 6.460899 5.120082 4.744537 7.336315 6.448229 17 N 7.906047 6.710119 6.701166 8.925019 6.752269 18 O 8.462340 7.184884 6.993315 9.427412 7.690493 19 O 8.631797 7.525329 7.646406 9.684118 7.054108 20 H 6.890127 6.007292 6.428539 7.968945 4.814494 21 H 4.747682 4.176335 4.908460 5.809886 2.339183 11 12 13 14 15 11 C 0.000000 12 C 1.395186 0.000000 13 C 2.431665 1.393164 0.000000 14 C 2.792686 2.396964 1.389557 0.000000 15 H 3.877420 3.375638 2.134897 1.084794 0.000000 16 H 3.404876 2.144917 1.083030 2.162922 2.478030 17 N 2.468898 1.465831 2.467712 3.737347 4.600581 18 O 3.568232 2.312752 2.724705 4.113004 4.759637 19 O 2.724207 2.312367 3.566470 4.708577 5.660445 20 H 1.083002 2.146416 3.404331 3.875456 4.960094 21 H 2.132714 3.376009 3.878049 3.404353 4.311327 16 17 18 19 20 16 H 0.000000 17 N 2.665787 0.000000 18 O 2.403508 1.232047 0.000000 19 O 3.887894 1.232108 2.180947 0.000000 20 H 4.284473 2.666413 3.888626 2.402470 0.000000 21 H 4.960754 4.599664 5.660601 4.756402 2.475370 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7924559 0.3008151 0.2715614 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2367482107 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000343 0.001247 -0.000227 Rot= 1.000000 -0.000174 0.000039 -0.000071 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) = -665.581699168 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000960 -0.000001395 0.000006503 2 6 0.000002925 -0.000020085 -0.000003808 3 6 -0.000008743 -0.000037209 -0.000002897 4 6 0.000009539 0.000044716 -0.000009387 5 8 -0.000014352 -0.000026066 -0.000001151 6 6 -0.000004355 -0.000007395 0.000003907 7 6 0.000010100 0.000034941 0.000007593 8 1 -0.000000910 0.000003268 -0.000000139 9 1 -0.000000999 -0.000000729 0.000000960 10 1 0.000000850 0.000003325 -0.000002117 11 6 -0.000002848 0.000002775 -0.000009130 12 6 0.000001121 0.000003730 -0.000009877 13 6 -0.000016793 0.000008318 0.000001650 14 6 -0.000000785 -0.000021680 0.000006194 15 1 0.000002219 0.000014772 0.000001844 16 1 -0.000001277 -0.000001666 0.000000831 17 7 -0.000005638 0.000008609 -0.000003280 18 8 0.000020085 -0.000006302 0.000020213 19 8 0.000006109 -0.000004213 -0.000008557 20 1 0.000002261 0.000000491 0.000003830 21 1 0.000000531 0.000001793 -0.000003184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044716 RMS 0.000011914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038902 RMS 0.000008380 Search for a local minimum. Step number 10 out of a maximum of 114 on scan point 1 out of 31 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 4 6 5 7 8 9 10 DE= -1.32D-07 DEPred=-1.75D-07 R= 7.56D-01 Trust test= 7.56D-01 RLast= 6.57D-03 DXMaxT set to 6.33D-01 ITU= 0 1 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00372 0.01323 0.01427 0.01512 0.01682 Eigenvalues --- 0.01746 0.01849 0.01958 0.02044 0.02153 Eigenvalues --- 0.02156 0.02268 0.02294 0.02418 0.02539 Eigenvalues --- 0.03030 0.10726 0.15910 0.15977 0.15995 Eigenvalues --- 0.15999 0.16000 0.16006 0.16098 0.21899 Eigenvalues --- 0.22659 0.22698 0.23433 0.23697 0.24958 Eigenvalues --- 0.24997 0.25069 0.25241 0.27616 0.35277 Eigenvalues --- 0.35310 0.35639 0.35692 0.35900 0.36027 Eigenvalues --- 0.36083 0.36107 0.36591 0.37451 0.40100 Eigenvalues --- 0.41491 0.42837 0.45019 0.45718 0.46316 Eigenvalues --- 0.49624 0.50709 0.51573 0.53442 0.89394 Eigenvalues --- 0.904051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-9.71336326D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63563 0.51657 -0.11846 -0.03374 Iteration 1 RMS(Cart)= 0.00018639 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66453 0.00000 0.00003 -0.00002 0.00000 2.66453 R2 2.62178 0.00000 -0.00003 0.00003 0.00000 2.62178 R3 2.05113 0.00000 -0.00000 0.00001 0.00000 2.05114 R4 2.77260 -0.00001 -0.00001 -0.00001 -0.00002 2.77258 R5 2.66037 0.00000 -0.00001 0.00001 0.00001 2.66038 R6 2.59306 -0.00000 -0.00001 0.00000 -0.00000 2.59305 R7 2.73138 0.00001 -0.00000 0.00001 0.00001 2.73139 R8 2.56257 -0.00000 -0.00001 0.00001 -0.00000 2.56257 R9 2.03902 0.00000 0.00001 -0.00000 0.00000 2.03902 R10 2.58073 0.00000 0.00001 -0.00001 0.00000 2.58074 R11 2.56295 -0.00001 -0.00001 0.00001 -0.00001 2.56294 R12 2.03907 0.00000 -0.00000 0.00000 0.00000 2.03908 R13 2.04161 0.00000 0.00001 -0.00001 0.00000 2.04161 R14 2.63652 -0.00000 0.00002 -0.00003 -0.00000 2.63652 R15 2.04658 -0.00000 0.00000 -0.00001 -0.00001 2.04657 R16 2.63270 0.00000 -0.00001 0.00002 0.00001 2.63270 R17 2.77002 -0.00002 0.00000 -0.00003 -0.00003 2.76999 R18 2.62588 0.00000 0.00006 -0.00003 0.00002 2.62591 R19 2.04663 0.00000 0.00003 -0.00003 0.00000 2.04663 R20 2.04996 0.00000 0.00001 -0.00001 0.00000 2.04997 R21 2.32823 -0.00001 -0.00000 0.00000 -0.00000 2.32823 R22 2.32835 0.00001 0.00001 -0.00001 0.00001 2.32835 A1 2.11856 -0.00000 -0.00000 0.00001 0.00000 2.11857 A2 2.09323 0.00000 -0.00000 0.00001 0.00001 2.09323 A3 2.07139 -0.00000 0.00001 -0.00001 -0.00001 2.07139 A4 2.11631 0.00000 -0.00003 0.00004 0.00000 2.11631 A5 2.05836 0.00001 0.00005 -0.00004 0.00001 2.05837 A6 2.10852 -0.00001 -0.00002 0.00001 -0.00002 2.10850 A7 2.22348 -0.00000 -0.00003 0.00003 -0.00000 2.22348 A8 2.22957 -0.00000 -0.00001 -0.00000 -0.00001 2.22955 A9 1.83014 0.00001 0.00004 -0.00003 0.00001 1.83015 A10 1.93990 -0.00001 -0.00004 0.00002 -0.00002 1.93989 A11 2.33081 0.00000 0.00001 -0.00000 0.00001 2.33082 A12 2.01247 0.00000 0.00003 -0.00002 0.00001 2.01248 A13 1.86529 0.00001 0.00002 -0.00001 0.00002 1.86531 A14 1.92801 -0.00000 -0.00000 -0.00000 -0.00001 1.92800 A15 2.01960 0.00000 0.00001 -0.00001 0.00001 2.01961 A16 2.33557 0.00000 -0.00001 0.00001 -0.00000 2.33557 A17 1.86143 -0.00000 -0.00002 0.00002 -0.00000 1.86143 A18 2.22518 0.00000 0.00002 -0.00002 -0.00000 2.22517 A19 2.19658 0.00000 0.00000 0.00000 0.00001 2.19659 A20 2.07602 -0.00001 -0.00002 0.00000 -0.00002 2.07601 A21 2.12165 0.00000 0.00000 0.00000 0.00000 2.12166 A22 2.08551 0.00001 0.00002 -0.00000 0.00001 2.08552 A23 2.11887 0.00001 0.00001 0.00002 0.00003 2.11890 A24 2.08178 0.00002 0.00005 -0.00002 0.00003 2.08181 A25 2.08253 -0.00003 -0.00006 0.00001 -0.00006 2.08248 A26 2.07594 -0.00001 0.00003 -0.00005 -0.00002 2.07592 A27 2.08599 0.00000 -0.00002 0.00002 0.00001 2.08599 A28 2.12126 0.00000 -0.00001 0.00002 0.00001 2.12127 A29 2.11861 -0.00000 -0.00007 0.00006 -0.00001 2.11860 A30 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A31 2.07261 0.00000 0.00007 -0.00007 0.00001 2.07261 A32 2.05526 -0.00004 -0.00015 0.00007 -0.00008 2.05519 A33 2.05464 0.00001 0.00005 -0.00003 0.00002 2.05466 A34 2.17329 0.00003 0.00010 -0.00005 0.00005 2.17334 D1 3.14124 0.00001 0.00037 -0.00006 0.00031 3.14155 D2 -0.00012 0.00000 0.00013 -0.00003 0.00010 -0.00003 D3 -0.00022 0.00000 0.00012 0.00009 0.00020 -0.00001 D4 -3.14159 -0.00000 -0.00013 0.00012 -0.00001 -3.14159 D5 0.00006 -0.00000 -0.00003 -0.00003 -0.00006 0.00000 D6 -3.14150 -0.00000 -0.00003 -0.00006 -0.00009 -3.14158 D7 3.14153 0.00000 0.00023 -0.00018 0.00004 3.14157 D8 -0.00003 0.00000 0.00023 -0.00021 0.00002 -0.00002 D9 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D10 -3.14127 -0.00001 -0.00018 -0.00017 -0.00035 3.14157 D11 3.14136 0.00001 0.00025 -0.00003 0.00022 3.14158 D12 0.00009 -0.00000 0.00007 -0.00020 -0.00013 -0.00004 D13 0.00011 -0.00000 -0.00013 0.00007 -0.00006 0.00005 D14 3.14128 0.00001 0.00010 0.00022 0.00032 -3.14159 D15 -3.14126 -0.00001 -0.00037 0.00010 -0.00027 -3.14153 D16 -0.00009 0.00000 -0.00014 0.00025 0.00011 0.00002 D17 3.14139 0.00001 0.00016 0.00015 0.00031 -3.14148 D18 0.00010 -0.00000 -0.00008 -0.00004 -0.00012 -0.00002 D19 -0.00047 0.00002 0.00030 0.00029 0.00060 0.00013 D20 3.14143 0.00001 0.00007 0.00009 0.00016 -3.14159 D21 -3.14145 -0.00001 -0.00011 -0.00014 -0.00025 3.14148 D22 -0.00011 0.00000 -0.00000 0.00003 0.00003 -0.00008 D23 0.00041 -0.00002 -0.00026 -0.00028 -0.00054 -0.00013 D24 -3.14144 -0.00001 -0.00015 -0.00010 -0.00025 3.14149 D25 0.00034 -0.00002 -0.00023 -0.00019 -0.00043 -0.00008 D26 -3.14150 -0.00000 -0.00004 -0.00003 -0.00008 -3.14157 D27 -0.00006 0.00000 0.00006 0.00000 0.00006 -0.00000 D28 3.14147 0.00001 0.00009 0.00005 0.00014 -3.14157 D29 -0.00022 0.00001 0.00013 0.00017 0.00030 0.00008 D30 -3.14156 -0.00000 0.00002 0.00000 0.00002 -3.14154 D31 3.14144 0.00001 0.00009 0.00011 0.00020 -3.14155 D32 0.00010 -0.00000 -0.00002 -0.00006 -0.00008 0.00002 D33 0.00002 -0.00000 -0.00008 0.00006 -0.00002 -0.00000 D34 -3.14157 -0.00000 0.00026 -0.00027 -0.00002 -3.14159 D35 3.14158 0.00000 -0.00008 0.00009 0.00001 3.14158 D36 -0.00001 0.00000 0.00026 -0.00025 0.00001 -0.00001 D37 -0.00003 0.00000 0.00008 -0.00003 0.00006 0.00003 D38 3.14159 -0.00000 0.00001 0.00000 0.00001 -3.14159 D39 3.14156 0.00000 -0.00026 0.00031 0.00005 -3.14157 D40 -0.00001 -0.00000 -0.00033 0.00034 0.00001 -0.00000 D41 3.14157 -0.00000 -0.00027 0.00008 -0.00018 3.14138 D42 -0.00007 0.00000 -0.00040 0.00024 -0.00016 -0.00023 D43 -0.00002 -0.00000 0.00006 -0.00025 -0.00018 -0.00021 D44 3.14152 0.00000 -0.00007 -0.00009 -0.00016 3.14137 D45 -0.00003 0.00000 0.00002 -0.00004 -0.00001 -0.00005 D46 -3.14120 -0.00001 -0.00020 -0.00019 -0.00039 3.14159 D47 3.14153 0.00000 0.00010 -0.00007 0.00004 3.14157 D48 0.00036 -0.00001 -0.00013 -0.00022 -0.00034 0.00002 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.582173D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4078 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3722 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4454 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3561 -DE/DX = 0.0 ! ! R9 R(4,10) 1.079 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3657 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3563 -DE/DX = 0.0 ! ! R12 R(6,9) 1.079 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0804 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3952 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3932 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4658 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3896 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0848 -DE/DX = 0.0 ! ! R21 R(17,18) 1.232 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2321 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.3847 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.9331 -DE/DX = 0.0 ! ! A3 A(11,1,21) 118.6822 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2556 -DE/DX = 0.0 ! ! A5 A(1,2,14) 117.9352 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.8092 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.396 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7447 -DE/DX = 0.0 ! ! A9 A(4,3,7) 104.8593 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.1484 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.5458 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.3059 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8734 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4668 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7146 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8186 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.6521 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.4932 -DE/DX = 0.0 ! ! A19 A(6,7,8) 125.8547 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.9474 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.5619 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.4907 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.4026 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2771 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.3203 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.9425 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5182 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.5393 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.3876 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.8608 -DE/DX = 0.0 ! ! A31 A(13,14,15) 118.7516 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.758 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7219 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5201 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.98 -DE/DX = 0.0 ! ! D2 D(11,1,2,14) -0.0071 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -0.0125 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) -179.9997 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) 0.0036 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) -179.9945 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) 179.9963 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) -0.0019 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0183 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 179.9867 -DE/DX = 0.0 ! ! D12 D(14,2,3,7) 0.005 -DE/DX = 0.0 ! ! D13 D(1,2,14,13) 0.0063 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) -180.0182 -DE/DX = 0.0 ! ! D15 D(3,2,14,13) -179.9809 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -0.0054 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -180.0117 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 0.0059 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) -0.0267 -DE/DX = 0.0 ! ! D20 D(7,3,4,10) -180.009 -DE/DX = 0.0 ! ! D21 D(2,3,7,6) 180.0084 -DE/DX = 0.0 ! ! D22 D(2,3,7,8) -0.0061 -DE/DX = 0.0 ! ! D23 D(4,3,7,6) 0.0234 -DE/DX = 0.0 ! ! D24 D(4,3,7,8) 180.0089 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0197 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -179.9944 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0037 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -180.0068 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) -0.0125 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.9983 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) -180.0086 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0056 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.0009 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) -179.999 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.9991 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) -0.0008 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -0.0018 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) -180.0003 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) -180.0019 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.0004 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.9985 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.0041 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.0014 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.9961 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.002 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 180.0222 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) 179.9966 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) 0.0208 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02829411 RMS(Int)= 0.01557490 Iteration 2 RMS(Cart)= 0.00153802 RMS(Int)= 0.01555819 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.01555819 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01555819 Iteration 1 RMS(Cart)= 0.01700889 RMS(Int)= 0.00892868 Iteration 2 RMS(Cart)= 0.00977100 RMS(Int)= 0.00996002 Iteration 3 RMS(Cart)= 0.00561017 RMS(Int)= 0.01131326 Iteration 4 RMS(Cart)= 0.00322012 RMS(Int)= 0.01226000 Iteration 5 RMS(Cart)= 0.00184793 RMS(Int)= 0.01284609 Iteration 6 RMS(Cart)= 0.00106035 RMS(Int)= 0.01319443 Iteration 7 RMS(Cart)= 0.00060839 RMS(Int)= 0.01339792 Iteration 8 RMS(Cart)= 0.00034906 RMS(Int)= 0.01351580 Iteration 9 RMS(Cart)= 0.00020027 RMS(Int)= 0.01358379 Iteration 10 RMS(Cart)= 0.00011490 RMS(Int)= 0.01362292 Iteration 11 RMS(Cart)= 0.00006592 RMS(Int)= 0.01364541 Iteration 12 RMS(Cart)= 0.00003782 RMS(Int)= 0.01365832 Iteration 13 RMS(Cart)= 0.00002170 RMS(Int)= 0.01366573 Iteration 14 RMS(Cart)= 0.00001245 RMS(Int)= 0.01366999 Iteration 15 RMS(Cart)= 0.00000714 RMS(Int)= 0.01367243 Iteration 16 RMS(Cart)= 0.00000410 RMS(Int)= 0.01367383 Iteration 17 RMS(Cart)= 0.00000235 RMS(Int)= 0.01367463 Iteration 18 RMS(Cart)= 0.00000135 RMS(Int)= 0.01367510 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.01367536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043842 0.208677 -0.011834 2 6 0 0.065021 0.301158 1.395447 3 6 0 1.288906 0.029324 2.157706 4 6 0 2.563257 -0.108034 1.665780 5 8 0 3.457136 -0.300107 2.667175 6 6 0 2.754868 -0.261515 3.837842 7 6 0 1.438409 -0.045794 3.593826 8 1 0 0.663199 0.045235 4.341074 9 1 0 3.336668 -0.390409 4.737441 10 1 0 2.981477 -0.095494 0.670704 11 6 0 -1.122455 0.417834 -0.733540 12 6 0 -2.300138 0.707718 -0.044342 13 6 0 -2.326749 0.783632 1.346290 14 6 0 -1.149868 0.571565 2.054024 15 1 0 -1.176809 0.621850 3.137354 16 1 0 -3.260087 1.000645 1.851085 17 7 0 -3.536993 0.928722 -0.799303 18 8 0 -4.561255 1.179060 -0.161871 19 8 0 -3.480305 0.851274 -2.027756 20 1 0 -1.138782 0.356162 -1.814756 21 1 0 0.955289 -0.026401 -0.552536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410476 0.000000 3 C 2.507839 1.467251 0.000000 4 C 3.043378 2.545919 1.372891 0.000000 5 O 4.368813 3.672228 2.251512 1.355988 0.000000 6 C 4.731886 3.676570 2.248664 2.185892 1.365698 7 C 3.874320 2.615232 1.445834 2.233051 2.235758 8 H 4.399787 3.016626 2.271312 3.284952 3.275253 9 H 5.810097 4.727670 3.320323 3.180095 2.075733 10 H 3.031185 3.031222 2.256447 1.079463 2.062526 11 C 1.387391 2.440553 3.784825 4.429192 5.749170 12 C 2.396736 2.798618 4.265029 5.219443 6.443155 13 C 2.791913 2.440443 3.781579 4.980894 6.030967 14 C 2.413380 1.408118 2.500478 3.794718 4.728662 15 H 3.402659 2.163151 2.718556 4.084893 4.748107 16 H 3.874743 3.428298 4.661632 5.930838 6.890504 17 N 3.736436 4.264419 5.730804 6.660672 7.902173 18 O 4.708617 4.959675 6.397398 7.466966 8.630529 19 O 4.110533 4.958859 6.398364 7.147526 8.455540 20 H 2.161221 3.428931 4.667005 5.102421 6.452973 21 H 1.085521 2.166682 2.731266 2.741012 4.086648 6 7 8 9 10 6 C 0.000000 7 C 1.356150 0.000000 8 H 2.173112 1.080563 0.000000 9 H 1.079066 2.242767 2.737577 0.000000 10 H 3.179571 3.305778 4.343482 4.092858 0.000000 11 C 6.032634 5.049660 5.392504 7.104130 4.367799 12 C 6.447003 5.270748 5.334054 7.472946 5.389982 13 C 5.755258 4.462711 4.295784 6.704669 5.422781 14 C 4.372983 3.074296 2.965608 5.315555 4.407556 15 H 4.090122 2.737422 2.273116 4.894530 4.887769 16 H 6.459097 5.119379 4.743946 7.333707 6.446080 17 N 7.906155 6.708494 6.696689 8.924285 6.760207 18 O 8.461596 7.183418 6.989778 9.425692 7.694835 19 O 8.632550 7.523341 7.640702 9.684048 7.066307 20 H 6.891581 6.004685 6.421686 7.969837 4.833016 21 H 4.750703 4.174457 4.902843 5.812686 2.367811 11 12 13 14 15 11 C 0.000000 12 C 1.394979 0.000000 13 C 2.431013 1.392956 0.000000 14 C 2.791934 2.396832 1.389573 0.000000 15 H 3.876648 3.375268 2.134584 1.084831 0.000000 16 H 3.404325 2.144750 1.083066 2.162942 2.477503 17 N 2.468872 1.465817 2.467652 3.737299 4.600207 18 O 3.568139 2.312709 2.724688 4.113004 4.759185 19 O 2.724395 2.312430 3.566434 4.708514 5.660132 20 H 1.083097 2.146324 3.403852 3.874788 4.959378 21 H 2.132399 3.375648 3.877302 3.403440 4.310610 16 17 18 19 20 16 H 0.000000 17 N 2.665785 0.000000 18 O 2.403510 1.232112 0.000000 19 O 3.887958 1.232196 2.181152 0.000000 20 H 4.284120 2.666531 3.888767 2.402756 0.000000 21 H 4.960001 4.599321 5.660213 4.756163 2.474811 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7932980 0.3005717 0.2715406 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.1319826031 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.97D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.001287 -0.003571 0.002797 Rot= 0.999997 0.002337 -0.000497 0.000303 Ang= 0.28 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) = -665.581308025 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001059666 0.002462712 -0.000064276 2 6 -0.002487531 -0.008708429 -0.000238833 3 6 0.002393840 0.008804050 0.000576796 4 6 -0.000710492 -0.002814871 -0.000636532 5 8 -0.000073344 0.000162729 -0.000044407 6 6 0.000208010 0.001244025 0.000044591 7 6 -0.000721002 -0.001948343 -0.000014696 8 1 -0.000119645 -0.000972198 -0.000138888 9 1 -0.000046975 -0.000191429 -0.000030702 10 1 -0.000261500 -0.000145149 0.000161313 11 6 0.000103532 0.000448127 -0.000161793 12 6 0.000007849 0.000051199 -0.000086304 13 6 -0.000025535 -0.000030944 0.000148979 14 6 0.000512980 0.001728399 0.000249364 15 1 0.000124233 0.000478018 0.000013464 16 1 0.000028252 -0.000031561 0.000014536 17 7 -0.000099765 -0.000075126 -0.000065787 18 8 0.000100855 0.000000105 -0.000064356 19 8 -0.000012026 0.000027351 0.000141032 20 1 -0.000003653 -0.000117436 0.000075291 21 1 0.000022252 -0.000371228 0.000121208 ------------------------------------------------------------------- Cartesian Forces: Max 0.008804050 RMS 0.001749450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014133 RMS 0.000483494 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.01323 0.01431 0.01518 0.01682 Eigenvalues --- 0.01750 0.01851 0.01958 0.02045 0.02154 Eigenvalues --- 0.02156 0.02269 0.02296 0.02418 0.02540 Eigenvalues --- 0.03031 0.10726 0.15910 0.15976 0.15994 Eigenvalues --- 0.15999 0.16000 0.16005 0.16097 0.21891 Eigenvalues --- 0.22650 0.22682 0.23420 0.23682 0.24830 Eigenvalues --- 0.24928 0.25055 0.25241 0.27614 0.35277 Eigenvalues --- 0.35310 0.35639 0.35692 0.35900 0.36028 Eigenvalues --- 0.36083 0.36107 0.36591 0.37447 0.40101 Eigenvalues --- 0.41491 0.42830 0.45012 0.45717 0.46313 Eigenvalues --- 0.49621 0.50709 0.51571 0.53442 0.89394 Eigenvalues --- 0.904051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.18688514D-04 EMin= 3.72538914D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04492270 RMS(Int)= 0.00107925 Iteration 2 RMS(Cart)= 0.00192236 RMS(Int)= 0.00016407 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00016407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016407 Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000448 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000485 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66541 -0.00033 0.00000 -0.00097 -0.00089 2.66452 R2 2.62179 0.00001 0.00000 -0.00030 -0.00031 2.62148 R3 2.05134 0.00004 0.00000 0.00009 0.00009 2.05143 R4 2.77270 -0.00025 0.00000 -0.00059 -0.00059 2.77212 R5 2.66096 -0.00016 0.00000 -0.00082 -0.00074 2.66022 R6 2.59439 -0.00060 0.00000 -0.00135 -0.00134 2.59305 R7 2.73223 -0.00025 0.00000 -0.00067 -0.00067 2.73156 R8 2.56245 -0.00005 0.00000 -0.00016 -0.00014 2.56231 R9 2.03989 -0.00025 0.00000 -0.00066 -0.00066 2.03923 R10 2.58079 0.00015 0.00000 0.00050 0.00050 2.58129 R11 2.56275 0.00003 0.00000 0.00008 0.00006 2.56281 R12 2.03914 -0.00003 0.00000 -0.00008 -0.00008 2.03906 R13 2.04197 -0.00009 0.00000 -0.00023 -0.00023 2.04174 R14 2.63613 0.00019 0.00000 0.00065 0.00056 2.63669 R15 2.04676 -0.00007 0.00000 -0.00029 -0.00029 2.04646 R16 2.63231 0.00026 0.00000 0.00042 0.00035 2.63265 R17 2.76999 -0.00000 0.00000 -0.00071 -0.00071 2.76928 R18 2.62591 -0.00006 0.00000 -0.00146 -0.00146 2.62445 R19 2.04670 -0.00002 0.00000 -0.00009 -0.00009 2.04661 R20 2.05003 0.00003 0.00000 -0.00004 -0.00004 2.05000 R21 2.32836 -0.00012 0.00000 -0.00038 -0.00038 2.32798 R22 2.32851 -0.00014 0.00000 -0.00032 -0.00032 2.32820 A1 2.11970 -0.00023 0.00000 -0.00167 -0.00153 2.11817 A2 2.09274 -0.00002 0.00000 0.00022 0.00014 2.09288 A3 2.07074 0.00025 0.00000 0.00148 0.00140 2.07214 A4 2.11614 -0.00054 0.00000 -0.00066 -0.00154 2.11460 A5 2.05587 0.00058 0.00000 0.00381 0.00329 2.05917 A6 2.10862 0.00007 0.00000 0.00166 0.00078 2.10941 A7 2.22264 -0.00052 0.00000 -0.00090 -0.00133 2.22131 A8 2.22926 0.00013 0.00000 0.00208 0.00166 2.23091 A9 1.82836 0.00050 0.00000 0.00290 0.00234 1.83070 A10 1.94062 -0.00017 0.00000 -0.00102 -0.00112 1.93950 A11 2.33058 -0.00007 0.00000 -0.00057 -0.00057 2.33001 A12 2.01198 0.00024 0.00000 0.00162 0.00163 2.01361 A13 1.86508 0.00001 0.00000 0.00050 0.00037 1.86545 A14 1.92776 -0.00001 0.00000 0.00061 0.00034 1.92809 A15 2.01972 0.00001 0.00000 -0.00007 -0.00016 2.01957 A16 2.33560 0.00000 0.00000 -0.00011 -0.00020 2.33540 A17 1.86227 -0.00028 0.00000 -0.00119 -0.00131 1.86096 A18 2.22475 0.00009 0.00000 0.00023 0.00029 2.22504 A19 2.19615 0.00019 0.00000 0.00096 0.00102 2.19717 A20 2.07604 -0.00009 0.00000 -0.00050 -0.00051 2.07553 A21 2.12160 0.00002 0.00000 -0.00020 -0.00019 2.12141 A22 2.08553 0.00006 0.00000 0.00070 0.00071 2.08624 A23 2.11845 0.00009 0.00000 0.00091 0.00082 2.11927 A24 2.08200 -0.00003 0.00000 0.00022 0.00026 2.08226 A25 2.08271 -0.00007 0.00000 -0.00110 -0.00106 2.08165 A26 2.07598 -0.00006 0.00000 0.00022 0.00019 2.07617 A27 2.08597 0.00006 0.00000 0.00025 0.00022 2.08618 A28 2.12122 -0.00000 0.00000 -0.00040 -0.00044 2.12078 A29 2.11977 -0.00028 0.00000 -0.00185 -0.00172 2.11805 A30 2.09137 0.00011 0.00000 0.00053 0.00041 2.09179 A31 2.07203 0.00017 0.00000 0.00126 0.00114 2.07317 A32 2.05514 -0.00000 0.00000 -0.00096 -0.00096 2.05419 A33 2.05464 0.00001 0.00000 0.00018 0.00018 2.05482 A34 2.17340 -0.00001 0.00000 0.00078 0.00078 2.17418 D1 3.10067 0.00105 0.00000 0.04394 0.04393 -3.13859 D2 0.03508 -0.00071 0.00000 -0.02786 -0.02789 0.00719 D3 -0.04575 0.00127 0.00000 0.05052 0.05051 0.00476 D4 -3.11134 -0.00049 0.00000 -0.02128 -0.02131 -3.13265 D5 -0.01535 0.00027 0.00000 0.01056 0.01054 -0.00481 D6 3.13171 0.00029 0.00000 0.01043 0.01042 -3.14106 D7 3.13101 0.00005 0.00000 0.00407 0.00404 3.13505 D8 -0.00512 0.00008 0.00000 0.00393 0.00392 -0.00120 D9 0.20944 -0.00162 0.00000 0.00000 0.00001 0.20944 D10 -3.02705 0.00018 0.00000 0.06626 0.06626 -2.96079 D11 -3.01045 0.00021 0.00000 0.07405 0.07399 -2.93646 D12 0.03625 0.00201 0.00000 0.14031 0.14025 0.17650 D13 -0.03502 0.00076 0.00000 0.02994 0.02998 -0.00504 D14 3.11144 0.00089 0.00000 0.04527 0.04533 -3.12642 D15 -3.10095 -0.00096 0.00000 -0.04143 -0.04151 3.14072 D16 0.04551 -0.00083 0.00000 -0.02609 -0.02616 0.01934 D17 3.09739 0.00033 0.00000 0.01286 0.01282 3.11021 D18 -0.04628 0.00073 0.00000 0.02812 0.02810 -0.01818 D19 0.03338 -0.00115 0.00000 -0.04132 -0.04136 -0.00798 D20 -3.11030 -0.00074 0.00000 -0.02606 -0.02607 -3.13637 D21 -3.09731 -0.00021 0.00000 -0.00905 -0.00914 -3.10644 D22 0.04887 -0.00031 0.00000 -0.00794 -0.00800 0.04086 D23 -0.03369 0.00124 0.00000 0.04523 0.04526 0.01157 D24 3.11249 0.00113 0.00000 0.04634 0.04639 -3.12431 D25 -0.02031 0.00063 0.00000 0.02168 0.02166 0.00135 D26 3.12295 0.00030 0.00000 0.00944 0.00939 3.13235 D27 -0.00269 0.00022 0.00000 0.00919 0.00920 0.00651 D28 -3.13109 -0.00045 0.00000 -0.01863 -0.01862 3.13347 D29 0.02294 -0.00093 0.00000 -0.03427 -0.03425 -0.01131 D30 -3.12314 -0.00082 0.00000 -0.03536 -0.03537 3.12468 D31 -3.13512 -0.00009 0.00000 0.00046 0.00048 -3.13465 D32 0.00198 0.00002 0.00000 -0.00063 -0.00063 0.00135 D33 -0.00570 0.00017 0.00000 0.00582 0.00582 0.00012 D34 -3.14054 0.00004 0.00000 0.00098 0.00098 -3.13956 D35 3.13055 0.00015 0.00000 0.00595 0.00594 3.13648 D36 -0.00429 0.00001 0.00000 0.00111 0.00109 -0.00320 D37 0.00576 -0.00012 0.00000 -0.00381 -0.00380 0.00196 D38 -3.13057 -0.00030 0.00000 -0.01942 -0.01941 3.13320 D39 3.14059 0.00001 0.00000 0.00104 0.00105 -3.14154 D40 0.00426 -0.00017 0.00000 -0.01456 -0.01456 -0.01030 D41 3.13808 0.00009 0.00000 0.01692 0.01692 -3.12819 D42 -0.00354 0.00005 0.00000 0.01725 0.01724 0.01370 D43 0.00310 -0.00004 0.00000 0.01217 0.01218 0.01527 D44 -3.13852 -0.00008 0.00000 0.01249 0.01250 -3.12602 D45 0.01525 -0.00036 0.00000 -0.01467 -0.01466 0.00059 D46 -3.13115 -0.00050 0.00000 -0.02984 -0.02985 3.12218 D47 -3.13171 -0.00018 0.00000 0.00126 0.00127 -3.13044 D48 0.00507 -0.00032 0.00000 -0.01391 -0.01391 -0.00884 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.272399 0.001800 NO RMS Displacement 0.045042 0.001200 NO Predicted change in Energy=-4.856904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037011 0.170756 -0.006679 2 6 0 0.054564 0.267293 1.399907 3 6 0 1.287603 0.038805 2.161039 4 6 0 2.564012 -0.055923 1.666376 5 8 0 3.463573 -0.231500 2.665608 6 6 0 2.758153 -0.253278 3.835119 7 6 0 1.432363 -0.103255 3.592216 8 1 0 0.648698 -0.098912 4.335995 9 1 0 3.341940 -0.395415 4.731378 10 1 0 2.980684 -0.009182 0.672051 11 6 0 -1.125780 0.389427 -0.730904 12 6 0 -2.298788 0.705332 -0.044570 13 6 0 -2.323128 0.804541 1.344819 14 6 0 -1.150101 0.585188 2.055214 15 1 0 -1.168049 0.681077 3.135629 16 1 0 -3.248991 1.059262 1.845641 17 7 0 -3.532600 0.935489 -0.801044 18 8 0 -4.547486 1.226663 -0.166356 19 8 0 -3.482678 0.824013 -2.027003 20 1 0 -1.142794 0.315602 -1.811193 21 1 0 0.946427 -0.080879 -0.543433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410004 0.000000 3 C 2.506071 1.466941 0.000000 4 C 3.039116 2.544171 1.372182 0.000000 5 O 4.363972 3.670442 2.250000 1.355914 0.000000 6 C 4.726926 3.675684 2.247304 2.186341 1.365960 7 C 3.869642 2.615695 1.445477 2.234218 2.236261 8 H 4.393824 3.017899 2.271034 3.285900 3.275865 9 H 5.804506 4.727021 3.318959 3.180356 2.075829 10 H 3.026262 3.027935 2.255196 1.079112 2.063220 11 C 1.387229 2.438951 3.782947 4.422652 5.743171 12 C 2.396490 2.795828 4.262765 5.210918 6.436422 13 C 2.792577 2.438255 3.780205 4.972719 6.025262 14 C 2.415034 1.407729 2.500427 3.789044 4.724992 15 H 3.403924 2.163038 2.718927 4.078008 4.744011 16 H 3.875351 3.426276 4.660632 5.921721 6.884543 17 N 3.736035 4.261269 5.728205 6.651295 7.894680 18 O 4.707234 4.955041 6.393437 7.455021 8.621098 19 O 4.110556 4.956382 6.396235 7.139873 8.448971 20 H 2.160831 3.427413 4.664984 5.096266 6.446680 21 H 1.085570 2.166383 2.728534 2.738697 4.081257 6 7 8 9 10 6 C 0.000000 7 C 1.356182 0.000000 8 H 2.173593 1.080442 0.000000 9 H 1.079023 2.242662 2.738210 0.000000 10 H 3.180267 3.306586 4.344041 4.093631 0.000000 11 C 6.028812 5.047395 5.390799 7.100213 4.357777 12 C 6.445430 5.272714 5.340770 7.472559 5.375583 13 C 5.756735 4.469743 4.312205 6.708329 5.407882 14 C 4.375562 3.083091 2.984231 5.319950 4.396567 15 H 4.096019 2.754232 2.312970 4.903596 4.874183 16 H 6.462706 5.130014 4.768145 7.340568 6.428665 17 N 7.904476 6.710483 6.703910 8.924029 6.744277 18 O 8.460165 7.187082 7.002046 9.426663 7.674867 19 O 8.629774 7.522837 7.642500 9.681845 7.053662 20 H 6.886353 6.000309 6.416321 7.963895 4.824423 21 H 4.741708 4.164161 4.888536 5.801814 2.370811 11 12 13 14 15 11 C 0.000000 12 C 1.395276 0.000000 13 C 2.431992 1.393139 0.000000 14 C 2.793092 2.396457 1.388802 0.000000 15 H 3.877747 3.375326 2.134585 1.084811 0.000000 16 H 3.405185 2.145006 1.083018 2.161945 2.477380 17 N 2.468984 1.465441 2.466718 3.735936 4.599263 18 O 3.567597 2.311550 2.722059 4.109633 4.756192 19 O 2.724648 2.312082 3.565686 4.707701 5.659568 20 H 1.082942 2.146897 3.404800 3.875801 4.960369 21 H 2.133161 3.376153 3.878074 3.404709 4.311275 16 17 18 19 20 16 H 0.000000 17 N 2.664713 0.000000 18 O 2.400468 1.231912 0.000000 19 O 3.886814 1.232028 2.181273 0.000000 20 H 4.285036 2.667551 3.889402 2.404186 0.000000 21 H 4.960759 4.600114 5.659941 4.757812 2.475733 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7909036 0.3007809 0.2719611 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3166741702 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.91D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000578 0.001147 0.002243 Rot= 0.999999 0.001590 -0.000122 0.000006 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581766464 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361160 0.000553891 0.000066867 2 6 -0.000242695 -0.001708222 -0.000304679 3 6 0.000304761 0.000375103 0.000149107 4 6 -0.000219708 0.000149144 -0.000008354 5 8 0.000089749 0.000074213 0.000320820 6 6 0.000141132 -0.001621518 -0.000266966 7 6 -0.000037171 0.001604133 -0.000061243 8 1 -0.000188412 0.000132281 -0.000101139 9 1 0.000026691 -0.000024303 -0.000006253 10 1 -0.000010587 0.000589993 0.000043442 11 6 -0.000328572 0.000111537 -0.000012436 12 6 0.000185372 -0.000353925 -0.000083814 13 6 -0.000381303 0.000587827 -0.000188124 14 6 0.000689176 0.000484744 0.000330714 15 1 0.000145258 -0.000258098 0.000187679 16 1 -0.000083406 -0.000252636 -0.000037400 17 7 0.000122321 -0.000092635 0.000059678 18 8 -0.000331100 0.000042318 -0.000164848 19 8 -0.000096240 0.000118075 -0.000072494 20 1 -0.000070570 0.000031407 -0.000042237 21 1 -0.000075856 -0.000543329 0.000191681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708222 RMS 0.000437080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841997 RMS 0.000256810 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.58D-04 DEPred=-4.86D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.0653D+00 7.0282D-01 Trust test= 9.44D-01 RLast= 2.34D-01 DXMaxT set to 7.03D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.01020 0.01373 0.01444 0.01685 Eigenvalues --- 0.01797 0.01843 0.01966 0.02044 0.02153 Eigenvalues --- 0.02166 0.02294 0.02367 0.02514 0.02637 Eigenvalues --- 0.03848 0.10726 0.15905 0.15975 0.15995 Eigenvalues --- 0.15999 0.16002 0.16005 0.16099 0.21899 Eigenvalues --- 0.22651 0.22686 0.23429 0.23665 0.24972 Eigenvalues --- 0.25028 0.25167 0.25241 0.27644 0.35277 Eigenvalues --- 0.35310 0.35640 0.35692 0.35902 0.36022 Eigenvalues --- 0.36083 0.36107 0.36606 0.37441 0.40135 Eigenvalues --- 0.41471 0.42841 0.45001 0.45718 0.46316 Eigenvalues --- 0.49626 0.50770 0.51566 0.53462 0.89402 Eigenvalues --- 0.904061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16486494D-04 EMin= 3.78217177D-03 Quartic linear search produced a step of -0.00866. Iteration 1 RMS(Cart)= 0.01949669 RMS(Int)= 0.00017817 Iteration 2 RMS(Cart)= 0.00040046 RMS(Int)= 0.00003420 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003420 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66452 -0.00015 0.00001 -0.00051 -0.00049 2.66403 R2 2.62148 0.00039 0.00000 0.00073 0.00074 2.62222 R3 2.05143 -0.00003 -0.00000 -0.00004 -0.00004 2.05139 R4 2.77212 -0.00007 0.00001 -0.00038 -0.00037 2.77174 R5 2.66022 -0.00008 0.00001 -0.00010 -0.00008 2.66014 R6 2.59305 -0.00020 0.00001 -0.00070 -0.00068 2.59237 R7 2.73156 -0.00032 0.00001 -0.00109 -0.00107 2.73048 R8 2.56231 0.00023 0.00000 0.00047 0.00047 2.56278 R9 2.03923 -0.00002 0.00001 -0.00026 -0.00026 2.03897 R10 2.58129 -0.00015 -0.00000 -0.00032 -0.00033 2.58096 R11 2.56281 0.00026 -0.00000 0.00064 0.00064 2.56345 R12 2.03906 0.00001 0.00000 0.00002 0.00002 2.03907 R13 2.04174 0.00007 0.00000 0.00008 0.00008 2.04182 R14 2.63669 -0.00006 -0.00000 -0.00022 -0.00024 2.63645 R15 2.04646 0.00004 0.00000 0.00019 0.00019 2.04665 R16 2.63265 0.00021 -0.00000 0.00050 0.00048 2.63313 R17 2.76928 0.00036 0.00001 0.00154 0.00155 2.77083 R18 2.62445 0.00074 0.00001 0.00256 0.00257 2.62702 R19 2.04661 -0.00001 0.00000 -0.00006 -0.00006 2.04655 R20 2.05000 0.00016 0.00000 0.00046 0.00046 2.05046 R21 2.32798 0.00020 0.00000 0.00043 0.00043 2.32841 R22 2.32820 0.00006 0.00000 0.00017 0.00018 2.32837 A1 2.11817 -0.00003 0.00001 -0.00038 -0.00037 2.11779 A2 2.09288 -0.00015 -0.00000 -0.00128 -0.00135 2.09153 A3 2.07214 0.00017 -0.00001 0.00164 0.00155 2.07369 A4 2.11460 0.00032 0.00001 0.00070 0.00058 2.11518 A5 2.05917 0.00013 -0.00003 0.00091 0.00082 2.05999 A6 2.10941 -0.00045 -0.00001 -0.00150 -0.00164 2.10776 A7 2.22131 0.00026 0.00001 0.00105 0.00102 2.22232 A8 2.23091 -0.00037 -0.00001 -0.00129 -0.00134 2.22957 A9 1.83070 0.00010 -0.00002 0.00066 0.00058 1.83127 A10 1.93950 -0.00000 0.00001 -0.00008 -0.00010 1.93940 A11 2.33001 -0.00007 0.00000 -0.00054 -0.00052 2.32949 A12 2.01361 0.00008 -0.00001 0.00067 0.00067 2.01428 A13 1.86545 -0.00006 -0.00000 -0.00022 -0.00029 1.86516 A14 1.92809 -0.00004 -0.00000 0.00013 0.00006 1.92815 A15 2.01957 -0.00001 0.00000 -0.00017 -0.00017 2.01940 A16 2.33540 0.00005 0.00000 0.00022 0.00022 2.33562 A17 1.86096 0.00001 0.00001 -0.00015 -0.00028 1.86068 A18 2.22504 -0.00023 -0.00000 -0.00149 -0.00160 2.22344 A19 2.19717 0.00021 -0.00001 0.00149 0.00137 2.19854 A20 2.07553 0.00010 0.00000 0.00032 0.00034 2.07586 A21 2.12141 0.00003 0.00000 0.00058 0.00057 2.12198 A22 2.08624 -0.00013 -0.00001 -0.00093 -0.00094 2.08530 A23 2.11927 -0.00006 -0.00001 0.00031 0.00029 2.11956 A24 2.08226 -0.00018 -0.00000 -0.00147 -0.00147 2.08079 A25 2.08165 0.00023 0.00001 0.00117 0.00118 2.08284 A26 2.07617 -0.00008 -0.00000 -0.00060 -0.00061 2.07556 A27 2.08618 -0.00002 -0.00000 -0.00024 -0.00025 2.08593 A28 2.12078 0.00010 0.00000 0.00092 0.00091 2.12169 A29 2.11805 -0.00007 0.00001 -0.00050 -0.00048 2.11757 A30 2.09179 -0.00017 -0.00000 -0.00106 -0.00110 2.09069 A31 2.07317 0.00025 -0.00001 0.00178 0.00173 2.07490 A32 2.05419 0.00039 0.00001 0.00238 0.00239 2.05658 A33 2.05482 -0.00005 -0.00000 -0.00054 -0.00054 2.05427 A34 2.17418 -0.00034 -0.00001 -0.00184 -0.00185 2.17233 D1 -3.13859 0.00005 -0.00038 0.01857 0.01822 -3.12037 D2 0.00719 -0.00006 0.00024 -0.01007 -0.00983 -0.00264 D3 0.00476 0.00032 -0.00044 0.03696 0.03653 0.04129 D4 -3.13265 0.00022 0.00018 0.00832 0.00848 -3.12416 D5 -0.00481 -0.00000 -0.00009 0.00120 0.00111 -0.00370 D6 -3.14106 0.00009 -0.00009 0.00657 0.00648 -3.13458 D7 3.13505 -0.00027 -0.00003 -0.01698 -0.01702 3.11803 D8 -0.00120 -0.00018 -0.00003 -0.01161 -0.01165 -0.01285 D9 0.20944 0.00020 -0.00000 0.00000 -0.00000 0.20944 D10 -2.96079 0.00019 -0.00057 0.02248 0.02190 -2.93889 D11 -2.93646 0.00031 -0.00064 0.02947 0.02882 -2.90764 D12 0.17650 0.00030 -0.00121 0.05195 0.05072 0.22722 D13 -0.00504 0.00007 -0.00026 0.01372 0.01346 0.00842 D14 -3.12642 -0.00010 -0.00039 0.00097 0.00058 -3.12584 D15 3.14072 -0.00004 0.00036 -0.01483 -0.01447 3.12626 D16 0.01934 -0.00021 0.00023 -0.02759 -0.02735 -0.00801 D17 3.11021 0.00059 -0.00011 0.03142 0.03132 3.14153 D18 -0.01818 0.00043 -0.00024 0.02601 0.02578 0.00759 D19 -0.00798 0.00060 0.00036 0.01308 0.01343 0.00545 D20 -3.13637 0.00044 0.00023 0.00766 0.00788 -3.12849 D21 -3.10644 -0.00084 0.00008 -0.04196 -0.04185 3.13489 D22 0.04086 -0.00018 0.00007 -0.01407 -0.01402 0.02685 D23 0.01157 -0.00084 -0.00039 -0.02343 -0.02382 -0.01225 D24 -3.12431 -0.00018 -0.00040 0.00445 0.00402 -3.12029 D25 0.00135 -0.00014 -0.00019 0.00222 0.00205 0.00340 D26 3.13235 -0.00000 -0.00008 0.00656 0.00649 3.13884 D27 0.00651 -0.00044 -0.00008 -0.01811 -0.01819 -0.01169 D28 3.13347 -0.00005 0.00016 -0.00770 -0.00755 3.12592 D29 -0.01131 0.00080 0.00030 0.02596 0.02625 0.01494 D30 3.12468 0.00015 0.00031 -0.00137 -0.00109 3.12360 D31 -3.13465 0.00032 -0.00000 0.01297 0.01297 -3.12168 D32 0.00135 -0.00033 0.00001 -0.01436 -0.01437 -0.01302 D33 0.00012 0.00006 -0.00005 0.00450 0.00444 0.00457 D34 -3.13956 0.00005 -0.00001 0.00210 0.00209 -3.13746 D35 3.13648 -0.00003 -0.00005 -0.00076 -0.00081 3.13567 D36 -0.00320 -0.00004 -0.00001 -0.00315 -0.00316 -0.00636 D37 0.00196 -0.00005 0.00003 -0.00096 -0.00092 0.00104 D38 3.13320 0.00012 0.00017 0.00774 0.00791 3.14111 D39 -3.14154 -0.00004 -0.00001 0.00144 0.00143 -3.14011 D40 -0.01030 0.00013 0.00013 0.01013 0.01026 -0.00005 D41 -3.12819 -0.00002 -0.00015 -0.01863 -0.01878 3.13621 D42 0.01370 -0.00010 -0.00015 -0.02058 -0.02073 -0.00702 D43 0.01527 -0.00003 -0.00011 -0.02098 -0.02108 -0.00581 D44 -3.12602 -0.00011 -0.00011 -0.02292 -0.02303 3.13414 D45 0.00059 -0.00001 0.00013 -0.00839 -0.00826 -0.00767 D46 3.12218 0.00014 0.00026 0.00420 0.00448 3.12666 D47 -3.13044 -0.00019 -0.00001 -0.01726 -0.01727 3.13548 D48 -0.00884 -0.00003 0.00012 -0.00466 -0.00453 -0.01338 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.098545 0.001800 NO RMS Displacement 0.019534 0.001200 NO Predicted change in Energy=-1.099042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034519 0.158397 -0.003920 2 6 0 0.053058 0.262846 1.401828 3 6 0 1.289838 0.055893 2.162672 4 6 0 2.567056 -0.023927 1.668470 5 8 0 3.465300 -0.220631 2.665288 6 6 0 2.757165 -0.274198 3.831927 7 6 0 1.433384 -0.100630 3.591888 8 1 0 0.647076 -0.113355 4.332839 9 1 0 3.338654 -0.443410 4.724982 10 1 0 2.984398 0.042965 0.675728 11 6 0 -1.128216 0.378032 -0.728693 12 6 0 -2.299148 0.704101 -0.043829 13 6 0 -2.321340 0.817856 1.344737 14 6 0 -1.146613 0.601378 2.055865 15 1 0 -1.161342 0.703881 3.135967 16 1 0 -3.247666 1.072987 1.844426 17 7 0 -3.532546 0.932345 -0.803142 18 8 0 -4.552937 1.213117 -0.172157 19 8 0 -3.476836 0.831799 -2.029889 20 1 0 -1.148369 0.292558 -1.808169 21 1 0 0.939196 -0.116904 -0.537008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409745 0.000000 3 C 2.506083 1.466743 0.000000 4 C 3.040374 2.544311 1.371821 0.000000 5 O 4.363324 3.670623 2.249828 1.356165 0.000000 6 C 4.723734 3.675050 2.246870 2.186166 1.365786 7 C 3.867009 2.614150 1.444910 2.233972 2.236442 8 H 4.388229 3.014168 2.269673 3.285298 3.276373 9 H 5.800172 4.726234 3.318492 3.180188 2.075574 10 H 3.029361 3.027923 2.254485 1.078975 2.063759 11 C 1.387619 2.438810 3.782955 4.423007 5.742638 12 C 2.396954 2.795980 4.262586 5.209792 6.436094 13 C 2.793534 2.439070 3.780240 4.970897 6.025572 14 C 2.415371 1.407685 2.499050 3.785817 4.724070 15 H 3.403899 2.162526 2.715782 4.072370 4.741527 16 H 3.876286 3.427390 4.660977 5.919896 6.885578 17 N 3.736537 4.262239 5.728840 6.650448 7.894885 18 O 4.710147 4.959399 6.397547 7.457377 8.625477 19 O 4.109457 4.955860 6.395372 7.137139 8.446630 20 H 2.161606 3.427593 4.665667 5.098193 6.446793 21 H 1.085548 2.165303 2.727835 2.742755 4.080033 6 7 8 9 10 6 C 0.000000 7 C 1.356518 0.000000 8 H 2.174686 1.080486 0.000000 9 H 1.079032 2.243090 2.739946 0.000000 10 H 3.180224 3.306094 4.343037 4.093717 0.000000 11 C 6.026678 5.045625 5.386300 7.097201 4.358699 12 C 6.445530 5.272365 5.338885 7.472828 5.373148 13 C 5.759333 4.471159 4.313630 6.712108 5.403599 14 C 4.377272 3.083597 2.985427 5.322912 4.391110 15 H 4.098255 2.754579 2.317488 4.908280 4.865875 16 H 6.467076 5.132566 4.771648 7.346882 6.423817 17 N 7.905699 6.711467 6.703807 8.925595 6.741559 18 O 8.466545 7.192358 7.006758 9.434154 7.674606 19 O 8.628261 7.522238 7.640961 9.680153 7.049125 20 H 6.883684 5.998389 6.410958 7.959717 4.828230 21 H 4.734697 4.158398 4.878603 5.792457 2.383094 11 12 13 14 15 11 C 0.000000 12 C 1.395149 0.000000 13 C 2.432304 1.393395 0.000000 14 C 2.793561 2.397416 1.390162 0.000000 15 H 3.878515 3.377234 2.137076 1.085056 0.000000 16 H 3.405286 2.145057 1.082987 2.163688 2.481344 17 N 2.468524 1.466261 2.468504 3.738467 4.603410 18 O 3.568727 2.314115 2.727127 4.115987 4.765074 19 O 2.723056 2.312507 3.566997 4.709185 5.662504 20 H 1.083043 2.146289 3.404793 3.876356 4.961234 21 H 2.134454 3.377003 3.878897 3.404338 4.310069 16 17 18 19 20 16 H 0.000000 17 N 2.666562 0.000000 18 O 2.406237 1.232141 0.000000 19 O 3.888574 1.232121 2.180497 0.000000 20 H 4.284574 2.665278 3.887807 2.400353 0.000000 21 H 4.961541 4.600895 5.662649 4.757107 2.478193 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7915469 0.3006475 0.2719479 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2338454339 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.002461 0.005696 -0.000624 Rot= 1.000000 -0.000247 0.000193 -0.000714 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581826475 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188789 -0.000972949 0.000050998 2 6 0.000421835 0.002561936 -0.000309199 3 6 0.000010878 -0.000179268 0.000110804 4 6 -0.000086142 -0.000516979 -0.000172079 5 8 -0.000132231 -0.000706803 0.000101128 6 6 0.000145681 0.000836667 0.000087662 7 6 -0.000041824 -0.001296429 -0.000024116 8 1 -0.000091903 0.000041976 -0.000018872 9 1 0.000038396 0.000331167 0.000049661 10 1 0.000041321 0.000577759 -0.000046397 11 6 -0.000088254 -0.000292326 -0.000018222 12 6 -0.000005392 0.000180378 0.000053926 13 6 0.000232207 -0.000367539 0.000138290 14 6 -0.000599454 -0.000677550 -0.000124451 15 1 0.000038361 0.000116823 -0.000025488 16 1 0.000011968 0.000224905 0.000014700 17 7 -0.000271061 0.000212828 -0.000206705 18 8 0.000387923 -0.000136190 0.000242454 19 8 0.000087479 -0.000109435 0.000025830 20 1 0.000049680 0.000137447 0.000027712 21 1 0.000039322 0.000033581 0.000042362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561936 RMS 0.000458532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585512 RMS 0.000199137 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.00D-05 DEPred=-1.10D-04 R= 5.46D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.1820D+00 3.7547D-01 Trust test= 5.46D-01 RLast= 1.25D-01 DXMaxT set to 7.03D-01 ITU= 1 1 0 Eigenvalues --- 0.00384 0.00870 0.01377 0.01499 0.01686 Eigenvalues --- 0.01794 0.01918 0.01984 0.02046 0.02154 Eigenvalues --- 0.02166 0.02314 0.02501 0.02627 0.02835 Eigenvalues --- 0.04566 0.10743 0.15899 0.15928 0.15991 Eigenvalues --- 0.15998 0.15999 0.16005 0.16098 0.21902 Eigenvalues --- 0.22655 0.22680 0.23429 0.23654 0.24980 Eigenvalues --- 0.25021 0.25131 0.25242 0.27963 0.35273 Eigenvalues --- 0.35310 0.35643 0.35693 0.35902 0.36032 Eigenvalues --- 0.36089 0.36107 0.36644 0.37446 0.40286 Eigenvalues --- 0.41472 0.42844 0.44997 0.45717 0.46318 Eigenvalues --- 0.49632 0.50893 0.51557 0.53446 0.89417 Eigenvalues --- 0.904241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.34252017D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85625 0.14375 Iteration 1 RMS(Cart)= 0.00444410 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66403 -0.00004 0.00007 -0.00014 -0.00007 2.66396 R2 2.62222 -0.00001 -0.00011 0.00021 0.00010 2.62232 R3 2.05139 0.00000 0.00001 -0.00002 -0.00002 2.05137 R4 2.77174 0.00008 0.00005 0.00007 0.00012 2.77186 R5 2.66014 0.00001 0.00001 -0.00008 -0.00007 2.66007 R6 2.59237 -0.00003 0.00010 -0.00020 -0.00010 2.59227 R7 2.73048 0.00008 0.00015 -0.00013 0.00002 2.73051 R8 2.56278 0.00015 -0.00007 0.00031 0.00025 2.56303 R9 2.03897 0.00009 0.00004 0.00015 0.00018 2.03915 R10 2.58096 -0.00002 0.00005 -0.00006 -0.00002 2.58094 R11 2.56345 -0.00001 -0.00009 0.00011 0.00001 2.56345 R12 2.03907 0.00001 -0.00000 0.00003 0.00002 2.03910 R13 2.04182 0.00005 -0.00001 0.00016 0.00014 2.04197 R14 2.63645 0.00001 0.00003 0.00009 0.00012 2.63657 R15 2.04665 -0.00004 -0.00003 -0.00007 -0.00010 2.04655 R16 2.63313 -0.00010 -0.00007 0.00003 -0.00004 2.63310 R17 2.77083 -0.00021 -0.00022 -0.00024 -0.00046 2.77037 R18 2.62702 -0.00050 -0.00037 -0.00035 -0.00072 2.62631 R19 2.04655 0.00005 0.00001 0.00008 0.00009 2.04664 R20 2.05046 -0.00001 -0.00007 0.00010 0.00004 2.05049 R21 2.32841 -0.00023 -0.00006 -0.00017 -0.00023 2.32818 R22 2.32837 -0.00001 -0.00003 -0.00005 -0.00008 2.32830 A1 2.11779 -0.00010 0.00005 -0.00036 -0.00031 2.11749 A2 2.09153 -0.00001 0.00019 -0.00034 -0.00014 2.09139 A3 2.07369 0.00010 -0.00022 0.00068 0.00046 2.07415 A4 2.11518 0.00002 -0.00008 0.00038 0.00029 2.11548 A5 2.05999 0.00008 -0.00012 0.00057 0.00044 2.06043 A6 2.10776 -0.00009 0.00024 -0.00079 -0.00055 2.10721 A7 2.22232 0.00004 -0.00015 0.00031 0.00015 2.22247 A8 2.22957 -0.00009 0.00019 -0.00060 -0.00042 2.22916 A9 1.83127 0.00005 -0.00008 0.00036 0.00027 1.83155 A10 1.93940 -0.00011 0.00001 -0.00039 -0.00039 1.93901 A11 2.32949 -0.00001 0.00008 -0.00029 -0.00024 2.32926 A12 2.01428 0.00011 -0.00010 0.00062 0.00050 2.01478 A13 1.86516 0.00009 0.00004 0.00031 0.00035 1.86551 A14 1.92815 -0.00005 -0.00001 -0.00016 -0.00018 1.92797 A15 2.01940 0.00003 0.00002 0.00005 0.00008 2.01948 A16 2.33562 0.00002 -0.00003 0.00010 0.00008 2.33570 A17 1.86068 0.00002 0.00004 0.00003 0.00006 1.86074 A18 2.22344 -0.00009 0.00023 -0.00068 -0.00045 2.22299 A19 2.19854 0.00008 -0.00020 0.00087 0.00068 2.19922 A20 2.07586 -0.00011 -0.00005 -0.00017 -0.00022 2.07564 A21 2.12198 0.00004 -0.00008 0.00008 -0.00000 2.12198 A22 2.08530 0.00007 0.00014 0.00010 0.00024 2.08553 A23 2.11956 0.00010 -0.00004 0.00027 0.00022 2.11979 A24 2.08079 0.00023 0.00021 0.00051 0.00073 2.08151 A25 2.08284 -0.00033 -0.00017 -0.00078 -0.00095 2.08189 A26 2.07556 0.00001 0.00009 -0.00004 0.00005 2.07561 A27 2.08593 0.00001 0.00004 0.00003 0.00007 2.08601 A28 2.12169 -0.00001 -0.00013 0.00000 -0.00013 2.12156 A29 2.11757 0.00002 0.00007 -0.00024 -0.00017 2.11740 A30 2.09069 -0.00002 0.00016 -0.00035 -0.00019 2.09050 A31 2.07490 0.00000 -0.00025 0.00055 0.00030 2.07520 A32 2.05658 -0.00056 -0.00034 -0.00119 -0.00153 2.05505 A33 2.05427 0.00015 0.00008 0.00039 0.00047 2.05474 A34 2.17233 0.00041 0.00027 0.00080 0.00106 2.17340 D1 -3.12037 -0.00029 -0.00262 -0.00398 -0.00661 -3.12697 D2 -0.00264 0.00026 0.00141 0.00366 0.00508 0.00244 D3 0.04129 -0.00035 -0.00525 -0.00231 -0.00756 0.03373 D4 -3.12416 0.00020 -0.00122 0.00533 0.00412 -3.12005 D5 -0.00370 -0.00006 -0.00016 -0.00038 -0.00054 -0.00424 D6 -3.13458 -0.00015 -0.00093 -0.00191 -0.00284 -3.13742 D7 3.11803 -0.00000 0.00245 -0.00205 0.00040 3.11843 D8 -0.01285 -0.00009 0.00167 -0.00357 -0.00190 -0.01475 D9 0.20944 0.00056 0.00000 0.00000 -0.00000 0.20944 D10 -2.93889 0.00059 -0.00315 0.01501 0.01186 -2.92703 D11 -2.90764 -0.00000 -0.00414 -0.00787 -0.01201 -2.91964 D12 0.22722 0.00002 -0.00729 0.00714 -0.00015 0.22707 D13 0.00842 -0.00029 -0.00194 -0.00504 -0.00697 0.00145 D14 -3.12584 -0.00014 -0.00008 -0.00022 -0.00030 -3.12614 D15 3.12626 0.00026 0.00208 0.00259 0.00466 3.13092 D16 -0.00801 0.00041 0.00393 0.00740 0.01133 0.00333 D17 3.14153 -0.00018 -0.00450 0.00817 0.00367 -3.13798 D18 0.00759 0.00025 -0.00371 0.01925 0.01555 0.02314 D19 0.00545 -0.00020 -0.00193 -0.00411 -0.00604 -0.00058 D20 -3.12849 0.00023 -0.00113 0.00697 0.00584 -3.12265 D21 3.13489 0.00042 0.00602 -0.00392 0.00210 3.13698 D22 0.02685 -0.00004 0.00201 -0.01095 -0.00893 0.01792 D23 -0.01225 0.00044 0.00342 0.00843 0.01186 -0.00039 D24 -3.12029 -0.00002 -0.00058 0.00140 0.00084 -3.11946 D25 0.00340 -0.00012 -0.00029 -0.00177 -0.00207 0.00133 D26 3.13884 -0.00046 -0.00093 -0.01068 -0.01162 3.12722 D27 -0.01169 0.00041 0.00261 0.00748 0.01010 -0.00159 D28 3.12592 0.00028 0.00109 0.00567 0.00676 3.13268 D29 0.01494 -0.00053 -0.00377 -0.00994 -0.01371 0.00123 D30 3.12360 -0.00009 0.00016 -0.00308 -0.00291 3.12069 D31 -3.12168 -0.00036 -0.00186 -0.00767 -0.00954 -3.13122 D32 -0.01302 0.00008 0.00207 -0.00081 0.00126 -0.01176 D33 0.00457 -0.00010 -0.00064 -0.00170 -0.00234 0.00223 D34 -3.13746 -0.00004 -0.00030 -0.00015 -0.00045 -3.13792 D35 3.13567 -0.00002 0.00012 -0.00021 -0.00009 3.13558 D36 -0.00636 0.00004 0.00045 0.00134 0.00179 -0.00456 D37 0.00104 0.00007 0.00013 0.00037 0.00050 0.00154 D38 3.14111 -0.00002 -0.00114 -0.00093 -0.00207 3.13904 D39 -3.14011 0.00001 -0.00021 -0.00118 -0.00138 -3.14150 D40 -0.00005 -0.00008 -0.00147 -0.00248 -0.00396 -0.00400 D41 3.13621 -0.00009 0.00270 0.00080 0.00350 3.13971 D42 -0.00702 0.00006 0.00298 0.00209 0.00507 -0.00196 D43 -0.00581 -0.00003 0.00303 0.00232 0.00535 -0.00046 D44 3.13414 0.00012 0.00331 0.00360 0.00691 3.14105 D45 -0.00767 0.00014 0.00119 0.00308 0.00427 -0.00340 D46 3.12666 -0.00002 -0.00064 -0.00169 -0.00234 3.12432 D47 3.13548 0.00022 0.00248 0.00441 0.00690 -3.14081 D48 -0.01338 0.00007 0.00065 -0.00037 0.00028 -0.01309 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.020501 0.001800 NO RMS Displacement 0.004447 0.001200 NO Predicted change in Energy=-3.177418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035949 0.162762 -0.005077 2 6 0 0.055225 0.271380 1.400309 3 6 0 1.290919 0.060649 2.162002 4 6 0 2.567814 -0.027053 1.668445 5 8 0 3.463990 -0.229723 2.666109 6 6 0 2.755183 -0.276506 3.832622 7 6 0 1.431453 -0.105505 3.590443 8 1 0 0.643750 -0.116557 4.330048 9 1 0 3.335823 -0.442819 4.726788 10 1 0 2.986931 0.046733 0.676834 11 6 0 -1.127861 0.378476 -0.729408 12 6 0 -2.298719 0.704020 -0.044035 13 6 0 -2.320569 0.818395 1.344466 14 6 0 -1.145686 0.603755 2.055153 15 1 0 -1.159387 0.708840 3.135041 16 1 0 -3.246488 1.074990 1.844261 17 7 0 -3.533534 0.928897 -0.801578 18 8 0 -4.551388 1.212799 -0.168141 19 8 0 -3.481503 0.820951 -2.027818 20 1 0 -1.148286 0.292407 -1.808778 21 1 0 0.941015 -0.111790 -0.537875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409709 0.000000 3 C 2.506315 1.466807 0.000000 4 C 3.040896 2.544418 1.371770 0.000000 5 O 4.363571 3.670562 2.249594 1.356296 0.000000 6 C 4.723889 3.675064 2.246933 2.186548 1.365777 7 C 3.866156 2.613949 1.444922 2.234177 2.236297 8 H 4.386429 3.013342 2.269505 3.285448 3.276469 9 H 5.800556 4.726295 3.318620 3.180591 2.075628 10 H 3.030967 3.027999 2.254412 1.079072 2.064275 11 C 1.387674 2.438618 3.783089 4.424044 5.743216 12 C 2.396905 2.795418 4.262163 5.210586 6.436270 13 C 2.793617 2.438594 3.779602 4.971522 6.025480 14 C 2.415633 1.407651 2.498684 3.786495 4.724093 15 H 3.404022 2.162394 2.714950 4.072404 4.740929 16 H 3.876416 3.426981 4.660248 5.920433 6.885363 17 N 3.736654 4.261435 5.728177 6.651414 7.895099 18 O 4.708803 4.956530 6.394495 7.456093 8.623231 19 O 4.110615 4.956060 6.395988 7.139728 8.448475 20 H 2.161610 3.427408 4.665891 5.099269 6.447506 21 H 1.085540 2.165179 2.727912 2.742536 4.079807 6 7 8 9 10 6 C 0.000000 7 C 1.356522 0.000000 8 H 2.175124 1.080562 0.000000 9 H 1.079044 2.243142 2.740639 0.000000 10 H 3.180753 3.306328 4.343171 4.094328 0.000000 11 C 6.026537 5.044347 5.383472 7.097117 4.361087 12 C 6.444519 5.270573 5.335174 7.471550 5.374921 13 C 5.757862 4.469415 4.309876 6.710106 5.404697 14 C 4.376189 3.082500 2.982630 5.321359 4.391874 15 H 4.096509 2.753725 2.315303 4.905802 4.865503 16 H 6.465305 5.130873 4.767901 7.344353 6.424618 17 N 7.904224 6.709019 6.698975 8.923704 6.743914 18 O 8.462275 7.187438 6.999311 9.429183 7.674629 19 O 8.628175 7.520659 7.636694 9.679759 7.053736 20 H 6.883758 5.997081 6.408107 7.959989 4.831008 21 H 4.734931 4.157352 4.876993 5.793216 2.384621 11 12 13 14 15 11 C 0.000000 12 C 1.395215 0.000000 13 C 2.432495 1.393375 0.000000 14 C 2.793716 2.397109 1.389783 0.000000 15 H 3.878672 3.377073 2.136938 1.085075 0.000000 16 H 3.405509 2.145121 1.083034 2.163310 2.481163 17 N 2.468894 1.466018 2.467590 3.737439 4.602387 18 O 3.568144 2.312741 2.723984 4.112515 4.761371 19 O 2.724203 2.312584 3.566521 4.708914 5.662146 20 H 1.082989 2.146448 3.404975 3.876456 4.961339 21 H 2.134782 3.377174 3.878966 3.404426 4.309922 16 17 18 19 20 16 H 0.000000 17 N 2.665371 0.000000 18 O 2.402398 1.232018 0.000000 19 O 3.887514 1.232081 2.180962 0.000000 20 H 4.284809 2.666267 3.888433 2.402340 0.000000 21 H 4.961673 4.601539 5.661954 4.759055 2.478659 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7912817 0.3007273 0.2720099 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2862571252 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.001329 -0.004074 0.000760 Rot= 1.000000 0.000383 -0.000169 0.000230 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581859868 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153119 -0.000637042 0.000071135 2 6 0.000263415 0.001364995 -0.000090150 3 6 -0.000144166 -0.001206907 -0.000105280 4 6 -0.000001836 0.000041851 0.000022987 5 8 0.000068833 0.000248526 0.000109502 6 6 -0.000024585 -0.000309522 -0.000119778 7 6 0.000036189 0.000121259 0.000103753 8 1 -0.000001352 0.000102760 -0.000020021 9 1 0.000007896 0.000042961 0.000000300 10 1 0.000034620 0.000274452 0.000011464 11 6 -0.000087990 -0.000055928 0.000048979 12 6 0.000108191 0.000017224 0.000003418 13 6 0.000103723 -0.000138463 0.000127956 14 6 -0.000210877 0.000018036 -0.000099836 15 1 -0.000006605 -0.000005527 -0.000032280 16 1 0.000012571 0.000040567 -0.000016773 17 7 -0.000046283 -0.000022429 -0.000028730 18 8 0.000008034 0.000004575 -0.000025597 19 8 0.000006646 0.000021369 0.000033386 20 1 0.000003795 0.000032862 -0.000010568 21 1 0.000022898 0.000044382 0.000016132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364995 RMS 0.000261580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561048 RMS 0.000097093 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.34D-05 DEPred=-3.18D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 1.1820D+00 1.3389D-01 Trust test= 1.05D+00 RLast= 4.46D-02 DXMaxT set to 7.03D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00384 0.00913 0.01372 0.01474 0.01684 Eigenvalues --- 0.01807 0.01871 0.01982 0.02044 0.02111 Eigenvalues --- 0.02158 0.02181 0.02321 0.02537 0.03054 Eigenvalues --- 0.04996 0.10769 0.15873 0.15912 0.15993 Eigenvalues --- 0.15997 0.16000 0.16005 0.16097 0.21898 Eigenvalues --- 0.22658 0.22700 0.23438 0.23666 0.24960 Eigenvalues --- 0.25026 0.25150 0.25253 0.28216 0.35277 Eigenvalues --- 0.35310 0.35644 0.35692 0.35905 0.36028 Eigenvalues --- 0.36082 0.36107 0.36731 0.37447 0.40142 Eigenvalues --- 0.41482 0.42863 0.45016 0.45722 0.46309 Eigenvalues --- 0.49638 0.50852 0.51543 0.53419 0.89402 Eigenvalues --- 0.904331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.54434495D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24458 -0.22972 -0.01487 Iteration 1 RMS(Cart)= 0.00195852 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66396 -0.00005 -0.00002 -0.00017 -0.00019 2.66378 R2 2.62232 -0.00000 0.00004 0.00004 0.00008 2.62240 R3 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R4 2.77186 0.00008 0.00002 0.00021 0.00024 2.77210 R5 2.66007 0.00006 -0.00002 0.00013 0.00011 2.66019 R6 2.59227 0.00003 -0.00003 0.00006 0.00003 2.59230 R7 2.73051 0.00003 -0.00001 0.00009 0.00008 2.73058 R8 2.56303 0.00004 0.00007 0.00005 0.00012 2.56315 R9 2.03915 0.00002 0.00004 0.00004 0.00008 2.03923 R10 2.58094 -0.00005 -0.00001 -0.00010 -0.00011 2.58083 R11 2.56345 0.00001 0.00001 -0.00001 -0.00000 2.56345 R12 2.03910 -0.00000 0.00001 -0.00001 -0.00000 2.03909 R13 2.04197 -0.00001 0.00004 -0.00006 -0.00002 2.04195 R14 2.63657 -0.00007 0.00003 -0.00018 -0.00015 2.63642 R15 2.04655 0.00001 -0.00002 0.00002 -0.00000 2.04655 R16 2.63310 -0.00001 -0.00000 0.00000 0.00000 2.63310 R17 2.77037 0.00004 -0.00009 0.00014 0.00005 2.77042 R18 2.62631 -0.00017 -0.00014 -0.00049 -0.00063 2.62568 R19 2.04664 -0.00001 0.00002 -0.00003 -0.00001 2.04663 R20 2.05049 -0.00003 0.00002 -0.00009 -0.00008 2.05042 R21 2.32818 -0.00002 -0.00005 -0.00002 -0.00007 2.32810 R22 2.32830 -0.00004 -0.00002 -0.00005 -0.00006 2.32823 A1 2.11749 -0.00001 -0.00008 -0.00000 -0.00008 2.11741 A2 2.09139 -0.00002 -0.00005 -0.00011 -0.00017 2.09122 A3 2.07415 0.00003 0.00014 0.00014 0.00027 2.07442 A4 2.11548 -0.00003 0.00008 -0.00018 -0.00011 2.11536 A5 2.06043 -0.00003 0.00012 -0.00018 -0.00007 2.06036 A6 2.10721 0.00007 -0.00016 0.00038 0.00021 2.10743 A7 2.22247 0.00004 0.00005 0.00006 0.00010 2.22257 A8 2.22916 -0.00001 -0.00012 0.00003 -0.00010 2.22905 A9 1.83155 -0.00003 0.00008 -0.00008 -0.00001 1.83154 A10 1.93901 0.00002 -0.00010 0.00010 -0.00001 1.93900 A11 2.32926 -0.00002 -0.00007 -0.00013 -0.00022 2.32904 A12 2.01478 -0.00001 0.00013 -0.00009 0.00002 2.01480 A13 1.86551 -0.00002 0.00008 -0.00013 -0.00005 1.86546 A14 1.92797 0.00004 -0.00004 0.00016 0.00010 1.92808 A15 2.01948 -0.00002 0.00002 -0.00009 -0.00007 2.01941 A16 2.33570 -0.00001 0.00002 -0.00002 -0.00000 2.33570 A17 1.86074 -0.00000 0.00001 -0.00006 -0.00005 1.86069 A18 2.22299 -0.00003 -0.00013 -0.00012 -0.00026 2.22273 A19 2.19922 0.00003 0.00019 0.00016 0.00034 2.19956 A20 2.07564 0.00000 -0.00005 0.00006 0.00002 2.07566 A21 2.12198 0.00000 0.00001 -0.00000 0.00000 2.12198 A22 2.08553 -0.00000 0.00004 -0.00005 -0.00001 2.08552 A23 2.11979 0.00001 0.00006 -0.00007 -0.00001 2.11978 A24 2.08151 -0.00003 0.00016 -0.00014 0.00001 2.08152 A25 2.08189 0.00002 -0.00021 0.00021 -0.00000 2.08188 A26 2.07561 -0.00001 0.00000 -0.00001 -0.00001 2.07560 A27 2.08601 -0.00001 0.00001 -0.00008 -0.00007 2.08593 A28 2.12156 0.00001 -0.00002 0.00009 0.00007 2.12164 A29 2.11740 0.00003 -0.00005 0.00020 0.00015 2.11756 A30 2.09050 -0.00001 -0.00006 -0.00004 -0.00011 2.09039 A31 2.07520 -0.00002 0.00010 -0.00015 -0.00006 2.07515 A32 2.05505 0.00003 -0.00034 0.00024 -0.00010 2.05494 A33 2.05474 -0.00002 0.00011 -0.00008 0.00003 2.05477 A34 2.17340 -0.00001 0.00023 -0.00016 0.00007 2.17347 D1 -3.12697 -0.00015 -0.00134 -0.00131 -0.00266 -3.12963 D2 0.00244 0.00011 0.00110 -0.00003 0.00106 0.00350 D3 0.03373 -0.00019 -0.00131 -0.00278 -0.00409 0.02964 D4 -3.12005 0.00007 0.00113 -0.00150 -0.00037 -3.12042 D5 -0.00424 -0.00005 -0.00012 -0.00023 -0.00035 -0.00459 D6 -3.13742 -0.00006 -0.00060 -0.00107 -0.00167 -3.13909 D7 3.11843 -0.00001 -0.00015 0.00122 0.00106 3.11949 D8 -0.01475 -0.00002 -0.00064 0.00038 -0.00026 -0.01500 D9 0.20944 0.00056 -0.00000 0.00000 -0.00000 0.20944 D10 -2.92703 0.00029 0.00323 -0.00086 0.00236 -2.92466 D11 -2.91964 0.00029 -0.00251 -0.00131 -0.00382 -2.92346 D12 0.22707 0.00002 0.00072 -0.00217 -0.00145 0.22562 D13 0.00145 -0.00010 -0.00151 0.00080 -0.00071 0.00074 D14 -3.12614 -0.00010 -0.00007 0.00030 0.00023 -3.12591 D15 3.13092 0.00016 0.00093 0.00206 0.00299 3.13391 D16 0.00333 0.00016 0.00236 0.00157 0.00393 0.00726 D17 -3.13798 -0.00016 0.00136 -0.00218 -0.00081 -3.13879 D18 0.02314 0.00005 0.00419 0.00612 0.01030 0.03345 D19 -0.00058 0.00006 -0.00128 -0.00147 -0.00275 -0.00333 D20 -3.12265 0.00026 0.00155 0.00683 0.00837 -3.11428 D21 3.13698 0.00008 -0.00011 -0.00196 -0.00206 3.13492 D22 0.01792 0.00009 -0.00239 -0.00115 -0.00354 0.01438 D23 -0.00039 -0.00014 0.00255 -0.00267 -0.00012 -0.00051 D24 -3.11946 -0.00013 0.00026 -0.00186 -0.00160 -3.12105 D25 0.00133 0.00005 -0.00048 0.00502 0.00455 0.00588 D26 3.12722 -0.00012 -0.00274 -0.00165 -0.00439 3.12283 D27 -0.00159 -0.00014 0.00220 -0.00680 -0.00460 -0.00619 D28 3.13268 0.00001 0.00154 -0.00158 -0.00004 3.13264 D29 0.00123 0.00017 -0.00296 0.00588 0.00292 0.00415 D30 3.12069 0.00016 -0.00073 0.00508 0.00436 3.12504 D31 -3.13122 -0.00002 -0.00214 -0.00064 -0.00278 -3.13400 D32 -0.01176 -0.00003 0.00009 -0.00143 -0.00134 -0.01310 D33 0.00223 -0.00003 -0.00051 -0.00025 -0.00076 0.00147 D34 -3.13792 -0.00001 -0.00008 -0.00037 -0.00045 -3.13837 D35 3.13558 -0.00002 -0.00004 0.00057 0.00054 3.13612 D36 -0.00456 -0.00000 0.00039 0.00045 0.00084 -0.00372 D37 0.00154 0.00004 0.00011 0.00099 0.00110 0.00264 D38 3.13904 0.00002 -0.00039 -0.00091 -0.00129 3.13775 D39 -3.14150 0.00002 -0.00032 0.00111 0.00080 -3.14070 D40 -0.00400 0.00000 -0.00082 -0.00078 -0.00160 -0.00560 D41 3.13971 0.00000 0.00058 0.00011 0.00069 3.14040 D42 -0.00196 -0.00003 0.00093 -0.00050 0.00043 -0.00152 D43 -0.00046 0.00002 0.00099 -0.00001 0.00098 0.00052 D44 3.14105 -0.00001 0.00135 -0.00062 0.00073 -3.14140 D45 -0.00340 0.00003 0.00092 -0.00127 -0.00034 -0.00374 D46 3.12432 0.00003 -0.00051 -0.00077 -0.00128 3.12304 D47 -3.14081 0.00005 0.00143 0.00067 0.00210 -3.13871 D48 -0.01309 0.00005 0.00000 0.00116 0.00116 -0.01193 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007614 0.001800 NO RMS Displacement 0.001959 0.001200 NO Predicted change in Energy=-3.771421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036209 0.163871 -0.005086 2 6 0 0.055794 0.274188 1.400063 3 6 0 1.291286 0.061821 2.161870 4 6 0 2.567977 -0.029135 1.668328 5 8 0 3.463949 -0.231426 2.666340 6 6 0 2.754531 -0.280494 3.832318 7 6 0 1.431295 -0.105543 3.590263 8 1 0 0.643472 -0.113443 4.329765 9 1 0 3.334940 -0.446848 4.726623 10 1 0 2.987933 0.050555 0.677483 11 6 0 -1.128011 0.378046 -0.729291 12 6 0 -2.298863 0.703282 -0.043926 13 6 0 -2.320604 0.818013 1.344548 14 6 0 -1.145532 0.605375 2.054874 15 1 0 -1.158942 0.711926 3.134581 16 1 0 -3.246325 1.075554 1.844215 17 7 0 -3.533960 0.927097 -0.801373 18 8 0 -4.551589 1.211478 -0.167866 19 8 0 -3.482236 0.818098 -2.027500 20 1 0 -1.148409 0.292178 -1.808675 21 1 0 0.941716 -0.109493 -0.537743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409609 0.000000 3 C 2.506259 1.466933 0.000000 4 C 3.040956 2.544609 1.371786 0.000000 5 O 4.363734 3.670780 2.249655 1.356361 0.000000 6 C 4.723601 3.675148 2.246922 2.186513 1.365718 7 C 3.865926 2.614034 1.444963 2.234215 2.236328 8 H 4.385955 3.013101 2.269393 3.285433 3.276582 9 H 5.800317 4.726383 3.318618 3.180549 2.075528 10 H 3.031735 3.028131 2.254361 1.079114 2.064378 11 C 1.387715 2.438510 3.783096 4.424331 5.743506 12 C 2.396880 2.795288 4.262180 5.210986 6.436553 13 C 2.793562 2.438462 3.779629 4.971994 6.025738 14 C 2.415549 1.407710 2.498997 3.787106 4.724558 15 H 3.403860 2.162348 2.715220 4.072959 4.741338 16 H 3.876353 3.426871 4.660308 5.920927 6.885627 17 N 3.736669 4.261331 5.728221 6.651875 7.895438 18 O 4.708702 4.956298 6.394417 7.456470 8.623430 19 O 4.110672 4.955974 6.396037 7.140169 8.448853 20 H 2.161647 3.427306 4.665877 5.099443 6.447773 21 H 1.085538 2.164985 2.727537 2.741884 4.079543 6 7 8 9 10 6 C 0.000000 7 C 1.356522 0.000000 8 H 2.175299 1.080551 0.000000 9 H 1.079042 2.243139 2.740923 0.000000 10 H 3.180732 3.306324 4.343104 4.094308 0.000000 11 C 6.026283 5.044051 5.382728 7.096858 4.362025 12 C 6.444367 5.270256 5.334186 7.471324 5.375565 13 C 5.757839 4.469109 4.308698 6.709955 5.405048 14 C 4.376592 3.082671 2.982007 5.321659 4.392104 15 H 4.097194 2.754129 2.314820 4.906356 4.865318 16 H 6.465422 5.130672 4.766780 7.344320 6.424785 17 N 7.904080 6.708693 6.697928 8.923467 6.744660 18 O 8.462082 7.187000 6.998054 9.428861 7.675074 19 O 8.627956 7.520316 7.635709 9.679471 7.054725 20 H 6.883436 5.996798 6.407481 7.959693 4.832049 21 H 4.734234 4.156938 4.876637 5.792658 2.385245 11 12 13 14 15 11 C 0.000000 12 C 1.395133 0.000000 13 C 2.432418 1.393376 0.000000 14 C 2.793486 2.396814 1.389451 0.000000 15 H 3.878394 3.376744 2.136571 1.085034 0.000000 16 H 3.405393 2.145075 1.083029 2.163047 2.480814 17 N 2.468855 1.466044 2.467611 3.737143 4.602037 18 O 3.568010 2.312661 2.723876 4.112074 4.760857 19 O 2.724218 2.312600 3.566524 4.708632 5.661806 20 H 1.082986 2.146366 3.404902 3.876224 4.961056 21 H 2.134983 3.377248 3.878920 3.404307 4.309693 16 17 18 19 20 16 H 0.000000 17 N 2.665316 0.000000 18 O 2.402219 1.231979 0.000000 19 O 3.887430 1.232049 2.180941 0.000000 20 H 4.284686 2.666202 3.888316 2.402336 0.000000 21 H 4.961627 4.601705 5.661993 4.759322 2.478958 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7914571 0.3007233 0.2720085 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2923303592 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000332 -0.001522 0.000108 Rot= 1.000000 0.000090 -0.000034 0.000037 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) = -665.581862823 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119659 -0.000492851 0.000035718 2 6 0.000239812 0.001004940 0.000002017 3 6 -0.000200904 -0.001280887 -0.000125389 4 6 0.000081135 0.000730936 0.000073235 5 8 -0.000028291 -0.000280467 -0.000010983 6 6 0.000024240 0.000191530 -0.000007485 7 6 0.000012568 0.000058703 0.000033003 8 1 0.000004372 -0.000029143 -0.000011606 9 1 -0.000002228 -0.000011542 0.000001743 10 1 0.000013021 0.000065334 0.000015762 11 6 -0.000018702 0.000037238 0.000004909 12 6 0.000052126 -0.000080551 -0.000020647 13 6 -0.000051745 0.000110110 -0.000008019 14 6 0.000059824 0.000071897 0.000043597 15 1 -0.000012618 -0.000048477 0.000008472 16 1 -0.000008954 -0.000038674 -0.000005038 17 7 0.000017344 -0.000005811 0.000005248 18 8 -0.000051456 0.000006433 -0.000015249 19 8 0.000000497 0.000013164 -0.000003326 20 1 -0.000005111 -0.000016337 -0.000010420 21 1 -0.000005270 -0.000005545 -0.000005542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280887 RMS 0.000243694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520497 RMS 0.000083137 Search for a local minimum. Step number 5 out of a maximum of 114 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.96D-06 DEPred=-3.77D-06 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.1820D+00 5.9766D-02 Trust test= 7.84D-01 RLast= 1.99D-02 DXMaxT set to 7.03D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00387 0.00890 0.01351 0.01573 0.01586 Eigenvalues --- 0.01688 0.01822 0.01962 0.01999 0.02047 Eigenvalues --- 0.02158 0.02199 0.02354 0.02552 0.04253 Eigenvalues --- 0.04840 0.10767 0.15894 0.15910 0.15993 Eigenvalues --- 0.15996 0.16001 0.16006 0.16097 0.21905 Eigenvalues --- 0.22659 0.22699 0.23437 0.23681 0.24948 Eigenvalues --- 0.25033 0.25205 0.25268 0.28287 0.35280 Eigenvalues --- 0.35310 0.35647 0.35692 0.35910 0.36046 Eigenvalues --- 0.36083 0.36107 0.36704 0.37451 0.40376 Eigenvalues --- 0.41472 0.42827 0.45000 0.45725 0.46343 Eigenvalues --- 0.49638 0.51020 0.51541 0.53408 0.89428 Eigenvalues --- 0.904451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.88292623D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86134 0.24448 -0.07776 -0.02806 Iteration 1 RMS(Cart)= 0.00083364 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66378 0.00002 0.00001 0.00000 0.00001 2.66378 R2 2.62240 0.00000 0.00002 -0.00002 -0.00000 2.62240 R3 2.05137 -0.00000 -0.00000 0.00000 0.00000 2.05137 R4 2.77210 -0.00002 -0.00003 0.00003 0.00000 2.77210 R5 2.66019 0.00004 -0.00002 0.00013 0.00010 2.66029 R6 2.59230 0.00001 -0.00003 0.00006 0.00002 2.59232 R7 2.73058 0.00001 -0.00004 0.00008 0.00004 2.73062 R8 2.56315 0.00000 0.00002 0.00001 0.00003 2.56318 R9 2.03923 -0.00000 0.00000 -0.00000 -0.00000 2.03923 R10 2.58083 -0.00002 0.00000 -0.00006 -0.00006 2.58078 R11 2.56345 -0.00000 0.00002 -0.00002 -0.00000 2.56345 R12 2.03909 0.00000 0.00000 -0.00000 0.00000 2.03910 R13 2.04195 -0.00001 0.00002 -0.00005 -0.00003 2.04191 R14 2.63642 -0.00003 0.00003 -0.00012 -0.00009 2.63633 R15 2.04655 0.00001 -0.00000 0.00004 0.00003 2.04658 R16 2.63310 0.00003 0.00001 0.00004 0.00005 2.63315 R17 2.77042 0.00004 -0.00001 0.00014 0.00013 2.77055 R18 2.62568 0.00009 0.00008 0.00005 0.00013 2.62581 R19 2.04663 -0.00000 0.00001 -0.00002 -0.00001 2.04662 R20 2.05042 0.00000 0.00003 -0.00003 -0.00001 2.05041 R21 2.32810 0.00004 -0.00000 0.00004 0.00003 2.32814 R22 2.32823 0.00000 0.00001 -0.00000 0.00000 2.32824 A1 2.11741 0.00002 -0.00003 0.00008 0.00005 2.11745 A2 2.09122 -0.00000 -0.00003 -0.00001 -0.00005 2.09118 A3 2.07442 -0.00002 0.00005 -0.00006 -0.00001 2.07442 A4 2.11536 -0.00001 0.00006 -0.00013 -0.00007 2.11529 A5 2.06036 -0.00001 0.00008 -0.00012 -0.00005 2.06032 A6 2.10743 0.00002 -0.00013 0.00026 0.00012 2.10754 A7 2.22257 0.00001 0.00003 0.00003 0.00006 2.22263 A8 2.22905 0.00000 -0.00007 0.00007 -0.00001 2.22905 A9 1.83154 -0.00002 0.00005 -0.00009 -0.00005 1.83149 A10 1.93900 0.00001 -0.00004 0.00008 0.00004 1.93904 A11 2.32904 0.00001 -0.00001 0.00001 0.00000 2.32904 A12 2.01480 -0.00001 0.00007 -0.00012 -0.00005 2.01475 A13 1.86546 -0.00000 0.00004 -0.00006 -0.00003 1.86543 A14 1.92808 0.00001 -0.00003 0.00008 0.00005 1.92812 A15 2.01941 -0.00000 0.00001 -0.00004 -0.00002 2.01939 A16 2.33570 -0.00001 0.00001 -0.00004 -0.00003 2.33567 A17 1.86069 0.00000 0.00001 -0.00000 0.00000 1.86069 A18 2.22273 -0.00000 -0.00006 0.00001 -0.00005 2.22269 A19 2.19956 -0.00000 0.00006 -0.00001 0.00005 2.19960 A20 2.07566 0.00001 -0.00002 0.00002 0.00001 2.07566 A21 2.12198 -0.00000 0.00002 0.00001 0.00002 2.12201 A22 2.08552 -0.00001 0.00000 -0.00003 -0.00003 2.08549 A23 2.11978 0.00001 0.00003 0.00002 0.00005 2.11983 A24 2.08152 -0.00004 0.00003 -0.00018 -0.00015 2.08137 A25 2.08188 0.00003 -0.00007 0.00017 0.00010 2.08198 A26 2.07560 -0.00001 -0.00001 -0.00005 -0.00006 2.07554 A27 2.08593 -0.00000 0.00001 -0.00004 -0.00003 2.08591 A28 2.12164 0.00001 0.00000 0.00009 0.00009 2.12173 A29 2.11756 -0.00001 -0.00005 0.00006 0.00000 2.11756 A30 2.09039 0.00001 -0.00004 0.00006 0.00002 2.09041 A31 2.07515 0.00001 0.00009 -0.00009 0.00000 2.07515 A32 2.05494 0.00006 -0.00008 0.00029 0.00021 2.05515 A33 2.05477 -0.00003 0.00003 -0.00013 -0.00010 2.05468 A34 2.17347 -0.00003 0.00005 -0.00016 -0.00011 2.17336 D1 -3.12963 -0.00010 0.00018 -0.00042 -0.00024 -3.12987 D2 0.00350 0.00007 0.00011 -0.00053 -0.00042 0.00308 D3 0.02964 -0.00010 0.00079 -0.00063 0.00017 0.02981 D4 -3.12042 0.00007 0.00072 -0.00073 -0.00001 -3.12043 D5 -0.00459 -0.00004 0.00002 -0.00014 -0.00012 -0.00470 D6 -3.13909 -0.00001 0.00011 0.00016 0.00027 -3.13882 D7 3.11949 -0.00004 -0.00058 0.00006 -0.00052 3.11897 D8 -0.01500 -0.00001 -0.00049 0.00036 -0.00014 -0.01514 D9 0.20944 0.00052 -0.00000 0.00000 0.00000 0.20944 D10 -2.92466 0.00025 0.00154 -0.00238 -0.00083 -2.92550 D11 -2.92346 0.00034 0.00007 0.00011 0.00018 -2.92328 D12 0.22562 0.00007 0.00161 -0.00226 -0.00065 0.22497 D13 0.00074 -0.00008 -0.00026 0.00087 0.00060 0.00135 D14 -3.12591 -0.00010 -0.00005 -0.00127 -0.00132 -3.12723 D15 3.13391 0.00010 -0.00033 0.00076 0.00043 3.13434 D16 0.00726 0.00008 -0.00011 -0.00138 -0.00149 0.00576 D17 -3.13879 -0.00004 0.00138 -0.00002 0.00136 -3.13743 D18 0.03345 -0.00011 0.00094 0.00073 0.00167 0.03511 D19 -0.00333 0.00017 0.00012 0.00193 0.00205 -0.00128 D20 -3.11428 0.00011 -0.00032 0.00267 0.00235 -3.11193 D21 3.13492 0.00010 -0.00067 0.00074 0.00008 3.13499 D22 0.01438 0.00014 -0.00085 0.00105 0.00021 0.01459 D23 -0.00051 -0.00011 0.00060 -0.00121 -0.00061 -0.00112 D24 -3.12105 -0.00008 0.00042 -0.00090 -0.00048 -3.12153 D25 0.00588 -0.00017 -0.00079 -0.00190 -0.00269 0.00319 D26 3.12283 -0.00012 -0.00044 -0.00250 -0.00293 3.11990 D27 -0.00619 0.00009 0.00120 0.00107 0.00226 -0.00393 D28 3.13264 0.00006 0.00051 0.00067 0.00118 3.13382 D29 0.00415 0.00002 -0.00112 0.00011 -0.00101 0.00313 D30 3.12504 -0.00001 -0.00094 -0.00020 -0.00114 3.12390 D31 -3.13400 0.00005 -0.00026 0.00060 0.00033 -3.13366 D32 -0.01310 0.00002 -0.00008 0.00029 0.00021 -0.01289 D33 0.00147 0.00000 -0.00002 0.00051 0.00049 0.00196 D34 -3.13837 0.00001 0.00007 0.00006 0.00014 -3.13824 D35 3.13612 -0.00003 -0.00011 0.00022 0.00012 3.13623 D36 -0.00372 -0.00002 -0.00002 -0.00023 -0.00024 -0.00397 D37 0.00264 -0.00000 -0.00012 -0.00019 -0.00031 0.00233 D38 3.13775 0.00004 0.00018 0.00063 0.00081 3.13856 D39 -3.14070 -0.00001 -0.00022 0.00026 0.00004 -3.14066 D40 -0.00560 0.00003 0.00009 0.00108 0.00117 -0.00443 D41 3.14040 -0.00001 -0.00025 -0.00146 -0.00171 3.13868 D42 -0.00152 -0.00002 -0.00011 -0.00176 -0.00186 -0.00339 D43 0.00052 0.00000 -0.00016 -0.00190 -0.00206 -0.00155 D44 -3.14140 -0.00001 -0.00002 -0.00220 -0.00221 3.13957 D45 -0.00374 0.00004 0.00027 -0.00051 -0.00025 -0.00399 D46 3.12304 0.00006 0.00005 0.00160 0.00166 3.12470 D47 -3.13871 -0.00001 -0.00005 -0.00135 -0.00139 -3.14010 D48 -0.01193 0.00001 -0.00026 0.00077 0.00051 -0.01142 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004571 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-9.315451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036163 0.164058 -0.004989 2 6 0 0.055802 0.274350 1.400165 3 6 0 1.291314 0.061661 2.161853 4 6 0 2.567977 -0.029599 1.668258 5 8 0 3.463794 -0.233845 2.666031 6 6 0 2.754683 -0.280421 3.832261 7 6 0 1.431506 -0.104838 3.590349 8 1 0 0.643791 -0.111877 4.329949 9 1 0 3.335114 -0.446785 4.726553 10 1 0 2.988078 0.051295 0.677573 11 6 0 -1.128057 0.378226 -0.729197 12 6 0 -2.298910 0.703297 -0.043854 13 6 0 -2.320638 0.818472 1.344609 14 6 0 -1.145460 0.606039 2.054956 15 1 0 -1.159158 0.711394 3.134773 16 1 0 -3.246604 1.075140 1.844258 17 7 0 -3.533989 0.926903 -0.801521 18 8 0 -4.552315 1.209362 -0.168239 19 8 0 -3.481506 0.819805 -2.027784 20 1 0 -1.148532 0.292129 -1.808578 21 1 0 0.941580 -0.109665 -0.537613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409613 0.000000 3 C 2.506210 1.466933 0.000000 4 C 3.040944 2.544657 1.371799 0.000000 5 O 4.363637 3.670843 2.249709 1.356376 0.000000 6 C 4.723600 3.675163 2.246939 2.186477 1.365687 7 C 3.865972 2.614048 1.444983 2.234203 2.236337 8 H 4.386005 3.013061 2.269371 3.285401 3.276572 9 H 5.800318 4.726391 3.318633 3.180521 2.075489 10 H 3.031898 3.028223 2.254374 1.079113 2.064359 11 C 1.387715 2.438544 3.783085 4.424339 5.743457 12 C 2.396843 2.795328 4.262223 5.211051 6.436651 13 C 2.793597 2.438570 3.779795 4.972176 6.026043 14 C 2.415564 1.407764 2.499128 3.787240 4.724833 15 H 3.403890 2.162406 2.715426 4.073238 4.741823 16 H 3.876383 3.427006 4.660547 5.921214 6.886087 17 N 3.736627 4.261438 5.728331 6.651969 7.895583 18 O 4.708869 4.956701 6.394884 7.456963 8.624033 19 O 4.110438 4.955896 6.395909 7.139920 8.448626 20 H 2.161675 3.427356 4.665864 5.099444 6.447661 21 H 1.085538 2.164961 2.727413 2.741796 4.079255 6 7 8 9 10 6 C 0.000000 7 C 1.356521 0.000000 8 H 2.175308 1.080534 0.000000 9 H 1.079043 2.243126 2.740927 0.000000 10 H 3.180655 3.306291 4.343059 4.094235 0.000000 11 C 6.026308 5.044124 5.382806 7.096882 4.362161 12 C 6.444438 5.270343 5.334244 7.471392 5.375668 13 C 5.758026 4.469276 4.308787 6.710138 5.405179 14 C 4.376727 3.082780 2.982016 5.321787 4.392159 15 H 4.097357 2.754146 2.314486 4.906488 4.865503 16 H 6.465690 5.130876 4.766848 7.344582 6.425003 17 N 7.904237 6.708886 6.698126 8.923632 6.744758 18 O 8.462605 7.187504 6.998492 9.429388 7.675548 19 O 8.627902 7.520377 7.635894 9.679444 7.054437 20 H 6.883456 5.996881 6.407586 7.959712 4.832234 21 H 4.734163 4.156936 4.876664 5.792590 2.385527 11 12 13 14 15 11 C 0.000000 12 C 1.395086 0.000000 13 C 2.432435 1.393402 0.000000 14 C 2.793512 2.396854 1.389519 0.000000 15 H 3.878431 3.376799 2.136630 1.085031 0.000000 16 H 3.405379 2.145078 1.083023 2.163158 2.480962 17 N 2.468763 1.466110 2.467763 3.737310 4.602247 18 O 3.568054 2.312879 2.724314 4.112573 4.761447 19 O 2.723976 2.312593 3.566602 4.708670 5.661894 20 H 1.083003 2.146317 3.404917 3.876266 4.961110 21 H 2.134980 3.377201 3.878952 3.404318 4.309716 16 17 18 19 20 16 H 0.000000 17 N 2.665467 0.000000 18 O 2.402716 1.231997 0.000000 19 O 3.887555 1.232049 2.180893 0.000000 20 H 4.284650 2.665991 3.888157 2.401928 0.000000 21 H 4.961649 4.601613 5.662081 4.759014 2.478984 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7914929 0.3007125 0.2719936 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2815904273 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000036 -0.000075 -0.000146 Rot= 1.000000 -0.000044 0.000011 0.000010 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) = -665.581863512 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112800 -0.000512562 0.000039129 2 6 0.000219356 0.001100313 -0.000005652 3 6 -0.000175457 -0.001163421 -0.000082092 4 6 0.000057889 0.000538127 0.000041622 5 8 -0.000005603 0.000070982 0.000005605 6 6 -0.000002516 -0.000012906 -0.000000363 7 6 0.000012183 0.000042776 0.000005562 8 1 0.000002549 -0.000013424 0.000003662 9 1 -0.000006071 -0.000030537 0.000000921 10 1 0.000001008 -0.000013212 0.000002721 11 6 0.000008069 0.000013279 -0.000013398 12 6 0.000005249 -0.000003396 -0.000002452 13 6 -0.000018898 0.000020280 -0.000013857 14 6 0.000016204 -0.000044801 0.000016453 15 1 0.000000193 0.000013482 0.000003192 16 1 -0.000002321 -0.000000327 0.000001063 17 7 -0.000003092 0.000014035 -0.000005358 18 8 0.000005282 -0.000006168 0.000013668 19 8 0.000000927 -0.000005126 -0.000006839 20 1 0.000001520 -0.000007893 0.000002558 21 1 -0.000003671 0.000000500 -0.000006144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163421 RMS 0.000226605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507227 RMS 0.000076753 Search for a local minimum. Step number 6 out of a maximum of 114 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.89D-07 DEPred=-9.32D-07 R= 7.40D-01 Trust test= 7.40D-01 RLast= 8.33D-03 DXMaxT set to 7.03D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00384 0.00922 0.01428 0.01566 0.01586 Eigenvalues --- 0.01706 0.01841 0.01977 0.02027 0.02146 Eigenvalues --- 0.02160 0.02199 0.02342 0.02591 0.04685 Eigenvalues --- 0.05197 0.10778 0.15907 0.15917 0.15990 Eigenvalues --- 0.15994 0.16001 0.16006 0.16096 0.21910 Eigenvalues --- 0.22657 0.22699 0.23433 0.23671 0.24963 Eigenvalues --- 0.25029 0.25209 0.25276 0.28494 0.35281 Eigenvalues --- 0.35310 0.35648 0.35692 0.35907 0.36039 Eigenvalues --- 0.36088 0.36107 0.36783 0.37440 0.40349 Eigenvalues --- 0.41453 0.42886 0.44985 0.45712 0.46341 Eigenvalues --- 0.49639 0.50975 0.51539 0.53431 0.89424 Eigenvalues --- 0.904491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.46754157D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90263 0.08215 -0.00238 0.01722 0.00037 Iteration 1 RMS(Cart)= 0.00027185 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66378 0.00002 0.00000 0.00004 0.00005 2.66383 R2 2.62240 -0.00000 -0.00000 -0.00001 -0.00002 2.62238 R3 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R4 2.77210 -0.00002 -0.00001 -0.00006 -0.00007 2.77204 R5 2.66029 -0.00001 -0.00001 0.00001 -0.00000 2.66028 R6 2.59232 -0.00000 -0.00000 0.00000 -0.00000 2.59232 R7 2.73062 0.00001 -0.00000 0.00002 0.00002 2.73064 R8 2.56318 -0.00000 -0.00001 0.00000 -0.00001 2.56317 R9 2.03923 -0.00000 -0.00000 -0.00000 -0.00001 2.03922 R10 2.58078 -0.00000 0.00001 -0.00001 -0.00000 2.58077 R11 2.56345 -0.00001 -0.00000 -0.00002 -0.00002 2.56344 R12 2.03910 0.00000 -0.00000 0.00001 0.00001 2.03910 R13 2.04191 0.00000 0.00000 -0.00000 0.00000 2.04191 R14 2.63633 0.00000 0.00001 0.00000 0.00001 2.63634 R15 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R16 2.63315 0.00000 -0.00000 0.00001 0.00001 2.63315 R17 2.77055 -0.00000 -0.00001 -0.00000 -0.00001 2.77054 R18 2.62581 0.00002 0.00001 0.00007 0.00007 2.62589 R19 2.04662 0.00000 -0.00000 0.00001 0.00001 2.04662 R20 2.05041 0.00000 0.00000 0.00001 0.00001 2.05042 R21 2.32814 0.00000 0.00000 0.00000 0.00001 2.32814 R22 2.32824 0.00001 0.00000 0.00001 0.00001 2.32824 A1 2.11745 0.00000 0.00000 0.00002 0.00002 2.11748 A2 2.09118 0.00001 0.00001 0.00003 0.00004 2.09122 A3 2.07442 -0.00001 -0.00001 -0.00005 -0.00006 2.07436 A4 2.11529 -0.00001 0.00000 -0.00003 -0.00002 2.11527 A5 2.06032 0.00000 -0.00000 0.00002 0.00002 2.06034 A6 2.10754 0.00000 -0.00000 0.00001 0.00000 2.10755 A7 2.22263 -0.00001 -0.00001 -0.00002 -0.00003 2.22260 A8 2.22905 0.00001 0.00001 0.00002 0.00003 2.22908 A9 1.83149 0.00000 -0.00000 0.00000 0.00000 1.83150 A10 1.93904 -0.00001 0.00000 -0.00002 -0.00002 1.93902 A11 2.32904 0.00001 0.00001 0.00003 0.00004 2.32908 A12 2.01475 -0.00000 -0.00000 -0.00001 -0.00002 2.01473 A13 1.86543 0.00001 -0.00000 0.00003 0.00003 1.86546 A14 1.92812 -0.00000 -0.00000 -0.00002 -0.00002 1.92810 A15 2.01939 0.00001 0.00000 0.00003 0.00003 2.01942 A16 2.33567 -0.00000 0.00000 -0.00002 -0.00002 2.33565 A17 1.86069 0.00000 -0.00000 0.00001 0.00001 1.86069 A18 2.22269 0.00001 0.00002 0.00001 0.00003 2.22272 A19 2.19960 -0.00001 -0.00002 -0.00003 -0.00005 2.19955 A20 2.07566 -0.00001 0.00000 -0.00004 -0.00004 2.07563 A21 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A22 2.08549 0.00001 -0.00000 0.00004 0.00004 2.08553 A23 2.11983 0.00001 -0.00001 0.00005 0.00004 2.11987 A24 2.08137 0.00001 0.00000 0.00004 0.00004 2.08141 A25 2.08198 -0.00002 0.00001 -0.00009 -0.00008 2.08190 A26 2.07554 0.00000 0.00001 -0.00000 0.00000 2.07554 A27 2.08591 -0.00000 0.00000 0.00000 0.00001 2.08591 A28 2.12173 -0.00000 -0.00001 0.00000 -0.00001 2.12172 A29 2.11756 -0.00001 0.00000 -0.00005 -0.00004 2.11751 A30 2.09041 0.00001 0.00000 0.00003 0.00004 2.09045 A31 2.07515 0.00000 -0.00001 0.00001 -0.00000 2.07515 A32 2.05515 -0.00002 0.00001 -0.00008 -0.00007 2.05508 A33 2.05468 0.00001 0.00000 0.00002 0.00002 2.05470 A34 2.17336 0.00001 -0.00001 0.00006 0.00005 2.17341 D1 -3.12987 -0.00009 0.00017 0.00013 0.00031 -3.12957 D2 0.00308 0.00009 -0.00006 0.00029 0.00023 0.00331 D3 0.02981 -0.00011 0.00017 0.00012 0.00029 0.03009 D4 -3.12043 0.00008 -0.00007 0.00028 0.00021 -3.12022 D5 -0.00470 -0.00004 0.00003 -0.00002 0.00001 -0.00470 D6 -3.13882 -0.00002 0.00005 0.00009 0.00014 -3.13868 D7 3.11897 -0.00002 0.00003 -0.00001 0.00003 3.11900 D8 -0.01514 -0.00001 0.00005 0.00010 0.00016 -0.01498 D9 0.20944 0.00051 0.00000 0.00000 0.00000 0.20944 D10 -2.92550 0.00028 -0.00017 -0.00011 -0.00028 -2.92578 D11 -2.92328 0.00032 0.00024 -0.00016 0.00008 -2.92320 D12 0.22497 0.00009 0.00007 -0.00027 -0.00021 0.22476 D13 0.00135 -0.00009 0.00007 -0.00052 -0.00045 0.00090 D14 -3.12723 -0.00007 0.00013 0.00008 0.00021 -3.12702 D15 3.13434 0.00009 -0.00016 -0.00036 -0.00053 3.13381 D16 0.00576 0.00011 -0.00010 0.00023 0.00013 0.00590 D17 -3.13743 -0.00012 -0.00020 -0.00024 -0.00044 -3.13787 D18 0.03511 -0.00012 -0.00060 0.00016 -0.00044 0.03467 D19 -0.00128 0.00007 -0.00006 -0.00015 -0.00021 -0.00149 D20 -3.11193 0.00007 -0.00046 0.00025 -0.00021 -3.11214 D21 3.13499 0.00010 0.00000 0.00012 0.00012 3.13512 D22 0.01459 0.00013 0.00020 0.00057 0.00077 0.01536 D23 -0.00112 -0.00009 -0.00014 0.00003 -0.00011 -0.00123 D24 -3.12153 -0.00006 0.00005 0.00048 0.00054 -3.12099 D25 0.00319 -0.00002 0.00023 0.00021 0.00044 0.00363 D26 3.11990 -0.00003 0.00055 -0.00011 0.00045 3.12034 D27 -0.00393 -0.00003 -0.00032 -0.00020 -0.00052 -0.00445 D28 3.13382 -0.00000 -0.00023 -0.00059 -0.00082 3.13300 D29 0.00313 0.00008 0.00029 0.00010 0.00039 0.00352 D30 3.12390 0.00005 0.00010 -0.00034 -0.00025 3.12366 D31 -3.13366 0.00004 0.00017 0.00060 0.00077 -3.13289 D32 -0.01289 0.00001 -0.00002 0.00015 0.00014 -0.01276 D33 0.00196 -0.00001 0.00000 -0.00004 -0.00003 0.00193 D34 -3.13824 0.00000 0.00000 -0.00004 -0.00004 -3.13827 D35 3.13623 -0.00003 -0.00002 -0.00014 -0.00016 3.13607 D36 -0.00397 -0.00001 -0.00002 -0.00014 -0.00016 -0.00413 D37 0.00233 0.00001 0.00001 -0.00019 -0.00018 0.00214 D38 3.13856 0.00003 -0.00003 0.00002 -0.00001 3.13855 D39 -3.14066 -0.00001 0.00001 -0.00019 -0.00018 -3.14084 D40 -0.00443 0.00001 -0.00002 0.00002 -0.00000 -0.00443 D41 3.13868 -0.00001 0.00010 -0.00038 -0.00028 3.13840 D42 -0.00339 -0.00000 0.00009 -0.00023 -0.00013 -0.00352 D43 -0.00155 0.00000 0.00010 -0.00038 -0.00028 -0.00183 D44 3.13957 0.00001 0.00009 -0.00023 -0.00014 3.13943 D45 -0.00399 0.00004 -0.00004 0.00047 0.00043 -0.00356 D46 3.12470 0.00002 -0.00010 -0.00012 -0.00022 3.12447 D47 -3.14010 0.00003 -0.00001 0.00026 0.00025 -3.13985 D48 -0.01142 0.00000 -0.00007 -0.00033 -0.00040 -0.01182 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001426 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-7.323527D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3877 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4669 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4078 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3718 -DE/DX = 0.0 ! ! R7 R(3,7) 1.445 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3564 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0791 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3657 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3565 -DE/DX = 0.0 ! ! R12 R(6,9) 1.079 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0805 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3951 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3934 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4661 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3895 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.085 -DE/DX = 0.0 ! ! R21 R(17,18) 1.232 -DE/DX = 0.0 ! ! R22 R(17,19) 1.232 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.3211 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.8157 -DE/DX = 0.0 ! ! A3 A(11,1,21) 118.8553 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1972 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.0475 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.7534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.3474 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.715 -DE/DX = 0.0 ! ! A9 A(4,3,7) 104.9368 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.0988 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.4441 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.4365 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8812 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4732 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7023 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.824 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.6095 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.3505 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.0278 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.9268 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.582 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.4898 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.4572 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2539 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2888 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.9195 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5138 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.566 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.3271 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.7716 -DE/DX = 0.0 ! ! A31 A(13,14,15) 118.8972 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7515 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7242 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5242 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -179.3284 -DE/DX = -0.0001 ! ! D2 D(11,1,2,14) 0.1765 -DE/DX = 0.0001 ! ! D3 D(21,1,2,3) 1.7079 -DE/DX = -0.0001 ! ! D4 D(21,1,2,14) -178.7872 -DE/DX = 0.0001 ! ! D5 D(2,1,11,12) -0.2695 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) -179.8409 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) 178.7039 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) -0.8675 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 12.0 -DE/DX = 0.0005 ! ! D10 D(1,2,3,7) -167.6187 -DE/DX = 0.0003 ! ! D11 D(14,2,3,4) -167.4916 -DE/DX = 0.0003 ! ! D12 D(14,2,3,7) 12.8897 -DE/DX = 0.0001 ! ! D13 D(1,2,14,13) 0.0771 -DE/DX = -0.0001 ! ! D14 D(1,2,14,15) -179.1769 -DE/DX = -0.0001 ! ! D15 D(3,2,14,13) 179.5844 -DE/DX = 0.0001 ! ! D16 D(3,2,14,15) 0.3303 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) -179.7614 -DE/DX = -0.0001 ! ! D18 D(2,3,4,10) 2.0119 -DE/DX = -0.0001 ! ! D19 D(7,3,4,5) -0.0736 -DE/DX = 0.0001 ! ! D20 D(7,3,4,10) -178.3003 -DE/DX = 0.0001 ! ! D21 D(2,3,7,6) 179.622 -DE/DX = 0.0001 ! ! D22 D(2,3,7,8) 0.8358 -DE/DX = 0.0001 ! ! D23 D(4,3,7,6) -0.0643 -DE/DX = -0.0001 ! ! D24 D(4,3,7,8) -178.8505 -DE/DX = -0.0001 ! ! D25 D(3,4,5,6) 0.1825 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 178.7569 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.2251 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.5547 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) 0.1795 -DE/DX = 0.0001 ! ! D30 D(5,6,7,8) 178.9864 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) -179.5455 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.7386 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.1125 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) -179.8077 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.693 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) -0.2272 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.1333 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.826 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) -179.9465 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.2539 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.8334 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.194 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.0886 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.8841 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.2286 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 179.0318 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) -179.9147 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) -0.6542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02834984 RMS(Int)= 0.01557824 Iteration 2 RMS(Cart)= 0.00156234 RMS(Int)= 0.01556156 Iteration 3 RMS(Cart)= 0.00001475 RMS(Int)= 0.01556155 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01556155 Iteration 1 RMS(Cart)= 0.01708005 RMS(Int)= 0.00893474 Iteration 2 RMS(Cart)= 0.00982499 RMS(Int)= 0.00996696 Iteration 3 RMS(Cart)= 0.00564643 RMS(Int)= 0.01132168 Iteration 4 RMS(Cart)= 0.00324333 RMS(Int)= 0.01226989 Iteration 5 RMS(Cart)= 0.00186244 RMS(Int)= 0.01285719 Iteration 6 RMS(Cart)= 0.00106929 RMS(Int)= 0.01320642 Iteration 7 RMS(Cart)= 0.00061386 RMS(Int)= 0.01341053 Iteration 8 RMS(Cart)= 0.00035239 RMS(Int)= 0.01352884 Iteration 9 RMS(Cart)= 0.00020228 RMS(Int)= 0.01359711 Iteration 10 RMS(Cart)= 0.00011611 RMS(Int)= 0.01363642 Iteration 11 RMS(Cart)= 0.00006665 RMS(Int)= 0.01365902 Iteration 12 RMS(Cart)= 0.00003826 RMS(Int)= 0.01367201 Iteration 13 RMS(Cart)= 0.00002196 RMS(Int)= 0.01367947 Iteration 14 RMS(Cart)= 0.00001261 RMS(Int)= 0.01368375 Iteration 15 RMS(Cart)= 0.00000724 RMS(Int)= 0.01368621 Iteration 16 RMS(Cart)= 0.00000415 RMS(Int)= 0.01368762 Iteration 17 RMS(Cart)= 0.00000238 RMS(Int)= 0.01368843 Iteration 18 RMS(Cart)= 0.00000137 RMS(Int)= 0.01368889 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.01368916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025221 0.120686 -0.006773 2 6 0 0.067675 0.302922 1.390790 3 6 0 1.294276 0.046329 2.153405 4 6 0 2.584274 0.066633 1.685251 5 8 0 3.470764 -0.168415 2.684482 6 6 0 2.744311 -0.324067 3.830509 7 6 0 1.419647 -0.182972 3.574984 8 1 0 0.621206 -0.256738 4.299571 9 1 0 3.316301 -0.518094 4.724709 10 1 0 3.019033 0.249897 0.714236 11 6 0 -1.142181 0.329667 -0.727370 12 6 0 -2.298938 0.704661 -0.043830 13 6 0 -2.304824 0.867777 1.339847 14 6 0 -1.126405 0.659510 2.046114 15 1 0 -1.130293 0.792888 3.122951 16 1 0 -3.222496 1.152527 1.839664 17 7 0 -3.537842 0.922004 -0.797058 18 8 0 -4.544391 1.245646 -0.164520 19 8 0 -3.500146 0.768658 -2.019037 20 1 0 -1.177102 0.196902 -1.801735 21 1 0 0.916541 -0.201319 -0.536378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410034 0.000000 3 C 2.506471 1.466960 0.000000 4 C 3.068325 2.544762 1.372471 0.000000 5 O 4.381575 3.671078 2.250613 1.356310 0.000000 6 C 4.723980 3.675558 2.247771 2.186411 1.365774 7 C 3.855596 2.614312 1.445401 2.233775 2.236132 8 H 4.363743 3.013407 2.269560 3.285251 3.276628 9 H 5.798808 4.726802 3.319453 3.180578 2.075731 10 H 3.082119 3.028374 2.255534 1.079569 2.064199 11 C 1.387717 2.439480 3.783578 4.447065 5.759173 12 C 2.396689 2.796495 4.262913 5.219440 6.441693 13 C 2.792963 2.439345 3.780234 4.966328 6.019896 14 C 2.414730 1.407988 2.499439 3.775031 4.714545 15 H 3.403269 2.162308 2.715861 4.048757 4.720814 16 H 3.875783 3.427614 4.660830 5.909449 6.874470 17 N 3.736586 4.262592 5.728996 6.661367 7.901309 18 O 4.708691 4.957707 6.395401 7.458524 8.623171 19 O 4.110631 4.957134 6.396680 7.157845 8.461370 20 H 2.161777 3.428254 4.666210 5.130691 6.470106 21 H 1.085642 2.165366 2.727443 2.790836 4.110849 6 7 8 9 10 6 C 0.000000 7 C 1.356442 0.000000 8 H 2.175345 1.080729 0.000000 9 H 1.079080 2.243094 2.740910 0.000000 10 H 3.180576 3.305947 4.342911 4.094151 0.000000 11 C 6.025483 5.033489 5.359434 7.093795 4.404576 12 C 6.442293 5.264179 5.321340 7.467597 5.390945 13 C 5.754794 4.468959 4.311166 6.706338 5.395981 14 C 4.374235 3.087005 2.995284 5.319705 4.373366 15 H 4.093993 2.767459 2.356671 4.904743 4.828421 16 H 6.461159 5.132679 4.776109 7.339641 6.406092 17 N 7.901424 6.701673 6.683018 8.918692 6.762273 18 O 8.458689 7.182937 6.990612 9.423684 7.679134 19 O 8.625803 7.510196 7.613264 9.674595 7.087989 20 H 6.882664 5.983019 6.376962 7.955902 4.892900 21 H 4.735558 4.142071 4.845276 5.791220 2.487590 11 12 13 14 15 11 C 0.000000 12 C 1.394968 0.000000 13 C 2.432013 1.393271 0.000000 14 C 2.793073 2.396818 1.389553 0.000000 15 H 3.878103 3.376687 2.136490 1.085073 0.000000 16 H 3.405066 2.145015 1.083061 2.163166 2.480621 17 N 2.468787 1.466108 2.467719 3.737319 4.602112 18 O 3.568032 2.312853 2.724255 4.112552 4.761147 19 O 2.724173 2.312670 3.566612 4.708717 5.661876 20 H 1.083101 2.146291 3.404610 3.875889 4.960839 21 H 2.134656 3.376790 3.878192 3.403515 4.309137 16 17 18 19 20 16 H 0.000000 17 N 2.665499 0.000000 18 O 2.402671 1.232067 0.000000 19 O 3.887675 1.232140 2.181100 0.000000 20 H 4.284465 2.666128 3.888311 2.402219 0.000000 21 H 4.960857 4.601231 5.661604 4.758808 2.478518 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7921674 0.3001389 0.2722759 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.1145028444 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.04D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.001442 -0.003413 0.004107 Rot= 0.999997 0.002329 -0.000489 0.000249 Ang= 0.27 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) = -665.581628796 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001277064 0.001851038 -0.000092312 2 6 -0.002460592 -0.007474014 -0.000123169 3 6 0.002024987 0.007579569 0.001285986 4 6 -0.000659665 -0.002239860 -0.000994560 5 8 -0.000023070 0.000163165 0.000224840 6 6 0.000273846 0.001266566 0.000071195 7 6 -0.000630348 -0.002042100 -0.000315447 8 1 -0.000175923 -0.000796827 -0.000301170 9 1 -0.000029683 -0.000188410 -0.000052255 10 1 -0.000474158 -0.000365691 -0.000097850 11 6 -0.000331568 0.000432474 -0.000201786 12 6 0.000257361 -0.000015454 -0.000112319 13 6 -0.000048131 -0.000016374 0.000102428 14 6 0.000499346 0.001795146 0.000143656 15 1 0.000250835 0.000310224 0.000087456 16 1 0.000026350 -0.000031879 0.000009880 17 7 -0.000200179 -0.000044774 -0.000142869 18 8 0.000125661 -0.000018724 -0.000088028 19 8 -0.000015407 0.000045046 0.000193365 20 1 -0.000006767 -0.000105346 0.000078398 21 1 0.000320043 -0.000103775 0.000324561 ------------------------------------------------------------------- Cartesian Forces: Max 0.007579569 RMS 0.001536268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001769324 RMS 0.000495363 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 3 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00384 0.00923 0.01429 0.01566 0.01588 Eigenvalues --- 0.01706 0.01841 0.01980 0.02028 0.02146 Eigenvalues --- 0.02160 0.02199 0.02344 0.02591 0.04687 Eigenvalues --- 0.05198 0.10778 0.15905 0.15916 0.15989 Eigenvalues --- 0.15994 0.16001 0.16006 0.16095 0.21902 Eigenvalues --- 0.22642 0.22690 0.23421 0.23657 0.24859 Eigenvalues --- 0.25021 0.25159 0.25276 0.28491 0.35281 Eigenvalues --- 0.35310 0.35648 0.35692 0.35907 0.36039 Eigenvalues --- 0.36088 0.36107 0.36783 0.37438 0.40350 Eigenvalues --- 0.41452 0.42880 0.44979 0.45711 0.46339 Eigenvalues --- 0.49636 0.50975 0.51538 0.53431 0.89424 Eigenvalues --- 0.904491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.93634680D-04 EMin= 3.83926347D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04602630 RMS(Int)= 0.00096411 Iteration 2 RMS(Cart)= 0.00211258 RMS(Int)= 0.00017696 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00017696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017696 Iteration 1 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000926 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00001004 Iteration 5 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001052 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66458 -0.00060 0.00000 -0.00227 -0.00219 2.66239 R2 2.62241 0.00029 0.00000 0.00102 0.00102 2.62343 R3 2.05157 0.00014 0.00000 0.00031 0.00031 2.05188 R4 2.77215 -0.00043 0.00000 -0.00079 -0.00079 2.77136 R5 2.66071 -0.00023 0.00000 -0.00104 -0.00098 2.65973 R6 2.59359 -0.00094 0.00000 -0.00261 -0.00253 2.59107 R7 2.73141 -0.00047 0.00000 -0.00221 -0.00213 2.72928 R8 2.56305 0.00015 0.00000 0.00082 0.00080 2.56385 R9 2.04009 -0.00016 0.00000 -0.00042 -0.00042 2.03967 R10 2.58094 0.00014 0.00000 0.00029 0.00020 2.58114 R11 2.56330 0.00019 0.00000 0.00098 0.00094 2.56425 R12 2.03917 -0.00003 0.00000 -0.00008 -0.00008 2.03909 R13 2.04228 -0.00002 0.00000 0.00013 0.00013 2.04241 R14 2.63611 0.00008 0.00000 0.00020 0.00014 2.63624 R15 2.04676 -0.00006 0.00000 -0.00019 -0.00019 2.04657 R16 2.63290 0.00034 0.00000 0.00084 0.00076 2.63366 R17 2.77054 0.00009 0.00000 0.00054 0.00054 2.77108 R18 2.62588 -0.00001 0.00000 -0.00053 -0.00054 2.62534 R19 2.04669 -0.00003 0.00000 -0.00013 -0.00013 2.04656 R20 2.05049 0.00012 0.00000 0.00049 0.00049 2.05098 R21 2.32827 -0.00015 0.00000 -0.00031 -0.00031 2.32796 R22 2.32841 -0.00020 0.00000 -0.00039 -0.00039 2.32802 A1 2.11828 -0.00033 0.00000 -0.00264 -0.00253 2.11575 A2 2.09108 -0.00029 0.00000 -0.00294 -0.00303 2.08805 A3 2.07375 0.00062 0.00000 0.00544 0.00535 2.07910 A4 2.11511 -0.00103 0.00000 -0.00201 -0.00284 2.11227 A5 2.05840 0.00083 0.00000 0.00539 0.00485 2.06325 A6 2.10768 0.00029 0.00000 0.00082 -0.00002 2.10766 A7 2.22181 -0.00101 0.00000 -0.00152 -0.00227 2.21954 A8 2.22884 0.00036 0.00000 0.00179 0.00104 2.22988 A9 1.82999 0.00075 0.00000 0.00419 0.00373 1.83372 A10 1.93956 -0.00024 0.00000 -0.00177 -0.00171 1.93786 A11 2.32929 -0.00032 0.00000 -0.00291 -0.00298 2.32631 A12 2.01402 0.00055 0.00000 0.00432 0.00424 2.01826 A13 1.86533 -0.00006 0.00000 0.00017 0.00007 1.86540 A14 1.92785 -0.00000 0.00000 0.00070 0.00059 1.92844 A15 2.01960 0.00001 0.00000 -0.00055 -0.00055 2.01905 A16 2.33569 0.00000 0.00000 -0.00001 -0.00001 2.33568 A17 1.86135 -0.00040 0.00000 -0.00209 -0.00202 1.85933 A18 2.22202 -0.00001 0.00000 -0.00213 -0.00218 2.21984 A19 2.19949 0.00041 0.00000 0.00400 0.00395 2.20344 A20 2.07559 -0.00014 0.00000 -0.00029 -0.00031 2.07528 A21 2.12204 0.00005 0.00000 0.00030 0.00030 2.12234 A22 2.08549 0.00009 0.00000 -0.00000 0.00000 2.08549 A23 2.11953 0.00016 0.00000 0.00126 0.00116 2.12069 A24 2.08155 -0.00006 0.00000 -0.00083 -0.00079 2.08076 A25 2.08208 -0.00010 0.00000 -0.00039 -0.00035 2.08173 A26 2.07560 -0.00007 0.00000 -0.00018 -0.00023 2.07537 A27 2.08595 0.00006 0.00000 -0.00002 -0.00001 2.08594 A28 2.12163 0.00001 0.00000 0.00020 0.00021 2.12184 A29 2.11836 -0.00042 0.00000 -0.00249 -0.00238 2.11598 A30 2.08986 0.00003 0.00000 -0.00131 -0.00136 2.08850 A31 2.07482 0.00038 0.00000 0.00380 0.00374 2.07856 A32 2.05503 0.00000 0.00000 0.00039 0.00039 2.05543 A33 2.05468 0.00002 0.00000 -0.00004 -0.00004 2.05464 A34 2.17347 -0.00002 0.00000 -0.00035 -0.00036 2.17312 D1 3.11275 0.00092 0.00000 0.04036 0.04038 -3.13006 D2 0.03846 -0.00067 0.00000 -0.03035 -0.03041 0.00805 D3 -0.01565 0.00101 0.00000 0.05331 0.05330 0.03765 D4 -3.08993 -0.00058 0.00000 -0.01740 -0.01749 -3.10743 D5 -0.02005 0.00026 0.00000 0.01000 0.00997 -0.01008 D6 3.13461 0.00025 0.00000 0.00994 0.00993 -3.13864 D7 3.10847 0.00017 0.00000 -0.00289 -0.00295 3.10552 D8 -0.02005 0.00015 0.00000 -0.00294 -0.00298 -0.02303 D9 0.41888 -0.00152 0.00000 0.00000 0.00001 0.41888 D10 -2.81118 0.00011 0.00000 0.07733 0.07732 -2.73386 D11 -2.79192 0.00013 0.00000 0.07288 0.07278 -2.71913 D12 0.26121 0.00177 0.00000 0.15021 0.15009 0.41131 D13 -0.03422 0.00071 0.00000 0.03466 0.03474 0.00052 D14 3.12597 0.00076 0.00000 0.03456 0.03465 -3.12256 D15 -3.10880 -0.00082 0.00000 -0.03562 -0.03575 3.13863 D16 0.05139 -0.00077 0.00000 -0.03573 -0.03583 0.01556 D17 3.10102 0.00023 0.00000 0.03299 0.03295 3.13397 D18 -0.01161 0.00052 0.00000 0.04896 0.04893 0.03732 D19 0.03181 -0.00111 0.00000 -0.03024 -0.03030 0.00151 D20 -3.08082 -0.00082 0.00000 -0.01428 -0.01432 -3.09514 D21 -3.10367 -0.00007 0.00000 -0.03401 -0.03413 -3.13780 D22 0.06434 -0.00027 0.00000 -0.02562 -0.02573 0.03860 D23 -0.03485 0.00120 0.00000 0.02939 0.02944 -0.00541 D24 3.13316 0.00101 0.00000 0.03778 0.03784 -3.11219 D25 -0.01661 0.00060 0.00000 0.01957 0.01956 0.00296 D26 3.10172 0.00036 0.00000 0.00664 0.00655 3.10827 D27 -0.00714 0.00022 0.00000 0.00052 0.00052 -0.00661 D28 -3.13972 -0.00041 0.00000 -0.01356 -0.01357 3.12990 D29 0.02640 -0.00091 0.00000 -0.01892 -0.01891 0.00749 D30 -3.14117 -0.00072 0.00000 -0.02729 -0.02732 3.11470 D31 -3.12644 -0.00011 0.00000 -0.00133 -0.00131 -3.12775 D32 -0.01083 0.00007 0.00000 -0.00970 -0.00972 -0.02055 D33 -0.00375 0.00015 0.00000 0.00738 0.00737 0.00363 D34 -3.13721 0.00002 0.00000 0.00228 0.00229 -3.13492 D35 3.12506 0.00017 0.00000 0.00744 0.00741 3.13247 D36 -0.00841 0.00004 0.00000 0.00234 0.00232 -0.00609 D37 0.00786 -0.00012 0.00000 -0.00320 -0.00318 0.00468 D38 -3.13364 -0.00026 0.00000 -0.01162 -0.01160 3.13794 D39 3.14132 0.00001 0.00000 0.00190 0.00191 -3.13995 D40 -0.00018 -0.00013 0.00000 -0.00652 -0.00651 -0.00669 D41 3.13511 0.00009 0.00000 0.00486 0.00485 3.13996 D42 -0.00682 0.00005 0.00000 0.00378 0.00377 -0.00304 D43 0.00147 -0.00004 0.00000 -0.00014 -0.00013 0.00134 D44 -3.14046 -0.00008 0.00000 -0.00122 -0.00121 3.14152 D45 0.01174 -0.00034 0.00000 -0.01849 -0.01847 -0.00673 D46 3.13489 -0.00039 0.00000 -0.01844 -0.01844 3.11645 D47 -3.12995 -0.00019 0.00000 -0.00989 -0.00986 -3.13981 D48 -0.00680 -0.00024 0.00000 -0.00984 -0.00983 -0.01663 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.242104 0.001800 NO RMS Displacement 0.046323 0.001200 NO Predicted change in Energy=-4.197045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019094 0.086749 0.007644 2 6 0 0.054741 0.280676 1.402653 3 6 0 1.290031 0.068160 2.163997 4 6 0 2.575457 0.126498 1.690411 5 8 0 3.470697 -0.114502 2.680958 6 6 0 2.751084 -0.337576 3.820265 7 6 0 1.421415 -0.233984 3.570188 8 1 0 0.623382 -0.384854 4.283285 9 1 0 3.330313 -0.557380 4.703726 10 1 0 2.998454 0.354700 0.723981 11 6 0 -1.144436 0.299819 -0.719035 12 6 0 -2.297103 0.701731 -0.043785 13 6 0 -2.302276 0.896384 1.336218 14 6 0 -1.127503 0.688806 2.048179 15 1 0 -1.122064 0.862325 3.119539 16 1 0 -3.214575 1.211981 1.827113 17 7 0 -3.532149 0.920580 -0.803442 18 8 0 -4.534451 1.273364 -0.180133 19 8 0 -3.495270 0.740334 -2.021561 20 1 0 -1.179442 0.150028 -1.791053 21 1 0 0.909235 -0.258738 -0.509336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408875 0.000000 3 C 2.503095 1.466543 0.000000 4 C 3.060764 2.541768 1.371133 0.000000 5 O 4.370432 3.668649 2.248537 1.356732 0.000000 6 C 4.709554 3.673874 2.245556 2.186890 1.365879 7 C 3.842017 2.613596 1.444274 2.235021 2.237088 8 H 4.343810 3.010702 2.267383 3.285586 3.278375 9 H 5.782063 4.725335 3.317269 3.180812 2.075436 10 H 3.075959 3.021841 2.252656 1.079346 2.067105 11 C 1.388259 2.437202 3.780498 4.435434 5.747267 12 C 2.397001 2.792962 4.259488 5.203861 6.431017 13 C 2.794526 2.437014 3.778338 4.950803 6.013105 14 C 2.416803 1.407471 2.498617 3.762460 4.710537 15 H 3.404063 2.161222 2.713293 4.031812 4.715930 16 H 3.877271 3.425773 4.659752 5.892489 6.868877 17 N 3.736905 4.259356 5.725883 6.644751 7.890013 18 O 4.709362 4.954929 6.393125 7.440768 8.613618 19 O 4.110426 4.953696 6.392950 7.142077 8.448026 20 H 2.162361 3.426373 4.663412 5.120587 6.456985 21 H 1.085809 2.162598 2.720032 2.786321 4.093882 6 7 8 9 10 6 C 0.000000 7 C 1.356941 0.000000 8 H 2.178012 1.080799 0.000000 9 H 1.079038 2.243520 2.744815 0.000000 10 H 3.182359 3.306734 4.342413 4.096387 0.000000 11 C 6.015529 5.026527 5.349502 7.082691 4.387351 12 C 6.441679 5.269131 5.332301 7.469406 5.362165 13 C 5.764511 4.487118 4.345831 6.721576 5.363393 14 C 4.386022 3.108865 3.035465 5.336388 4.346107 15 H 4.114858 2.806112 2.440562 4.934457 4.793229 16 H 6.477875 5.159606 4.828310 7.364855 6.368167 17 N 7.901939 6.708164 6.696820 8.922256 6.730677 18 O 8.466246 7.197871 7.019618 9.437066 7.642383 19 O 8.620079 7.509377 7.614488 9.669650 7.060819 20 H 6.868310 5.971166 6.358762 7.938543 4.880789 21 H 4.705748 4.111624 4.802794 5.755590 2.502441 11 12 13 14 15 11 C 0.000000 12 C 1.395040 0.000000 13 C 2.433218 1.393674 0.000000 14 C 2.794471 2.396756 1.389268 0.000000 15 H 3.879634 3.378331 2.138759 1.085334 0.000000 16 H 3.405934 2.145313 1.082991 2.162972 2.484195 17 N 2.468530 1.466395 2.468061 3.737350 4.604529 18 O 3.567969 2.313241 2.724710 4.112709 4.764575 19 O 2.723426 2.312724 3.566829 4.708689 5.663735 20 H 1.082998 2.146273 3.405529 3.877200 4.962315 21 H 2.138580 3.379325 3.879971 3.403971 4.307167 16 17 18 19 20 16 H 0.000000 17 N 2.665631 0.000000 18 O 2.403098 1.231901 0.000000 19 O 3.887612 1.231934 2.180567 0.000000 20 H 4.284931 2.665400 3.887548 2.400970 0.000000 21 H 4.962642 4.604691 5.664753 4.762839 2.484444 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7903670 0.3002126 0.2729398 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3023383741 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001479 -0.000326 0.002361 Rot= 0.999999 0.001608 0.000194 -0.000161 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.582006473 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061872 -0.000278531 -0.000041983 2 6 -0.000079893 0.000320035 -0.000328716 3 6 0.000272315 -0.000182905 0.000129882 4 6 -0.000114221 0.000151381 -0.000161699 5 8 -0.000063956 -0.000052675 0.000303218 6 6 0.000246439 0.000087765 -0.000078956 7 6 -0.000026919 -0.000013275 0.000031259 8 1 -0.000142174 0.000128712 -0.000074761 9 1 0.000007210 -0.000087075 0.000005327 10 1 -0.000097720 -0.000036288 -0.000023863 11 6 -0.000247498 0.000082155 -0.000105983 12 6 0.000378618 -0.000145506 -0.000014411 13 6 -0.000303070 0.000209503 -0.000081829 14 6 0.000090868 -0.000228206 0.000315155 15 1 0.000119005 -0.000109883 0.000128304 16 1 -0.000041889 0.000041949 -0.000019213 17 7 -0.000158147 0.000152811 -0.000160426 18 8 0.000050746 -0.000057363 0.000129656 19 8 0.000036478 -0.000044510 -0.000034672 20 1 -0.000018378 -0.000032379 -0.000006805 21 1 0.000030314 0.000094286 0.000090515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378618 RMS 0.000151018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316812 RMS 0.000095214 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 3 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-04 DEPred=-4.20D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.1820D+00 7.1404D-01 Trust test= 9.00D-01 RLast= 2.38D-01 DXMaxT set to 7.14D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00998 0.01425 0.01570 0.01616 Eigenvalues --- 0.01707 0.01841 0.02023 0.02037 0.02138 Eigenvalues --- 0.02160 0.02200 0.02342 0.02580 0.04687 Eigenvalues --- 0.05200 0.10780 0.15835 0.15910 0.15985 Eigenvalues --- 0.15990 0.16001 0.16006 0.16096 0.21905 Eigenvalues --- 0.22635 0.22699 0.23435 0.23587 0.24961 Eigenvalues --- 0.25032 0.25275 0.25318 0.28487 0.35277 Eigenvalues --- 0.35312 0.35648 0.35692 0.35908 0.36046 Eigenvalues --- 0.36088 0.36107 0.36786 0.37428 0.40355 Eigenvalues --- 0.41450 0.42894 0.44965 0.45712 0.46342 Eigenvalues --- 0.49639 0.50954 0.51522 0.53433 0.89426 Eigenvalues --- 0.904491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.17733851D-06 EMin= 3.83929753D-03 Quartic linear search produced a step of -0.05136. Iteration 1 RMS(Cart)= 0.00371953 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66239 0.00004 0.00011 0.00009 0.00019 2.66258 R2 2.62343 0.00015 -0.00005 0.00018 0.00012 2.62355 R3 2.05188 -0.00005 -0.00002 -0.00010 -0.00011 2.05177 R4 2.77136 0.00014 0.00004 0.00030 0.00034 2.77171 R5 2.65973 0.00002 0.00005 0.00007 0.00012 2.65985 R6 2.59107 -0.00016 0.00013 -0.00041 -0.00029 2.59078 R7 2.72928 -0.00007 0.00011 -0.00028 -0.00017 2.72911 R8 2.56385 0.00021 -0.00004 0.00041 0.00037 2.56422 R9 2.03967 -0.00002 0.00002 -0.00010 -0.00008 2.03959 R10 2.58114 -0.00012 -0.00001 -0.00020 -0.00021 2.58093 R11 2.56425 0.00013 -0.00005 0.00028 0.00023 2.56448 R12 2.03909 0.00003 0.00000 0.00006 0.00007 2.03915 R13 2.04241 0.00004 -0.00001 0.00009 0.00008 2.04249 R14 2.63624 -0.00010 -0.00001 -0.00016 -0.00016 2.63608 R15 2.04657 0.00001 0.00001 0.00004 0.00005 2.04662 R16 2.63366 0.00014 -0.00004 0.00029 0.00026 2.63392 R17 2.77108 0.00010 -0.00003 0.00030 0.00028 2.77136 R18 2.62534 0.00029 0.00003 0.00078 0.00081 2.62614 R19 2.04656 0.00004 0.00001 0.00007 0.00008 2.04663 R20 2.05098 0.00011 -0.00003 0.00028 0.00026 2.05124 R21 2.32796 0.00001 0.00002 0.00002 0.00004 2.32800 R22 2.32802 0.00004 0.00002 0.00002 0.00004 2.32806 A1 2.11575 -0.00005 0.00013 -0.00033 -0.00021 2.11554 A2 2.08805 -0.00007 0.00016 -0.00056 -0.00040 2.08765 A3 2.07910 0.00012 -0.00027 0.00094 0.00067 2.07978 A4 2.11227 0.00014 0.00015 0.00020 0.00039 2.11265 A5 2.06325 0.00018 -0.00025 0.00101 0.00079 2.06404 A6 2.10766 -0.00032 0.00000 -0.00121 -0.00117 2.10649 A7 2.21954 0.00007 0.00012 0.00010 0.00025 2.21979 A8 2.22988 -0.00017 -0.00005 -0.00056 -0.00058 2.22930 A9 1.83372 0.00010 -0.00019 0.00046 0.00029 1.83402 A10 1.93786 -0.00009 0.00009 -0.00044 -0.00035 1.93750 A11 2.32631 -0.00005 0.00015 -0.00048 -0.00032 2.32599 A12 2.01826 0.00014 -0.00022 0.00096 0.00075 2.01900 A13 1.86540 0.00006 -0.00000 0.00028 0.00028 1.86568 A14 1.92844 -0.00007 -0.00003 -0.00021 -0.00023 1.92821 A15 2.01905 0.00004 0.00003 0.00012 0.00015 2.01919 A16 2.33568 0.00003 0.00000 0.00008 0.00008 2.33576 A17 1.85933 0.00000 0.00010 -0.00010 0.00000 1.85933 A18 2.21984 -0.00018 0.00011 -0.00108 -0.00097 2.21887 A19 2.20344 0.00018 -0.00020 0.00121 0.00101 2.20445 A20 2.07528 -0.00008 0.00002 -0.00048 -0.00047 2.07481 A21 2.12234 0.00005 -0.00002 0.00030 0.00028 2.12262 A22 2.08549 0.00003 -0.00000 0.00019 0.00019 2.08568 A23 2.12069 0.00018 -0.00006 0.00097 0.00092 2.12161 A24 2.08076 0.00000 0.00004 -0.00014 -0.00010 2.08066 A25 2.08173 -0.00019 0.00002 -0.00083 -0.00081 2.08092 A26 2.07537 -0.00009 0.00001 -0.00042 -0.00041 2.07497 A27 2.08594 0.00001 0.00000 0.00004 0.00004 2.08598 A28 2.12184 0.00008 -0.00001 0.00039 0.00038 2.12222 A29 2.11598 -0.00014 0.00012 -0.00074 -0.00063 2.11535 A30 2.08850 -0.00008 0.00007 -0.00059 -0.00052 2.08798 A31 2.07856 0.00022 -0.00019 0.00130 0.00111 2.07967 A32 2.05543 -0.00018 -0.00002 -0.00055 -0.00058 2.05485 A33 2.05464 0.00004 0.00000 0.00005 0.00005 2.05469 A34 2.17312 0.00014 0.00002 0.00051 0.00053 2.17364 D1 -3.13006 0.00002 -0.00207 0.00310 0.00102 -3.12904 D2 0.00805 0.00007 0.00156 0.00266 0.00423 0.01227 D3 0.03765 -0.00005 -0.00274 0.00063 -0.00211 0.03555 D4 -3.10743 0.00001 0.00090 0.00019 0.00110 -3.10633 D5 -0.01008 -0.00001 -0.00051 0.00005 -0.00046 -0.01054 D6 -3.13864 -0.00002 -0.00051 -0.00039 -0.00089 -3.13953 D7 3.10552 0.00006 0.00015 0.00248 0.00264 3.10816 D8 -0.02303 0.00005 0.00015 0.00205 0.00220 -0.02083 D9 0.41888 -0.00001 -0.00000 0.00000 -0.00001 0.41888 D10 -2.73386 -0.00006 -0.00397 -0.00026 -0.00423 -2.73809 D11 -2.71913 -0.00007 -0.00374 0.00044 -0.00329 -2.72243 D12 0.41131 -0.00012 -0.00771 0.00018 -0.00752 0.40379 D13 0.00052 -0.00011 -0.00178 -0.00459 -0.00638 -0.00586 D14 -3.12256 -0.00008 -0.00178 -0.00270 -0.00449 -3.12704 D15 3.13863 -0.00006 0.00184 -0.00502 -0.00318 3.13545 D16 0.01556 -0.00002 0.00184 -0.00313 -0.00129 0.01427 D17 3.13397 0.00000 -0.00169 -0.00041 -0.00210 3.13187 D18 0.03732 -0.00005 -0.00251 -0.00179 -0.00430 0.03302 D19 0.00151 0.00004 0.00156 -0.00019 0.00137 0.00288 D20 -3.09514 -0.00001 0.00074 -0.00157 -0.00084 -3.09598 D21 -3.13780 -0.00001 0.00175 0.00046 0.00221 -3.13559 D22 0.03860 -0.00002 0.00132 -0.00031 0.00101 0.03962 D23 -0.00541 -0.00005 -0.00151 0.00024 -0.00127 -0.00669 D24 -3.11219 -0.00006 -0.00194 -0.00053 -0.00247 -3.11467 D25 0.00296 -0.00002 -0.00100 0.00006 -0.00094 0.00202 D26 3.10827 0.00001 -0.00034 0.00115 0.00082 3.10909 D27 -0.00661 -0.00001 -0.00003 0.00010 0.00007 -0.00654 D28 3.12990 -0.00002 0.00070 -0.00133 -0.00063 3.12926 D29 0.00749 0.00003 0.00097 -0.00022 0.00075 0.00825 D30 3.11470 0.00004 0.00140 0.00048 0.00189 3.11659 D31 -3.12775 0.00005 0.00007 0.00157 0.00164 -3.12612 D32 -0.02055 0.00005 0.00050 0.00227 0.00277 -0.01778 D33 0.00363 -0.00003 -0.00038 -0.00096 -0.00134 0.00229 D34 -3.13492 -0.00002 -0.00012 -0.00128 -0.00140 -3.13632 D35 3.13247 -0.00002 -0.00038 -0.00054 -0.00092 3.13155 D36 -0.00609 -0.00001 -0.00012 -0.00085 -0.00097 -0.00706 D37 0.00468 -0.00001 0.00016 -0.00091 -0.00075 0.00393 D38 3.13794 0.00002 0.00060 0.00009 0.00068 3.13862 D39 -3.13995 -0.00002 -0.00010 -0.00059 -0.00069 -3.14064 D40 -0.00669 0.00001 0.00033 0.00040 0.00074 -0.00596 D41 3.13996 -0.00007 -0.00025 -0.00417 -0.00442 3.13554 D42 -0.00304 0.00003 -0.00019 -0.00303 -0.00322 -0.00627 D43 0.00134 -0.00006 0.00001 -0.00448 -0.00447 -0.00313 D44 3.14152 0.00003 0.00006 -0.00334 -0.00328 3.13824 D45 -0.00673 0.00008 0.00095 0.00374 0.00469 -0.00204 D46 3.11645 0.00005 0.00095 0.00184 0.00279 3.11924 D47 -3.13981 0.00006 0.00051 0.00273 0.00324 -3.13658 D48 -0.01663 0.00002 0.00051 0.00083 0.00134 -0.01530 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.018647 0.001800 NO RMS Displacement 0.003720 0.001200 NO Predicted change in Energy=-4.234420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018880 0.084855 0.006301 2 6 0 0.054947 0.278865 1.401391 3 6 0 1.290325 0.066409 2.162959 4 6 0 2.575768 0.124562 1.689834 5 8 0 3.470523 -0.113842 2.681718 6 6 0 2.750597 -0.333724 3.821314 7 6 0 1.420951 -0.230766 3.570188 8 1 0 0.621804 -0.377802 4.282902 9 1 0 3.329396 -0.551750 4.705540 10 1 0 2.998602 0.349341 0.722579 11 6 0 -1.144720 0.299220 -0.720012 12 6 0 -2.296447 0.701861 -0.043774 13 6 0 -2.302082 0.894669 1.336624 14 6 0 -1.127602 0.683333 2.048793 15 1 0 -1.121574 0.852457 3.120989 16 1 0 -3.214364 1.210338 1.827595 17 7 0 -3.531433 0.923933 -0.802876 18 8 0 -4.533896 1.272695 -0.177525 19 8 0 -3.494279 0.748971 -2.021779 20 1 0 -1.180345 0.150310 -1.792158 21 1 0 0.909579 -0.258833 -0.510790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408977 0.000000 3 C 2.503615 1.466726 0.000000 4 C 3.061624 2.541957 1.370982 0.000000 5 O 4.371633 3.668735 2.248302 1.356929 0.000000 6 C 4.710818 3.673938 2.245582 2.187189 1.365768 7 C 3.842748 2.613307 1.444184 2.235081 2.236917 8 H 4.343603 3.009260 2.266804 3.285475 3.278516 9 H 5.783393 4.725393 3.317325 3.181168 2.075460 10 H 3.075996 3.021731 2.252323 1.079304 2.067722 11 C 1.388325 2.437204 3.780895 4.436203 5.748291 12 C 2.396652 2.792218 4.258921 5.203571 6.430522 13 C 2.795071 2.437005 3.778126 4.950883 6.012432 14 C 2.417514 1.407532 2.498000 3.762450 4.709441 15 H 3.404576 2.161071 2.711633 4.030927 4.713179 16 H 3.877847 3.426031 4.659750 5.892667 6.868093 17 N 3.736782 4.258759 5.725459 6.644584 7.889662 18 O 4.708771 4.953600 6.391756 7.439930 8.612113 19 O 4.110528 4.953393 6.392994 7.142229 8.448420 20 H 2.162609 3.426547 4.664140 5.121847 6.458786 21 H 1.085748 2.162395 2.720237 2.786742 4.095311 6 7 8 9 10 6 C 0.000000 7 C 1.357064 0.000000 8 H 2.178707 1.080841 0.000000 9 H 1.079073 2.243706 2.745894 0.000000 10 H 3.182804 3.306718 4.342097 4.096995 0.000000 11 C 6.016456 5.026864 5.348655 7.083676 4.387562 12 C 6.440806 5.267785 5.329351 7.468442 5.361820 13 C 5.763002 4.485129 4.341526 6.719767 5.363925 14 C 4.383681 3.105695 3.029467 5.333719 4.346948 15 H 4.109889 2.799926 2.429598 4.928867 4.793887 16 H 6.476094 5.157476 4.823578 7.362630 6.368935 17 N 7.901185 6.706946 6.693955 8.921393 6.730418 18 O 8.463754 7.194856 7.014328 9.434208 7.642075 19 O 8.620466 7.509292 7.613197 9.670121 7.060362 20 H 6.870055 5.972161 6.358694 7.940449 4.881303 21 H 4.707662 4.112988 4.803796 5.757727 2.501019 11 12 13 14 15 11 C 0.000000 12 C 1.394953 0.000000 13 C 2.433886 1.393810 0.000000 14 C 2.795374 2.396952 1.389694 0.000000 15 H 3.880709 3.379161 2.139939 1.085470 0.000000 16 H 3.406445 2.145494 1.083032 2.163617 2.486105 17 N 2.468508 1.466541 2.467716 3.737420 4.605350 18 O 3.567697 2.312990 2.723334 4.111773 4.764529 19 O 2.723473 2.312904 3.566712 4.709037 5.664672 20 H 1.083023 2.146331 3.406118 3.878118 4.963414 21 H 2.139004 3.379295 3.880499 3.404299 4.307014 16 17 18 19 20 16 H 0.000000 17 N 2.664947 0.000000 18 O 2.401158 1.231922 0.000000 19 O 3.887017 1.231957 2.180909 0.000000 20 H 4.285266 2.665480 3.887556 2.401127 0.000000 21 H 4.963206 4.605088 5.664633 4.763687 2.485373 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7894814 0.3002945 0.2729630 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3139277327 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000474 0.002150 -0.000226 Rot= 1.000000 -0.000320 0.000029 -0.000054 Ang= -0.04 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) = -665.582010517 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080106 0.000053051 0.000062570 2 6 -0.000108186 -0.000178478 -0.000120204 3 6 0.000091104 0.000122594 0.000080487 4 6 -0.000061836 -0.000052864 -0.000035189 5 8 0.000037410 -0.000031269 0.000111994 6 6 0.000038353 0.000092545 -0.000100730 7 6 0.000011471 -0.000075162 0.000053763 8 1 -0.000027041 0.000038438 -0.000033854 9 1 0.000000845 -0.000035173 -0.000012081 10 1 -0.000005550 -0.000013457 0.000000326 11 6 -0.000103106 0.000058905 -0.000000098 12 6 0.000160490 0.000012545 0.000031590 13 6 0.000051954 -0.000083983 0.000081670 14 6 -0.000064585 0.000086027 -0.000048659 15 1 0.000024119 0.000003418 -0.000025990 16 1 -0.000002825 -0.000010235 -0.000028761 17 7 -0.000081840 -0.000041617 -0.000032804 18 8 0.000002256 0.000016582 -0.000067089 19 8 -0.000037216 0.000031629 0.000037572 20 1 -0.000017313 -0.000014664 0.000015327 21 1 0.000011391 0.000021167 0.000030161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178478 RMS 0.000063176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131613 RMS 0.000032333 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 3 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.04D-06 DEPred=-4.23D-06 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.2009D+00 5.7975D-02 Trust test= 9.55D-01 RLast= 1.93D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 Eigenvalues --- 0.00389 0.00971 0.01430 0.01588 0.01690 Eigenvalues --- 0.01713 0.01834 0.01965 0.02068 0.02150 Eigenvalues --- 0.02173 0.02293 0.02383 0.02554 0.04685 Eigenvalues --- 0.05206 0.10903 0.14814 0.15931 0.15989 Eigenvalues --- 0.15994 0.16001 0.16013 0.16091 0.21927 Eigenvalues --- 0.22554 0.22747 0.23417 0.23504 0.24936 Eigenvalues --- 0.24971 0.25076 0.25398 0.28878 0.35231 Eigenvalues --- 0.35308 0.35643 0.35685 0.35883 0.36015 Eigenvalues --- 0.36088 0.36105 0.37064 0.37395 0.40672 Eigenvalues --- 0.41466 0.42968 0.45025 0.45704 0.46709 Eigenvalues --- 0.49654 0.50434 0.51469 0.53193 0.89516 Eigenvalues --- 0.904541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.08611850D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96160 0.03840 Iteration 1 RMS(Cart)= 0.00070062 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66258 -0.00009 -0.00001 -0.00019 -0.00020 2.66238 R2 2.62355 0.00007 -0.00000 0.00020 0.00020 2.62375 R3 2.05177 -0.00001 0.00000 -0.00005 -0.00004 2.05172 R4 2.77171 0.00010 -0.00001 0.00030 0.00029 2.77200 R5 2.65985 -0.00000 -0.00000 -0.00002 -0.00002 2.65983 R6 2.59078 -0.00002 0.00001 -0.00007 -0.00006 2.59072 R7 2.72911 -0.00001 0.00001 -0.00005 -0.00004 2.72907 R8 2.56422 0.00006 -0.00001 0.00014 0.00013 2.56435 R9 2.03959 -0.00001 0.00000 -0.00002 -0.00002 2.03957 R10 2.58093 -0.00007 0.00001 -0.00016 -0.00015 2.58078 R11 2.56448 0.00002 -0.00001 0.00005 0.00004 2.56452 R12 2.03915 -0.00000 -0.00000 0.00000 -0.00000 2.03915 R13 2.04249 -0.00001 -0.00000 -0.00001 -0.00001 2.04248 R14 2.63608 -0.00006 0.00001 -0.00015 -0.00015 2.63593 R15 2.04662 -0.00001 -0.00000 -0.00004 -0.00004 2.04658 R16 2.63392 -0.00001 -0.00001 0.00000 -0.00001 2.63391 R17 2.77136 0.00013 -0.00001 0.00037 0.00036 2.77172 R18 2.62614 -0.00007 -0.00003 -0.00017 -0.00020 2.62594 R19 2.04663 -0.00001 -0.00000 -0.00002 -0.00003 2.04661 R20 2.05124 -0.00003 -0.00001 -0.00003 -0.00004 2.05120 R21 2.32800 -0.00003 -0.00000 -0.00004 -0.00004 2.32796 R22 2.32806 -0.00004 -0.00000 -0.00004 -0.00004 2.32802 A1 2.11554 -0.00002 0.00001 -0.00010 -0.00009 2.11544 A2 2.08765 -0.00002 0.00002 -0.00019 -0.00017 2.08748 A3 2.07978 0.00004 -0.00003 0.00030 0.00028 2.08005 A4 2.11265 0.00001 -0.00001 0.00011 0.00009 2.11275 A5 2.06404 0.00000 -0.00003 0.00006 0.00003 2.06407 A6 2.10649 -0.00001 0.00004 -0.00017 -0.00012 2.10637 A7 2.21979 0.00000 -0.00001 0.00003 0.00002 2.21981 A8 2.22930 -0.00000 0.00002 -0.00006 -0.00004 2.22926 A9 1.83402 -0.00000 -0.00001 0.00003 0.00002 1.83403 A10 1.93750 0.00001 0.00001 0.00001 0.00002 1.93753 A11 2.32599 -0.00001 0.00001 -0.00007 -0.00006 2.32593 A12 2.01900 -0.00000 -0.00003 0.00009 0.00006 2.01907 A13 1.86568 -0.00003 -0.00001 -0.00008 -0.00009 1.86559 A14 1.92821 0.00004 0.00001 0.00010 0.00011 1.92832 A15 2.01919 -0.00002 -0.00001 -0.00007 -0.00008 2.01911 A16 2.33576 -0.00001 -0.00000 -0.00003 -0.00004 2.33573 A17 1.85933 -0.00001 -0.00000 -0.00006 -0.00006 1.85927 A18 2.21887 -0.00004 0.00004 -0.00036 -0.00032 2.21855 A19 2.20445 0.00006 -0.00004 0.00044 0.00040 2.20485 A20 2.07481 0.00001 0.00002 0.00001 0.00003 2.07484 A21 2.12262 0.00001 -0.00001 0.00007 0.00006 2.12268 A22 2.08568 -0.00002 -0.00001 -0.00009 -0.00010 2.08558 A23 2.12161 -0.00000 -0.00004 0.00003 -0.00001 2.12160 A24 2.08066 -0.00001 0.00000 -0.00001 -0.00001 2.08065 A25 2.08092 0.00001 0.00003 -0.00001 0.00002 2.08093 A26 2.07497 -0.00000 0.00002 -0.00004 -0.00003 2.07494 A27 2.08598 -0.00003 -0.00000 -0.00017 -0.00017 2.08580 A28 2.12222 0.00003 -0.00001 0.00021 0.00020 2.12242 A29 2.11535 0.00002 0.00002 0.00004 0.00007 2.11542 A30 2.08798 -0.00003 0.00002 -0.00024 -0.00022 2.08776 A31 2.07967 0.00001 -0.00004 0.00021 0.00017 2.07984 A32 2.05485 0.00006 0.00002 0.00012 0.00014 2.05499 A33 2.05469 0.00002 -0.00000 0.00011 0.00011 2.05480 A34 2.17364 -0.00008 -0.00002 -0.00023 -0.00025 2.17339 D1 -3.12904 0.00001 -0.00004 -0.00049 -0.00053 -3.12956 D2 0.01227 -0.00002 -0.00016 0.00000 -0.00016 0.01211 D3 0.03555 0.00000 0.00008 -0.00119 -0.00111 0.03444 D4 -3.10633 -0.00002 -0.00004 -0.00070 -0.00074 -3.10707 D5 -0.01054 -0.00000 0.00002 -0.00037 -0.00035 -0.01090 D6 -3.13953 0.00001 0.00003 0.00023 0.00027 -3.13927 D7 3.10816 0.00000 -0.00010 0.00032 0.00022 3.10838 D8 -0.02083 0.00001 -0.00008 0.00092 0.00084 -0.01999 D9 0.41888 -0.00008 0.00000 0.00000 0.00000 0.41888 D10 -2.73809 -0.00004 0.00016 -0.00043 -0.00027 -2.73836 D11 -2.72243 -0.00005 0.00013 -0.00050 -0.00038 -2.72280 D12 0.40379 -0.00002 0.00029 -0.00093 -0.00064 0.40314 D13 -0.00586 0.00004 0.00024 0.00080 0.00104 -0.00482 D14 -3.12704 0.00002 0.00017 -0.00003 0.00014 -3.12690 D15 3.13545 0.00001 0.00012 0.00129 0.00141 3.13686 D16 0.01427 -0.00001 0.00005 0.00046 0.00051 0.01478 D17 3.13187 0.00002 0.00008 -0.00014 -0.00006 3.13182 D18 0.03302 0.00001 0.00017 -0.00108 -0.00092 0.03210 D19 0.00288 -0.00001 -0.00005 0.00022 0.00016 0.00304 D20 -3.09598 -0.00002 0.00003 -0.00073 -0.00070 -3.09668 D21 -3.13559 -0.00001 -0.00008 0.00032 0.00023 -3.13536 D22 0.03962 -0.00003 -0.00004 -0.00028 -0.00031 0.03930 D23 -0.00669 0.00001 0.00005 -0.00004 0.00001 -0.00668 D24 -3.11467 0.00000 0.00009 -0.00063 -0.00054 -3.11520 D25 0.00202 0.00000 0.00004 -0.00031 -0.00027 0.00175 D26 3.10909 0.00001 -0.00003 0.00045 0.00042 3.10951 D27 -0.00654 0.00001 -0.00000 0.00028 0.00028 -0.00626 D28 3.12926 -0.00002 0.00002 -0.00053 -0.00050 3.12876 D29 0.00825 -0.00001 -0.00003 -0.00015 -0.00018 0.00807 D30 3.11659 -0.00000 -0.00007 0.00042 0.00034 3.11693 D31 -3.12612 0.00002 -0.00006 0.00086 0.00080 -3.12532 D32 -0.01778 0.00003 -0.00011 0.00143 0.00132 -0.01646 D33 0.00229 0.00001 0.00005 -0.00004 0.00001 0.00230 D34 -3.13632 0.00001 0.00005 0.00041 0.00046 -3.13586 D35 3.13155 -0.00001 0.00004 -0.00063 -0.00060 3.13096 D36 -0.00706 -0.00000 0.00004 -0.00018 -0.00015 -0.00720 D37 0.00393 0.00001 0.00003 0.00082 0.00085 0.00478 D38 3.13862 -0.00000 -0.00003 0.00015 0.00013 3.13875 D39 -3.14064 0.00001 0.00003 0.00037 0.00040 -3.14024 D40 -0.00596 -0.00000 -0.00003 -0.00030 -0.00032 -0.00628 D41 3.13554 0.00002 0.00017 0.00081 0.00098 3.13653 D42 -0.00627 -0.00002 0.00012 0.00037 0.00049 -0.00577 D43 -0.00313 0.00003 0.00017 0.00125 0.00142 -0.00171 D44 3.13824 -0.00002 0.00013 0.00081 0.00093 3.13917 D45 -0.00204 -0.00004 -0.00018 -0.00120 -0.00138 -0.00342 D46 3.11924 -0.00001 -0.00011 -0.00038 -0.00049 3.11875 D47 -3.13658 -0.00002 -0.00012 -0.00052 -0.00064 -3.13722 D48 -0.01530 0.00000 -0.00005 0.00030 0.00025 -0.01505 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002576 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-3.041482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019124 0.085552 0.006105 2 6 0 0.055206 0.279454 1.401102 3 6 0 1.290528 0.066466 2.162906 4 6 0 2.576035 0.124128 1.689984 5 8 0 3.470619 -0.114601 2.682036 6 6 0 2.750415 -0.333820 3.821490 7 6 0 1.420809 -0.230503 3.570186 8 1 0 0.621261 -0.376653 4.282624 9 1 0 3.328989 -0.552480 4.705706 10 1 0 2.999006 0.348084 0.722608 11 6 0 -1.144669 0.299878 -0.720107 12 6 0 -2.296428 0.701896 -0.043712 13 6 0 -2.302056 0.894179 1.336756 14 6 0 -1.127293 0.683921 2.048568 15 1 0 -1.120957 0.853033 3.120741 16 1 0 -3.214518 1.209271 1.827733 17 7 0 -3.531807 0.923357 -0.802717 18 8 0 -4.534158 1.272620 -0.177506 19 8 0 -3.495023 0.747937 -2.021544 20 1 0 -1.180531 0.150852 -1.792209 21 1 0 0.910080 -0.257470 -0.510938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408871 0.000000 3 C 2.503722 1.466878 0.000000 4 C 3.061818 2.542077 1.370951 0.000000 5 O 4.371897 3.668939 2.248349 1.356997 0.000000 6 C 4.710943 3.674035 2.245529 2.187109 1.365689 7 C 3.842822 2.613399 1.444161 2.235055 2.236954 8 H 4.343365 3.008998 2.266601 3.285378 3.278627 9 H 5.783471 4.725482 3.317265 3.181088 2.075340 10 H 3.076035 3.021758 2.252257 1.079295 2.067814 11 C 1.388429 2.437139 3.781062 4.436560 5.748674 12 C 2.396694 2.792154 4.259012 5.203884 6.430800 13 C 2.795065 2.436947 3.778134 4.951113 6.012586 14 C 2.417431 1.407519 2.498036 3.762524 4.709534 15 H 3.404375 2.160905 2.711345 4.030647 4.712891 16 H 3.877824 3.426029 4.659806 5.892963 6.868299 17 N 3.737007 4.258884 5.725740 6.645153 7.890173 18 O 4.709057 4.953851 6.392128 7.440524 8.612654 19 O 4.110881 4.953595 6.393397 7.142991 8.449130 20 H 2.162723 3.426488 4.664353 5.122320 6.459298 21 H 1.085726 2.162173 2.720131 2.786589 4.095345 6 7 8 9 10 6 C 0.000000 7 C 1.357085 0.000000 8 H 2.178939 1.080835 0.000000 9 H 1.079073 2.243708 2.746216 0.000000 10 H 3.182745 3.306685 4.341962 4.096947 0.000000 11 C 6.016590 5.026888 5.348227 7.083755 4.387914 12 C 6.440739 5.267587 5.328542 7.468316 5.362280 13 C 5.762755 4.484735 4.340384 6.719473 5.364388 14 C 4.383568 3.105530 3.028740 5.333622 4.347103 15 H 4.109402 2.799397 2.428461 4.928448 4.793757 16 H 6.475849 5.157068 4.822328 7.362336 6.369523 17 N 7.901272 6.706868 6.693183 8.921398 6.731202 18 O 8.463901 7.194874 7.013645 9.434290 7.642874 19 O 8.620716 7.509340 7.612558 9.670270 7.061350 20 H 6.870289 5.972243 6.358327 7.940614 4.881776 21 H 4.707716 4.113045 4.803734 5.757736 2.500388 11 12 13 14 15 11 C 0.000000 12 C 1.394875 0.000000 13 C 2.433809 1.393806 0.000000 14 C 2.795237 2.396838 1.389587 0.000000 15 H 3.880549 3.379103 2.139928 1.085447 0.000000 16 H 3.406283 2.145373 1.083018 2.163624 2.486318 17 N 2.468599 1.466730 2.467891 3.737491 4.605504 18 O 3.567811 2.313237 2.723690 4.112019 4.764917 19 O 2.723721 2.313130 3.566894 4.709145 5.664833 20 H 1.083004 2.146187 3.405992 3.877959 4.963234 21 H 2.139248 3.379405 3.880475 3.404141 4.306671 16 17 18 19 20 16 H 0.000000 17 N 2.664899 0.000000 18 O 2.401343 1.231901 0.000000 19 O 3.886958 1.231935 2.180727 0.000000 20 H 4.285013 2.665400 3.887473 2.401245 0.000000 21 H 4.963167 4.605415 5.664987 4.764211 2.485767 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7897689 0.3002707 0.2729419 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3042204740 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000129 -0.000286 0.000086 Rot= 1.000000 0.000034 -0.000014 0.000006 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) = -665.582010811 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036142 0.000104671 0.000005778 2 6 -0.000034999 -0.000191190 -0.000031372 3 6 0.000036973 0.000192543 0.000026905 4 6 -0.000029683 -0.000094429 -0.000050954 5 8 -0.000004173 -0.000002330 0.000038906 6 6 0.000007584 0.000027939 -0.000031969 7 6 0.000009936 -0.000038142 0.000032852 8 1 -0.000000419 0.000014879 -0.000009065 9 1 -0.000002871 -0.000012969 0.000000102 10 1 0.000009097 0.000003693 0.000003486 11 6 -0.000029595 0.000001382 -0.000001609 12 6 0.000060637 -0.000037128 0.000011194 13 6 -0.000004722 0.000034548 0.000018702 14 6 -0.000028038 -0.000006280 0.000020857 15 1 -0.000000924 0.000005649 -0.000009875 16 1 -0.000005821 -0.000003304 -0.000006073 17 7 -0.000060446 0.000024430 -0.000042546 18 8 0.000018843 -0.000007572 0.000012958 19 8 0.000026578 -0.000008342 0.000022016 20 1 -0.000000395 0.000000988 -0.000005274 21 1 -0.000003704 -0.000009036 -0.000005018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192543 RMS 0.000044790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078224 RMS 0.000015508 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 3 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.94D-07 DEPred=-3.04D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 4.62D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00389 0.01037 0.01408 0.01581 0.01656 Eigenvalues --- 0.01759 0.01843 0.01955 0.02128 0.02150 Eigenvalues --- 0.02192 0.02311 0.02374 0.02479 0.04687 Eigenvalues --- 0.05208 0.11059 0.13916 0.15927 0.15992 Eigenvalues --- 0.16000 0.16006 0.16072 0.16110 0.21888 Eigenvalues --- 0.22326 0.22702 0.23340 0.23464 0.24959 Eigenvalues --- 0.25039 0.25131 0.26258 0.29131 0.35236 Eigenvalues --- 0.35313 0.35517 0.35673 0.35923 0.35962 Eigenvalues --- 0.36077 0.36102 0.36446 0.37601 0.40283 Eigenvalues --- 0.41824 0.42753 0.44953 0.45686 0.46621 Eigenvalues --- 0.49621 0.50187 0.51357 0.53177 0.89250 Eigenvalues --- 0.904511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.44873829D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95796 0.01666 0.02537 Iteration 1 RMS(Cart)= 0.00029824 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66238 -0.00001 0.00000 -0.00005 -0.00005 2.66233 R2 2.62375 -0.00000 -0.00001 0.00003 0.00002 2.62377 R3 2.05172 0.00000 0.00000 -0.00001 -0.00000 2.05172 R4 2.77200 0.00001 -0.00002 0.00010 0.00008 2.77208 R5 2.65983 0.00003 -0.00000 0.00008 0.00008 2.65991 R6 2.59072 -0.00001 0.00001 -0.00003 -0.00002 2.59070 R7 2.72907 0.00001 0.00001 0.00002 0.00003 2.72910 R8 2.56435 0.00002 -0.00001 0.00008 0.00006 2.56441 R9 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R10 2.58078 -0.00002 0.00001 -0.00009 -0.00007 2.58070 R11 2.56452 -0.00001 -0.00001 -0.00001 -0.00001 2.56451 R12 2.03915 0.00000 -0.00000 0.00001 0.00000 2.03916 R13 2.04248 -0.00001 -0.00000 -0.00002 -0.00002 2.04246 R14 2.63593 -0.00003 0.00001 -0.00009 -0.00008 2.63586 R15 2.04658 0.00001 0.00000 0.00001 0.00001 2.04659 R16 2.63391 0.00000 -0.00001 0.00002 0.00002 2.63393 R17 2.77172 0.00002 -0.00002 0.00012 0.00010 2.77182 R18 2.62594 -0.00001 -0.00001 -0.00000 -0.00001 2.62592 R19 2.04661 0.00000 -0.00000 0.00000 0.00000 2.04661 R20 2.05120 -0.00001 -0.00000 -0.00002 -0.00003 2.05117 R21 2.32796 -0.00001 0.00000 -0.00002 -0.00002 2.32794 R22 2.32802 -0.00002 0.00000 -0.00003 -0.00003 2.32799 A1 2.11544 -0.00000 0.00001 -0.00004 -0.00004 2.11541 A2 2.08748 0.00001 0.00002 -0.00001 0.00001 2.08748 A3 2.08005 -0.00000 -0.00003 0.00005 0.00002 2.08007 A4 2.11275 -0.00001 -0.00001 -0.00002 -0.00003 2.11272 A5 2.06407 0.00001 -0.00002 0.00008 0.00006 2.06413 A6 2.10637 0.00000 0.00003 -0.00007 -0.00003 2.10634 A7 2.21981 -0.00000 -0.00001 0.00000 -0.00000 2.21981 A8 2.22926 -0.00000 0.00002 -0.00004 -0.00002 2.22924 A9 1.83403 0.00000 -0.00001 0.00004 0.00003 1.83406 A10 1.93753 -0.00001 0.00001 -0.00005 -0.00004 1.93748 A11 2.32593 0.00001 0.00001 0.00004 0.00006 2.32599 A12 2.01907 -0.00000 -0.00002 0.00000 -0.00002 2.01905 A13 1.86559 0.00001 -0.00000 0.00002 0.00001 1.86561 A14 1.92832 0.00001 0.00000 0.00003 0.00003 1.92835 A15 2.01911 -0.00000 -0.00000 0.00000 0.00000 2.01912 A16 2.33573 -0.00001 -0.00000 -0.00004 -0.00004 2.33569 A17 1.85927 -0.00000 0.00000 -0.00003 -0.00003 1.85924 A18 2.21855 -0.00001 0.00004 -0.00015 -0.00011 2.21844 A19 2.20485 0.00001 -0.00004 0.00019 0.00015 2.20500 A20 2.07484 -0.00001 0.00001 -0.00005 -0.00004 2.07481 A21 2.12268 0.00000 -0.00001 0.00004 0.00003 2.12272 A22 2.08558 0.00000 -0.00000 0.00001 0.00000 2.08559 A23 2.12160 0.00003 -0.00002 0.00014 0.00012 2.12172 A24 2.08065 -0.00002 0.00000 -0.00008 -0.00008 2.08057 A25 2.08093 -0.00001 0.00002 -0.00006 -0.00004 2.08090 A26 2.07494 -0.00002 0.00001 -0.00009 -0.00008 2.07486 A27 2.08580 -0.00000 0.00001 -0.00004 -0.00004 2.08577 A28 2.12242 0.00002 -0.00002 0.00013 0.00012 2.12253 A29 2.11542 -0.00001 0.00001 -0.00004 -0.00003 2.11539 A30 2.08776 0.00001 0.00002 -0.00003 -0.00001 2.08775 A31 2.07984 0.00000 -0.00004 0.00008 0.00004 2.07988 A32 2.05499 -0.00001 0.00001 -0.00004 -0.00003 2.05497 A33 2.05480 -0.00003 -0.00001 -0.00010 -0.00010 2.05470 A34 2.17339 0.00004 -0.00000 0.00013 0.00013 2.17352 D1 -3.12956 0.00001 -0.00000 -0.00020 -0.00021 -3.12977 D2 0.01211 -0.00002 -0.00010 -0.00024 -0.00034 0.01177 D3 0.03444 0.00002 0.00010 0.00007 0.00017 0.03461 D4 -3.10707 -0.00001 0.00000 0.00003 0.00003 -3.10704 D5 -0.01090 0.00001 0.00003 0.00021 0.00024 -0.01066 D6 -3.13927 0.00001 0.00001 0.00025 0.00026 -3.13901 D7 3.10838 0.00000 -0.00008 -0.00006 -0.00014 3.10824 D8 -0.01999 -0.00000 -0.00009 -0.00003 -0.00012 -0.02011 D9 0.41888 -0.00008 0.00000 0.00000 0.00000 0.41888 D10 -2.73836 -0.00004 0.00012 0.00024 0.00036 -2.73801 D11 -2.72280 -0.00005 0.00010 0.00004 0.00014 -2.72266 D12 0.40314 -0.00001 0.00022 0.00028 0.00049 0.40364 D13 -0.00482 0.00001 0.00012 -0.00003 0.00009 -0.00472 D14 -3.12690 0.00002 0.00011 0.00013 0.00024 -3.12666 D15 3.13686 -0.00002 0.00002 -0.00007 -0.00004 3.13682 D16 0.01478 -0.00001 0.00001 0.00010 0.00011 0.01488 D17 3.13182 0.00002 0.00006 0.00010 0.00016 3.13197 D18 0.03210 0.00002 0.00015 0.00030 0.00045 0.03255 D19 0.00304 -0.00002 -0.00004 -0.00009 -0.00014 0.00291 D20 -3.09668 -0.00001 0.00005 0.00011 0.00016 -3.09652 D21 -3.13536 -0.00002 -0.00007 -0.00010 -0.00017 -3.13553 D22 0.03930 -0.00002 -0.00001 -0.00043 -0.00045 0.03886 D23 -0.00668 0.00002 0.00003 0.00009 0.00013 -0.00655 D24 -3.11520 0.00001 0.00009 -0.00024 -0.00015 -3.11535 D25 0.00175 0.00001 0.00004 0.00006 0.00009 0.00184 D26 3.10951 0.00001 -0.00004 -0.00010 -0.00014 3.10936 D27 -0.00626 0.00000 -0.00001 0.00001 -0.00001 -0.00627 D28 3.12876 -0.00001 0.00004 -0.00032 -0.00028 3.12848 D29 0.00807 -0.00001 -0.00001 -0.00006 -0.00008 0.00799 D30 3.11693 -0.00000 -0.00006 0.00026 0.00020 3.11712 D31 -3.12532 0.00000 -0.00008 0.00034 0.00026 -3.12505 D32 -0.01646 0.00001 -0.00013 0.00066 0.00053 -0.01592 D33 0.00230 0.00000 0.00003 0.00009 0.00013 0.00243 D34 -3.13586 -0.00000 0.00002 -0.00005 -0.00003 -3.13589 D35 3.13096 0.00001 0.00005 0.00006 0.00011 3.13106 D36 -0.00720 0.00000 0.00003 -0.00009 -0.00005 -0.00726 D37 0.00478 -0.00001 -0.00002 -0.00036 -0.00037 0.00441 D38 3.13875 -0.00000 -0.00002 0.00001 -0.00001 3.13873 D39 -3.14024 -0.00000 0.00000 -0.00021 -0.00021 -3.14046 D40 -0.00628 0.00000 -0.00001 0.00015 0.00015 -0.00613 D41 3.13653 -0.00000 0.00007 -0.00000 0.00007 3.13659 D42 -0.00577 0.00001 0.00006 0.00011 0.00017 -0.00560 D43 -0.00171 -0.00001 0.00005 -0.00014 -0.00009 -0.00180 D44 3.13917 0.00000 0.00004 -0.00003 0.00002 3.13919 D45 -0.00342 0.00000 -0.00006 0.00032 0.00026 -0.00317 D46 3.11875 -0.00000 -0.00005 0.00016 0.00011 3.11886 D47 -3.13722 -0.00000 -0.00006 -0.00005 -0.00011 -3.13733 D48 -0.01505 -0.00001 -0.00004 -0.00022 -0.00026 -0.01531 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001380 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-3.715882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3884 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4669 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4075 -DE/DX = 0.0 ! ! R6 R(3,4) 1.371 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4442 -DE/DX = 0.0 ! ! R8 R(4,5) 1.357 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0793 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3657 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3571 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0791 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0808 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3949 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3938 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4667 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3896 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2319 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2319 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.206 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.6035 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.1782 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0514 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.2623 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.6863 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.1857 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7273 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.0825 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.012 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.266 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.684 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8906 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4845 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6867 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8274 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.5284 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.1133 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.3285 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.8797 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6208 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.4952 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.5585 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2124 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2288 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.8852 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5078 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.6055 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.2045 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.62 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.1662 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7425 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7313 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5262 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -179.3109 -DE/DX = 0.0 ! ! D2 D(11,1,2,14) 0.6941 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 1.9731 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) -178.022 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) -0.6244 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) -179.8669 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) 178.097 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) -1.1455 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 23.9999 -DE/DX = -0.0001 ! ! D10 D(1,2,3,7) -156.8966 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -156.0051 -DE/DX = 0.0 ! ! D12 D(14,2,3,7) 23.0984 -DE/DX = 0.0 ! ! D13 D(1,2,14,13) -0.2759 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) -179.1583 -DE/DX = 0.0 ! ! D15 D(3,2,14,13) 179.729 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) 0.8467 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.4399 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 1.8392 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) 0.1743 -DE/DX = 0.0 ! ! D20 D(7,3,4,10) -177.4264 -DE/DX = 0.0 ! ! D21 D(2,3,7,6) -179.6428 -DE/DX = 0.0 ! ! D22 D(2,3,7,8) 2.2519 -DE/DX = 0.0 ! ! D23 D(4,3,7,6) -0.3825 -DE/DX = 0.0 ! ! D24 D(4,3,7,8) -178.4879 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.1001 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 178.1616 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.3588 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.2647 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) 0.4623 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 178.5869 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) -179.0674 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.9428 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.1316 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) -179.6716 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.3906 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) -0.4126 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.2741 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.8369 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) -179.9228 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.36 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.7097 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.3308 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.0982 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.8613 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.1962 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 178.6911 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) -179.7495 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) -0.8622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02854273 RMS(Int)= 0.01558455 Iteration 2 RMS(Cart)= 0.00158313 RMS(Int)= 0.01556780 Iteration 3 RMS(Cart)= 0.00001477 RMS(Int)= 0.01556780 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01556780 Iteration 1 RMS(Cart)= 0.01723417 RMS(Int)= 0.00894517 Iteration 2 RMS(Cart)= 0.00992860 RMS(Int)= 0.00997829 Iteration 3 RMS(Cart)= 0.00571252 RMS(Int)= 0.01133546 Iteration 4 RMS(Cart)= 0.00328441 RMS(Int)= 0.01228621 Iteration 5 RMS(Cart)= 0.00188761 RMS(Int)= 0.01287555 Iteration 6 RMS(Cart)= 0.00108460 RMS(Int)= 0.01322626 Iteration 7 RMS(Cart)= 0.00062312 RMS(Int)= 0.01343139 Iteration 8 RMS(Cart)= 0.00035796 RMS(Int)= 0.01355038 Iteration 9 RMS(Cart)= 0.00020563 RMS(Int)= 0.01361909 Iteration 10 RMS(Cart)= 0.00011812 RMS(Int)= 0.01365868 Iteration 11 RMS(Cart)= 0.00006785 RMS(Int)= 0.01368146 Iteration 12 RMS(Cart)= 0.00003897 RMS(Int)= 0.01369456 Iteration 13 RMS(Cart)= 0.00002239 RMS(Int)= 0.01370209 Iteration 14 RMS(Cart)= 0.00001286 RMS(Int)= 0.01370642 Iteration 15 RMS(Cart)= 0.00000739 RMS(Int)= 0.01370890 Iteration 16 RMS(Cart)= 0.00000424 RMS(Int)= 0.01371033 Iteration 17 RMS(Cart)= 0.00000244 RMS(Int)= 0.01371115 Iteration 18 RMS(Cart)= 0.00000140 RMS(Int)= 0.01371162 Iteration 19 RMS(Cart)= 0.00000080 RMS(Int)= 0.01371189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007081 0.043758 0.002786 2 6 0 0.071143 0.308174 1.385579 3 6 0 1.297648 0.052290 2.148622 4 6 0 2.589831 0.218981 1.719380 5 8 0 3.472793 -0.050491 2.713855 6 6 0 2.738703 -0.376261 3.818272 7 6 0 1.411708 -0.306661 3.543398 8 1 0 0.603584 -0.517384 4.229803 9 1 0 3.306914 -0.621812 4.702192 10 1 0 3.023459 0.543045 0.785131 11 6 0 -1.161661 0.252061 -0.717264 12 6 0 -2.296622 0.702445 -0.043403 13 6 0 -2.282201 0.942262 1.329358 14 6 0 -1.102464 0.736903 2.034306 15 1 0 -1.083348 0.933499 3.101654 16 1 0 -3.184746 1.284418 1.820628 17 7 0 -3.537728 0.916817 -0.795177 18 8 0 -4.526009 1.306388 -0.171273 19 8 0 -3.519331 0.695386 -2.006984 20 1 0 -1.215574 0.057192 -1.781336 21 1 0 0.881451 -0.345908 -0.509714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409304 0.000000 3 C 2.504047 1.466978 0.000000 4 C 3.106123 2.542277 1.371777 0.000000 5 O 4.401129 3.669357 2.249735 1.356914 0.000000 6 C 4.711275 3.674550 2.246781 2.186738 1.365559 7 C 3.825142 2.613680 1.444734 2.234125 2.236479 8 H 4.305621 3.009095 2.266620 3.284758 3.278483 9 H 5.780683 4.725993 3.318476 3.180928 2.075429 10 H 3.155928 3.021899 2.253525 1.079756 2.067405 11 C 1.388459 2.438217 3.781721 4.473480 5.774277 12 C 2.396466 2.793520 4.259866 5.217142 6.438597 13 C 2.794265 2.437921 3.778699 4.940846 6.001862 14 C 2.416322 1.407838 2.498460 3.741720 4.691989 15 H 3.403477 2.160739 2.711814 3.989168 4.677290 16 H 3.877054 3.426826 4.660212 5.872917 6.848552 17 N 3.736931 4.260293 5.726624 6.660102 7.899139 18 O 4.708868 4.955202 6.392938 7.442594 8.610802 19 O 4.110885 4.954888 6.394210 7.171793 8.469501 20 H 2.162905 3.427533 4.664856 5.173229 6.496085 21 H 1.085826 2.162535 2.720025 2.864703 4.146532 6 7 8 9 10 6 C 0.000000 7 C 1.356950 0.000000 8 H 2.178992 1.081027 0.000000 9 H 1.079108 2.243642 2.746279 0.000000 10 H 3.182162 3.305719 4.341206 4.096414 0.000000 11 C 6.014874 5.008756 5.308635 7.078299 4.456129 12 C 6.436663 5.256915 5.306550 7.461498 5.386570 13 C 5.756967 4.484055 4.344066 6.712715 5.348419 14 C 4.379067 3.112467 3.050254 5.329760 4.315236 15 H 4.103301 2.821071 2.494699 4.924948 4.731236 16 H 6.468050 5.160122 4.837568 7.353827 6.337483 17 N 7.896173 6.694554 6.667670 8.912776 6.759161 18 O 8.457175 7.187294 7.000596 9.424611 7.647997 19 O 8.616555 7.491728 7.574084 9.661556 7.115280 20 H 6.868755 5.948764 6.306605 7.934109 4.979177 21 H 4.709752 4.087840 4.750751 5.755255 2.656136 11 12 13 14 15 11 C 0.000000 12 C 1.394658 0.000000 13 C 2.433239 1.393626 0.000000 14 C 2.794586 2.396680 1.389569 0.000000 15 H 3.880029 3.378876 2.139710 1.085471 0.000000 16 H 3.405809 2.145244 1.083053 2.163638 2.485969 17 N 2.468536 1.466787 2.467923 3.737493 4.605383 18 O 3.567709 2.313280 2.723812 4.112122 4.764768 19 O 2.723697 2.313161 3.566877 4.709033 5.664705 20 H 1.083111 2.146026 3.405504 3.877360 4.962760 21 H 2.138913 3.378851 3.879467 3.403004 4.305728 16 17 18 19 20 16 H 0.000000 17 N 2.664988 0.000000 18 O 2.401487 1.231957 0.000000 19 O 3.887097 1.232009 2.180953 0.000000 20 H 4.284608 2.665308 3.887386 2.401146 0.000000 21 H 4.962098 4.604901 5.664384 4.763716 2.485362 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7910244 0.2993761 0.2734382 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.0855043211 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.001794 -0.003926 0.005428 Rot= 0.999997 0.002336 -0.000506 0.000178 Ang= 0.27 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) = -665.581397344 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001674416 0.002326534 -0.000177733 2 6 -0.003331437 -0.008380649 -0.000184958 3 6 0.002513252 0.008652014 0.002389151 4 6 -0.000696056 -0.002815485 -0.001588260 5 8 -0.000020228 0.000193651 0.000260649 6 6 0.000231873 0.001261276 0.000236995 7 6 -0.000728705 -0.002187268 -0.000561367 8 1 -0.000107285 -0.000633186 -0.000348483 9 1 -0.000026532 -0.000163830 -0.000054986 10 1 -0.000428954 -0.000599441 -0.000205708 11 6 -0.000507109 0.000290976 -0.000263253 12 6 0.000372653 -0.000071954 -0.000109083 13 6 -0.000092524 0.000041207 0.000096451 14 6 0.000667499 0.001826167 0.000118582 15 1 0.000224889 0.000167170 0.000084186 16 1 0.000023525 -0.000033344 0.000021135 17 7 -0.000275578 0.000007203 -0.000206143 18 8 0.000156022 -0.000051489 -0.000096900 19 8 -0.000012207 0.000058310 0.000231737 20 1 0.000003640 -0.000084092 0.000077865 21 1 0.000358844 0.000196231 0.000280123 ------------------------------------------------------------------- Cartesian Forces: Max 0.008652014 RMS 0.001786007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002448966 RMS 0.000562808 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 4 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00389 0.01041 0.01410 0.01583 0.01657 Eigenvalues --- 0.01759 0.01844 0.01957 0.02131 0.02151 Eigenvalues --- 0.02192 0.02313 0.02374 0.02479 0.04690 Eigenvalues --- 0.05209 0.11059 0.13913 0.15925 0.15991 Eigenvalues --- 0.15999 0.16007 0.16071 0.16110 0.21878 Eigenvalues --- 0.22300 0.22688 0.23333 0.23449 0.24809 Eigenvalues --- 0.25015 0.25074 0.26256 0.29127 0.35236 Eigenvalues --- 0.35313 0.35517 0.35673 0.35923 0.35962 Eigenvalues --- 0.36077 0.36102 0.36446 0.37597 0.40283 Eigenvalues --- 0.41823 0.42745 0.44945 0.45687 0.46618 Eigenvalues --- 0.49617 0.50187 0.51356 0.53175 0.89250 Eigenvalues --- 0.904511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.76230179D-04 EMin= 3.89142148D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03423570 RMS(Int)= 0.00056289 Iteration 2 RMS(Cart)= 0.00117022 RMS(Int)= 0.00010501 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00010501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010501 Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000862 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000934 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000979 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66320 -0.00070 0.00000 -0.00214 -0.00210 2.66110 R2 2.62381 0.00039 0.00000 0.00142 0.00142 2.62523 R3 2.05191 0.00009 0.00000 0.00001 0.00001 2.05192 R4 2.77219 0.00004 0.00000 0.00087 0.00087 2.77305 R5 2.66043 -0.00027 0.00000 -0.00143 -0.00138 2.65905 R6 2.59228 -0.00115 0.00000 -0.00323 -0.00320 2.58908 R7 2.73015 -0.00052 0.00000 -0.00258 -0.00255 2.72760 R8 2.56420 0.00022 0.00000 0.00108 0.00107 2.56527 R9 2.04044 -0.00017 0.00000 -0.00058 -0.00058 2.03987 R10 2.58053 0.00022 0.00000 0.00042 0.00038 2.58091 R11 2.56426 0.00024 0.00000 0.00135 0.00134 2.56560 R12 2.03922 -0.00002 0.00000 -0.00002 -0.00002 2.03920 R13 2.04285 -0.00002 0.00000 0.00029 0.00029 2.04313 R14 2.63552 0.00005 0.00000 0.00020 0.00015 2.63567 R15 2.04678 -0.00006 0.00000 -0.00024 -0.00024 2.04654 R16 2.63357 0.00039 0.00000 0.00103 0.00098 2.63456 R17 2.77183 0.00015 0.00000 0.00083 0.00083 2.77266 R18 2.62591 0.00004 0.00000 0.00021 0.00020 2.62611 R19 2.04667 -0.00002 0.00000 -0.00007 -0.00007 2.04661 R20 2.05124 0.00012 0.00000 0.00079 0.00079 2.05203 R21 2.32806 -0.00019 0.00000 -0.00033 -0.00033 2.32773 R22 2.32816 -0.00024 0.00000 -0.00035 -0.00035 2.32781 A1 2.11643 -0.00035 0.00000 -0.00277 -0.00269 2.11373 A2 2.08730 -0.00027 0.00000 -0.00322 -0.00326 2.08403 A3 2.07933 0.00062 0.00000 0.00599 0.00595 2.08528 A4 2.11255 -0.00096 0.00000 -0.00126 -0.00179 2.11076 A5 2.06164 0.00091 0.00000 0.00603 0.00569 2.06733 A6 2.10646 0.00016 0.00000 -0.00100 -0.00153 2.10493 A7 2.21882 -0.00093 0.00000 -0.00128 -0.00165 2.21717 A8 2.22876 0.00013 0.00000 0.00041 0.00004 2.22880 A9 1.83166 0.00094 0.00000 0.00491 0.00462 1.83627 A10 1.93852 -0.00033 0.00000 -0.00227 -0.00226 1.93627 A11 2.32610 -0.00026 0.00000 -0.00307 -0.00308 2.32302 A12 2.01796 0.00058 0.00000 0.00532 0.00531 2.02327 A13 1.86535 -0.00003 0.00000 0.00050 0.00042 1.86577 A14 1.92799 -0.00003 0.00000 0.00040 0.00031 1.92829 A15 2.01939 0.00004 0.00000 -0.00035 -0.00036 2.01903 A16 2.33579 -0.00001 0.00000 0.00006 0.00004 2.33583 A17 1.86034 -0.00049 0.00000 -0.00228 -0.00227 1.85807 A18 2.21732 0.00004 0.00000 -0.00256 -0.00257 2.21475 A19 2.20487 0.00046 0.00000 0.00475 0.00475 2.20962 A20 2.07475 -0.00017 0.00000 -0.00070 -0.00072 2.07403 A21 2.12279 0.00005 0.00000 0.00044 0.00044 2.12324 A22 2.08550 0.00012 0.00000 0.00030 0.00030 2.08580 A23 2.12127 0.00019 0.00000 0.00173 0.00167 2.12294 A24 2.08075 -0.00007 0.00000 -0.00052 -0.00050 2.08025 A25 2.08112 -0.00011 0.00000 -0.00117 -0.00114 2.07998 A26 2.07496 -0.00009 0.00000 -0.00030 -0.00032 2.07464 A27 2.08581 0.00007 0.00000 0.00014 0.00015 2.08596 A28 2.12242 0.00002 0.00000 0.00015 0.00015 2.12257 A29 2.11645 -0.00045 0.00000 -0.00302 -0.00295 2.11350 A30 2.08699 0.00005 0.00000 -0.00177 -0.00181 2.08519 A31 2.07948 0.00040 0.00000 0.00489 0.00485 2.08433 A32 2.05492 -0.00001 0.00000 -0.00011 -0.00011 2.05481 A33 2.05468 0.00002 0.00000 0.00057 0.00057 2.05526 A34 2.17359 -0.00001 0.00000 -0.00046 -0.00046 2.17312 D1 3.11261 0.00097 0.00000 0.03204 0.03210 -3.13848 D2 0.04698 -0.00082 0.00000 -0.02429 -0.02435 0.02262 D3 -0.01111 0.00098 0.00000 0.03260 0.03265 0.02154 D4 -3.07674 -0.00081 0.00000 -0.02373 -0.02380 -3.10054 D5 -0.02602 0.00036 0.00000 0.00904 0.00902 -0.01700 D6 3.13427 0.00026 0.00000 0.00696 0.00694 3.14121 D7 3.09778 0.00034 0.00000 0.00839 0.00837 3.10615 D8 -0.02512 0.00024 0.00000 0.00631 0.00630 -0.01882 D9 0.62832 -0.00245 0.00000 0.00000 0.00001 0.62832 D10 -2.62334 -0.00048 0.00000 0.05635 0.05634 -2.56700 D11 -2.59118 -0.00058 0.00000 0.05808 0.05799 -2.53320 D12 0.44034 0.00138 0.00000 0.11443 0.11432 0.55466 D13 -0.03989 0.00084 0.00000 0.02638 0.02645 -0.01345 D14 3.12630 0.00078 0.00000 0.02150 0.02158 -3.13530 D15 -3.10580 -0.00090 0.00000 -0.02973 -0.02980 -3.13560 D16 0.06039 -0.00095 0.00000 -0.03461 -0.03466 0.02573 D17 3.08779 0.00034 0.00000 0.01968 0.01969 3.10748 D18 -0.01372 0.00054 0.00000 0.02044 0.02046 0.00674 D19 0.03627 -0.00126 0.00000 -0.02629 -0.02634 0.00993 D20 -3.06524 -0.00105 0.00000 -0.02552 -0.02556 -3.09080 D21 -3.09107 -0.00017 0.00000 -0.01969 -0.01976 -3.11083 D22 0.08793 -0.00049 0.00000 -0.01751 -0.01758 0.07035 D23 -0.04024 0.00136 0.00000 0.02651 0.02656 -0.01368 D24 3.13875 0.00104 0.00000 0.02869 0.02875 -3.11569 D25 -0.01842 0.00069 0.00000 0.01606 0.01604 -0.00237 D26 3.09081 0.00050 0.00000 0.01526 0.01524 3.10605 D27 -0.00897 0.00025 0.00000 0.00207 0.00207 -0.00690 D28 3.13893 -0.00042 0.00000 -0.01189 -0.01188 3.12705 D29 0.03091 -0.00103 0.00000 -0.01806 -0.01804 0.01286 D30 3.13544 -0.00072 0.00000 -0.02042 -0.02043 3.11502 D31 -3.11857 -0.00019 0.00000 -0.00063 -0.00062 -3.11919 D32 -0.01404 0.00011 0.00000 -0.00300 -0.00300 -0.01704 D33 -0.00323 0.00016 0.00000 0.00516 0.00516 0.00193 D34 -3.13483 -0.00001 0.00000 0.00087 0.00087 -3.13396 D35 3.12008 0.00025 0.00000 0.00721 0.00719 3.12727 D36 -0.01152 0.00009 0.00000 0.00291 0.00290 -0.00862 D37 0.01009 -0.00014 0.00000 -0.00313 -0.00312 0.00698 D38 -3.13349 -0.00028 0.00000 -0.00835 -0.00833 3.14137 D39 -3.14149 0.00002 0.00000 0.00118 0.00118 -3.14032 D40 -0.00189 -0.00011 0.00000 -0.00405 -0.00404 -0.00593 D41 3.13331 0.00009 0.00000 0.00231 0.00230 3.13561 D42 -0.00888 0.00007 0.00000 0.00201 0.00200 -0.00688 D43 0.00148 -0.00007 0.00000 -0.00191 -0.00190 -0.00042 D44 -3.14072 -0.00010 0.00000 -0.00221 -0.00220 3.14027 D45 0.01213 -0.00038 0.00000 -0.01315 -0.01313 -0.00100 D46 3.12923 -0.00034 0.00000 -0.00839 -0.00836 3.12087 D47 -3.12743 -0.00024 0.00000 -0.00782 -0.00780 -3.13523 D48 -0.01033 -0.00020 0.00000 -0.00305 -0.00304 -0.01337 Item Value Threshold Converged? Maximum Force 0.001813 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.185699 0.001800 NO RMS Displacement 0.034445 0.001200 NO Predicted change in Energy=-2.981731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001599 0.015725 0.016321 2 6 0 0.058526 0.287695 1.396830 3 6 0 1.292373 0.065082 2.159350 4 6 0 2.577108 0.262267 1.726107 5 8 0 3.468741 -0.005495 2.714059 6 6 0 2.745819 -0.380864 3.810317 7 6 0 1.416372 -0.347085 3.537066 8 1 0 0.613096 -0.615652 4.209056 9 1 0 3.322814 -0.642139 4.683968 10 1 0 2.995984 0.608798 0.793544 11 6 0 -1.163500 0.228632 -0.709711 12 6 0 -2.294284 0.700839 -0.043645 13 6 0 -2.279896 0.964145 1.325336 14 6 0 -1.103968 0.756517 2.036173 15 1 0 -1.077112 0.977123 3.099075 16 1 0 -3.177777 1.330233 1.807743 17 7 0 -3.531796 0.919257 -0.801017 18 8 0 -4.515882 1.330601 -0.184852 19 8 0 -3.514863 0.679639 -2.009191 20 1 0 -1.217007 0.022849 -1.771617 21 1 0 0.878283 -0.383067 -0.485099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408195 0.000000 3 C 2.502220 1.467437 0.000000 4 C 3.101193 2.540143 1.370082 0.000000 5 O 4.393099 3.667509 2.247057 1.357482 0.000000 6 C 4.699195 3.673341 2.244341 2.187696 1.365760 7 C 3.811673 2.612910 1.443384 2.235663 2.237464 8 H 4.283875 3.005362 2.264092 3.285288 3.280551 9 H 5.766296 4.724981 3.316104 3.181661 2.075367 10 H 3.149945 3.015911 2.250187 1.079451 2.071046 11 C 1.389211 2.436052 3.780155 4.463909 5.764953 12 C 2.396676 2.789511 4.256933 5.201426 6.427776 13 C 2.796112 2.435347 3.776904 4.923794 5.992962 14 C 2.418854 1.407106 2.497140 3.727030 4.685069 15 H 3.404597 2.159312 2.707280 3.968550 4.666751 16 H 3.878860 3.424821 4.659021 5.853710 6.839721 17 N 3.737552 4.256738 5.724159 6.643546 7.887867 18 O 4.709247 4.951220 6.390043 7.423180 8.599014 19 O 4.112054 4.952141 6.392490 7.158125 8.458678 20 H 2.163741 3.425811 4.663826 5.165917 6.486781 21 H 1.085832 2.159532 2.713930 2.862149 4.133721 6 7 8 9 10 6 C 0.000000 7 C 1.357659 0.000000 8 H 2.182344 1.081180 0.000000 9 H 1.079098 2.244318 2.751148 0.000000 10 H 3.184797 3.306932 4.340870 4.099641 0.000000 11 C 6.007072 5.002229 5.297488 7.069443 4.439100 12 C 6.436284 5.261996 5.317092 7.463625 5.356892 13 C 5.765587 4.502607 4.379613 6.726880 5.314507 14 C 4.388860 3.134124 3.090725 5.344479 4.286672 15 H 4.118835 2.857066 2.574062 4.949065 4.694811 16 H 6.482835 5.187500 4.891165 7.377032 6.297968 17 N 7.897036 6.701264 6.681086 8.916765 6.726881 18 O 8.463025 7.201315 7.028566 9.436221 7.609625 19 O 8.613215 7.492142 7.575250 9.659156 7.088827 20 H 6.857475 5.937478 6.286924 7.920022 4.967160 21 H 4.683834 4.058157 4.707389 5.723819 2.665218 11 12 13 14 15 11 C 0.000000 12 C 1.394739 0.000000 13 C 2.434900 1.394147 0.000000 14 C 2.796799 2.396997 1.389678 0.000000 15 H 3.882597 3.381498 2.143131 1.085887 0.000000 16 H 3.407112 2.145772 1.083018 2.163796 2.490988 17 N 2.468628 1.467227 2.467923 3.737710 4.608638 18 O 3.567671 2.313447 2.722974 4.111408 4.768046 19 O 2.724144 2.313792 3.567233 4.709913 5.667937 20 H 1.082984 2.146179 3.406888 3.879473 4.965265 21 H 2.143245 3.381554 3.881591 3.403642 4.303486 16 17 18 19 20 16 H 0.000000 17 N 2.664557 0.000000 18 O 2.400200 1.231783 0.000000 19 O 3.886628 1.231822 2.180367 0.000000 20 H 4.285521 2.665307 3.887237 2.401657 0.000000 21 H 4.964287 4.609191 5.667787 4.769898 2.492014 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7885392 0.2994037 0.2741103 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2347511248 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001150 0.000971 0.002759 Rot= 0.999999 0.001158 0.000306 -0.000034 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581687777 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000517586 0.001332587 -0.000045373 2 6 -0.000864765 -0.002715457 -0.000306535 3 6 0.000553059 0.002789439 0.000762437 4 6 -0.000276075 -0.001281696 -0.000523694 5 8 0.000065896 -0.000128728 0.000259807 6 6 0.000085074 0.000099052 -0.000195916 7 6 -0.000017078 -0.000232192 0.000066447 8 1 0.000073247 0.000136668 -0.000025575 9 1 0.000008188 -0.000013579 -0.000008075 10 1 0.000056667 -0.000009660 0.000021480 11 6 -0.000225791 0.000040535 0.000006860 12 6 0.000370826 -0.000155900 0.000060603 13 6 -0.000085746 0.000097039 0.000078933 14 6 -0.000056589 -0.000031052 0.000136595 15 1 -0.000052710 0.000019881 -0.000131901 16 1 -0.000020888 0.000016307 -0.000045490 17 7 -0.000284879 0.000097693 -0.000196174 18 8 0.000035315 -0.000013928 0.000068541 19 8 0.000159841 -0.000039285 0.000082618 20 1 -0.000020179 -0.000009902 -0.000031993 21 1 -0.000020999 0.000002181 -0.000033595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789439 RMS 0.000585723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001293040 RMS 0.000210442 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 4 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.90D-04 DEPred=-2.98D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.2009D+00 5.4422D-01 Trust test= 9.74D-01 RLast= 1.81D-01 DXMaxT set to 7.14D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.01044 0.01407 0.01597 0.01630 Eigenvalues --- 0.01758 0.01845 0.01989 0.02123 0.02153 Eigenvalues --- 0.02192 0.02311 0.02387 0.02477 0.04723 Eigenvalues --- 0.05204 0.11060 0.13897 0.15927 0.15992 Eigenvalues --- 0.16000 0.16012 0.16069 0.16134 0.21888 Eigenvalues --- 0.22286 0.22707 0.23339 0.23487 0.24927 Eigenvalues --- 0.25021 0.25080 0.26255 0.29104 0.35235 Eigenvalues --- 0.35315 0.35538 0.35676 0.35922 0.36008 Eigenvalues --- 0.36076 0.36104 0.36464 0.37604 0.40276 Eigenvalues --- 0.41844 0.42762 0.44974 0.45685 0.46608 Eigenvalues --- 0.49622 0.50155 0.51352 0.53178 0.89245 Eigenvalues --- 0.904511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.32291408D-06 EMin= 3.89099119D-03 Quartic linear search produced a step of 0.00791. Iteration 1 RMS(Cart)= 0.00162814 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66110 -0.00016 -0.00002 -0.00044 -0.00045 2.66065 R2 2.62523 0.00004 0.00001 0.00017 0.00018 2.62541 R3 2.05192 -0.00000 0.00000 -0.00004 -0.00004 2.05189 R4 2.77305 0.00044 0.00001 0.00142 0.00143 2.77448 R5 2.65905 0.00017 -0.00001 0.00045 0.00044 2.65948 R6 2.58908 -0.00013 -0.00003 -0.00029 -0.00032 2.58876 R7 2.72760 0.00005 -0.00002 0.00012 0.00010 2.72770 R8 2.56527 0.00016 0.00001 0.00042 0.00043 2.56570 R9 2.03987 0.00000 -0.00000 -0.00001 -0.00002 2.03985 R10 2.58091 -0.00021 0.00000 -0.00055 -0.00055 2.58036 R11 2.56560 0.00001 0.00001 0.00005 0.00006 2.56566 R12 2.03920 0.00000 -0.00000 0.00001 0.00001 2.03921 R13 2.04313 -0.00010 0.00000 -0.00030 -0.00029 2.04284 R14 2.63567 -0.00020 0.00000 -0.00055 -0.00055 2.63512 R15 2.04654 0.00003 -0.00000 0.00008 0.00008 2.04663 R16 2.63456 -0.00001 0.00001 -0.00001 -0.00000 2.63455 R17 2.77266 0.00011 0.00001 0.00055 0.00056 2.77321 R18 2.62611 0.00002 0.00000 0.00012 0.00012 2.62623 R19 2.04661 0.00000 -0.00000 -0.00000 -0.00000 2.04661 R20 2.05203 -0.00013 0.00001 -0.00037 -0.00037 2.05166 R21 2.32773 0.00000 -0.00000 -0.00002 -0.00002 2.32771 R22 2.32781 -0.00007 -0.00000 -0.00011 -0.00012 2.32769 A1 2.11373 -0.00000 -0.00002 -0.00009 -0.00011 2.11362 A2 2.08403 0.00004 -0.00003 0.00011 0.00009 2.08412 A3 2.08528 -0.00004 0.00005 -0.00003 0.00002 2.08529 A4 2.11076 -0.00014 -0.00001 -0.00053 -0.00055 2.11020 A5 2.06733 0.00001 0.00005 0.00018 0.00022 2.06755 A6 2.10493 0.00014 -0.00001 0.00037 0.00035 2.10528 A7 2.21717 -0.00006 -0.00001 -0.00020 -0.00022 2.21695 A8 2.22880 0.00012 0.00000 0.00039 0.00039 2.22919 A9 1.83627 -0.00004 0.00004 -0.00014 -0.00010 1.83617 A10 1.93627 0.00003 -0.00002 0.00015 0.00013 1.93640 A11 2.32302 0.00005 -0.00002 0.00027 0.00024 2.32326 A12 2.02327 -0.00007 0.00004 -0.00038 -0.00034 2.02293 A13 1.86577 -0.00003 0.00000 -0.00018 -0.00018 1.86559 A14 1.92829 0.00004 0.00000 0.00020 0.00021 1.92850 A15 2.01903 -0.00003 -0.00000 -0.00016 -0.00016 2.01886 A16 2.33583 -0.00001 0.00000 -0.00005 -0.00005 2.33579 A17 1.85807 -0.00000 -0.00002 -0.00004 -0.00006 1.85801 A18 2.21475 0.00001 -0.00002 -0.00023 -0.00025 2.21450 A19 2.20962 -0.00001 0.00004 0.00036 0.00040 2.21001 A20 2.07403 -0.00001 -0.00001 -0.00014 -0.00014 2.07389 A21 2.12324 0.00002 0.00000 0.00023 0.00023 2.12347 A22 2.08580 -0.00001 0.00000 -0.00008 -0.00008 2.08572 A23 2.12294 0.00013 0.00001 0.00060 0.00061 2.12355 A24 2.08025 -0.00015 -0.00000 -0.00062 -0.00063 2.07963 A25 2.07998 0.00002 -0.00001 0.00003 0.00002 2.08000 A26 2.07464 -0.00010 -0.00000 -0.00047 -0.00047 2.07417 A27 2.08596 -0.00000 0.00000 -0.00021 -0.00021 2.08575 A28 2.12257 0.00010 0.00000 0.00067 0.00068 2.12324 A29 2.11350 -0.00002 -0.00002 -0.00006 -0.00009 2.11341 A30 2.08519 0.00007 -0.00001 0.00022 0.00021 2.08540 A31 2.08433 -0.00005 0.00004 -0.00019 -0.00016 2.08418 A32 2.05481 0.00001 -0.00000 0.00009 0.00009 2.05490 A33 2.05526 -0.00020 0.00000 -0.00079 -0.00079 2.05447 A34 2.17312 0.00019 -0.00000 0.00070 0.00070 2.17382 D1 -3.13848 0.00025 0.00025 -0.00028 -0.00003 -3.13851 D2 0.02262 -0.00024 -0.00019 -0.00077 -0.00097 0.02166 D3 0.02154 0.00030 0.00026 0.00018 0.00044 0.02198 D4 -3.10054 -0.00019 -0.00019 -0.00031 -0.00050 -3.10104 D5 -0.01700 0.00012 0.00007 0.00110 0.00117 -0.01583 D6 3.14121 0.00008 0.00005 0.00076 0.00082 -3.14115 D7 3.10615 0.00008 0.00007 0.00063 0.00070 3.10685 D8 -0.01882 0.00003 0.00005 0.00030 0.00035 -0.01847 D9 0.62832 -0.00129 0.00000 0.00000 -0.00000 0.62832 D10 -2.56700 -0.00070 0.00045 0.00142 0.00187 -2.56513 D11 -2.53320 -0.00080 0.00046 0.00050 0.00095 -2.53224 D12 0.55466 -0.00020 0.00090 0.00192 0.00282 0.55749 D13 -0.01345 0.00021 0.00021 -0.00026 -0.00005 -0.01350 D14 -3.13530 0.00021 0.00017 0.00165 0.00182 -3.13349 D15 -3.13560 -0.00027 -0.00024 -0.00074 -0.00098 -3.13658 D16 0.02573 -0.00027 -0.00027 0.00117 0.00090 0.02662 D17 3.10748 0.00032 0.00016 0.00186 0.00201 3.10949 D18 0.00674 0.00029 0.00016 0.00067 0.00083 0.00758 D19 0.00993 -0.00018 -0.00021 0.00067 0.00047 0.01040 D20 -3.09080 -0.00020 -0.00020 -0.00051 -0.00071 -3.09151 D21 -3.11083 -0.00030 -0.00016 -0.00148 -0.00163 -3.11247 D22 0.07035 -0.00037 -0.00014 -0.00405 -0.00419 0.06616 D23 -0.01368 0.00019 0.00021 -0.00030 -0.00009 -0.01378 D24 -3.11569 0.00013 0.00023 -0.00288 -0.00265 -3.11833 D25 -0.00237 0.00010 0.00013 -0.00078 -0.00066 -0.00303 D26 3.10605 0.00012 0.00012 0.00019 0.00031 3.10636 D27 -0.00690 0.00003 0.00002 0.00057 0.00059 -0.00631 D28 3.12705 -0.00005 -0.00009 0.00035 0.00025 3.12731 D29 0.01286 -0.00014 -0.00014 -0.00016 -0.00030 0.01256 D30 3.11502 -0.00007 -0.00016 0.00238 0.00222 3.11724 D31 -3.11919 -0.00004 -0.00000 0.00012 0.00012 -3.11908 D32 -0.01704 0.00003 -0.00002 0.00267 0.00264 -0.01440 D33 0.00193 0.00003 0.00004 -0.00040 -0.00036 0.00158 D34 -3.13396 -0.00003 0.00001 -0.00109 -0.00108 -3.13504 D35 3.12727 0.00007 0.00006 -0.00007 -0.00001 3.12726 D36 -0.00862 0.00002 0.00002 -0.00076 -0.00074 -0.00936 D37 0.00698 -0.00006 -0.00002 -0.00061 -0.00063 0.00634 D38 3.14137 -0.00008 -0.00007 -0.00100 -0.00107 3.14030 D39 -3.14032 -0.00000 0.00001 0.00008 0.00009 -3.14023 D40 -0.00593 -0.00003 -0.00003 -0.00032 -0.00035 -0.00628 D41 3.13561 0.00001 0.00002 -0.00055 -0.00053 3.13508 D42 -0.00688 0.00004 0.00002 -0.00034 -0.00032 -0.00721 D43 -0.00042 -0.00004 -0.00002 -0.00122 -0.00124 -0.00166 D44 3.14027 -0.00002 -0.00002 -0.00101 -0.00103 3.13924 D45 -0.00100 -0.00007 -0.00010 0.00094 0.00083 -0.00017 D46 3.12087 -0.00007 -0.00007 -0.00097 -0.00103 3.11983 D47 -3.13523 -0.00004 -0.00006 0.00134 0.00128 -3.13395 D48 -0.01337 -0.00004 -0.00002 -0.00056 -0.00058 -0.01395 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.005506 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-1.687896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001247 0.015720 0.017331 2 6 0 0.057551 0.287791 1.397601 3 6 0 1.292338 0.065766 2.160227 4 6 0 2.576594 0.263850 1.726507 5 8 0 3.469230 -0.005802 2.713350 6 6 0 2.747177 -0.382456 3.809377 7 6 0 1.417468 -0.348480 3.537271 8 1 0 0.614528 -0.615991 4.209833 9 1 0 3.324902 -0.645052 4.682154 10 1 0 2.995050 0.611329 0.794121 11 6 0 -1.163949 0.227753 -0.708979 12 6 0 -2.294462 0.700398 -0.043374 13 6 0 -2.280869 0.964888 1.325385 14 6 0 -1.105202 0.756993 2.036703 15 1 0 -1.078349 0.979290 3.099056 16 1 0 -3.178863 1.332296 1.806578 17 7 0 -3.531526 0.919012 -0.801989 18 8 0 -4.516213 1.330269 -0.186752 19 8 0 -3.512633 0.679130 -2.010019 20 1 0 -1.217566 0.021245 -1.770784 21 1 0 0.878180 -0.382848 -0.483788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407955 0.000000 3 C 2.502283 1.468193 0.000000 4 C 3.100848 2.540537 1.369914 0.000000 5 O 4.392708 3.668371 2.247204 1.357708 0.000000 6 C 4.698754 3.674232 2.244361 2.187501 1.365468 7 C 3.811601 2.613886 1.443436 2.235484 2.237409 8 H 4.283952 3.005943 2.263869 3.284925 3.280414 9 H 5.765750 4.725893 3.316127 3.181496 2.075009 10 H 3.149763 3.016250 2.250137 1.079440 2.071024 11 C 1.389305 2.435847 3.780467 4.463694 5.764827 12 C 2.396403 2.789018 4.257199 5.200984 6.427938 13 C 2.796423 2.435546 3.777988 4.924155 5.994358 14 C 2.419004 1.407337 2.498249 3.727604 4.686698 15 H 3.404559 2.159488 2.708520 3.969175 4.669009 16 H 3.879159 3.425292 4.660558 5.854337 6.841774 17 N 3.737340 4.256538 5.724720 6.643166 7.888186 18 O 4.709260 4.951389 6.391130 7.423322 8.600173 19 O 4.110671 4.950882 6.391785 7.156309 8.457290 20 H 2.163999 3.425731 4.664166 5.165805 6.486466 21 H 1.085811 2.159354 2.713595 2.861508 4.132480 6 7 8 9 10 6 C 0.000000 7 C 1.357690 0.000000 8 H 2.182452 1.081024 0.000000 9 H 1.079102 2.244330 2.751374 0.000000 10 H 3.184466 3.306792 4.340540 4.099281 0.000000 11 C 6.007064 5.002640 5.298075 7.069363 4.438887 12 C 6.436955 5.263040 5.318352 7.464456 5.356142 13 C 5.767739 4.505006 4.382071 6.729374 5.314374 14 C 4.391076 3.136501 3.092742 5.346958 4.286875 15 H 4.122325 2.860788 2.577708 4.953111 4.694752 16 H 6.486103 5.191008 4.895025 7.380908 6.297782 17 N 7.898141 6.702855 6.683140 8.918112 6.725952 18 O 8.465182 7.203827 7.031528 9.438815 7.609077 19 O 8.612640 7.492283 7.576104 9.658702 7.086447 20 H 6.857139 5.937638 6.287322 7.919493 4.967199 21 H 4.682352 4.057207 4.706797 5.722076 2.665066 11 12 13 14 15 11 C 0.000000 12 C 1.394447 0.000000 13 C 2.435060 1.394146 0.000000 14 C 2.796841 2.396719 1.389743 0.000000 15 H 3.882431 3.381062 2.142935 1.085694 0.000000 16 H 3.407040 2.145643 1.083017 2.164255 2.491440 17 N 2.468179 1.467521 2.468191 3.737843 4.608673 18 O 3.567342 2.313757 2.723384 4.111860 4.768504 19 O 2.722638 2.313457 3.567046 4.709325 5.667317 20 H 1.083027 2.145902 3.406955 3.879550 4.965136 21 H 2.143323 3.381278 3.881893 3.403809 4.303509 16 17 18 19 20 16 H 0.000000 17 N 2.664544 0.000000 18 O 2.400390 1.231770 0.000000 19 O 3.886443 1.231761 2.180700 0.000000 20 H 4.285214 2.664387 3.886357 2.399454 0.000000 21 H 4.964583 4.608861 5.667669 4.768272 2.492348 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7884406 0.2993589 0.2740872 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2080080463 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000377 -0.000065 -0.000151 Rot= 1.000000 -0.000031 0.000049 -0.000033 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) = -665.581689467 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432299 0.001231229 -0.000159569 2 6 -0.000588193 -0.002595587 0.000091421 3 6 0.000162016 0.002777473 0.000657565 4 6 -0.000046395 -0.001342014 -0.000592429 5 8 -0.000011000 -0.000003811 0.000047160 6 6 0.000006229 0.000010820 -0.000027347 7 6 -0.000017976 -0.000070325 -0.000006709 8 1 0.000015509 0.000022497 0.000037321 9 1 -0.000012703 -0.000008084 0.000013685 10 1 0.000037513 -0.000003845 0.000007469 11 6 -0.000019821 0.000000420 -0.000031386 12 6 0.000071754 -0.000044353 0.000045548 13 6 0.000037181 0.000036544 0.000019503 14 6 0.000039384 0.000012672 -0.000044675 15 1 -0.000031078 -0.000019864 0.000017117 16 1 -0.000002529 -0.000008953 0.000003517 17 7 -0.000051170 0.000003827 -0.000032879 18 8 0.000045151 -0.000020103 -0.000040871 19 8 -0.000062510 0.000022698 0.000019317 20 1 0.000011491 0.000011387 0.000007862 21 1 -0.000015151 -0.000012627 -0.000031621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777473 RMS 0.000551950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001276679 RMS 0.000193620 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 4 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.69D-06 DEPred=-1.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-03 DXNew= 1.2009D+00 2.7695D-02 Trust test= 1.00D+00 RLast= 9.23D-03 DXMaxT set to 7.14D-01 ITU= 1 1 0 Eigenvalues --- 0.00390 0.01007 0.01386 0.01530 0.01695 Eigenvalues --- 0.01755 0.01854 0.01940 0.02119 0.02175 Eigenvalues --- 0.02197 0.02321 0.02381 0.02466 0.04730 Eigenvalues --- 0.05204 0.11074 0.14125 0.15614 0.15956 Eigenvalues --- 0.15997 0.16006 0.16051 0.16095 0.21786 Eigenvalues --- 0.21937 0.22687 0.23099 0.23718 0.24524 Eigenvalues --- 0.24941 0.25050 0.28297 0.28741 0.34951 Eigenvalues --- 0.35310 0.35458 0.35686 0.35923 0.35962 Eigenvalues --- 0.36096 0.36217 0.37584 0.37968 0.40165 Eigenvalues --- 0.42033 0.43753 0.44942 0.45694 0.46479 Eigenvalues --- 0.49839 0.49985 0.51210 0.53205 0.89214 Eigenvalues --- 0.906101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.96366656D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16016 -0.16016 Iteration 1 RMS(Cart)= 0.00055282 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66065 -0.00004 -0.00007 -0.00007 -0.00014 2.66051 R2 2.62541 0.00002 0.00003 0.00005 0.00007 2.62548 R3 2.05189 0.00001 -0.00001 0.00002 0.00001 2.05190 R4 2.77448 -0.00003 0.00023 -0.00013 0.00010 2.77458 R5 2.65948 -0.00004 0.00007 -0.00012 -0.00005 2.65943 R6 2.58876 -0.00003 -0.00005 -0.00004 -0.00009 2.58867 R7 2.72770 0.00002 0.00002 0.00006 0.00008 2.72778 R8 2.56570 0.00004 0.00007 0.00006 0.00013 2.56583 R9 2.03985 0.00001 -0.00000 0.00002 0.00002 2.03986 R10 2.58036 -0.00001 -0.00009 -0.00000 -0.00009 2.58027 R11 2.56566 -0.00003 0.00001 -0.00006 -0.00005 2.56561 R12 2.03921 0.00001 0.00000 0.00002 0.00002 2.03923 R13 2.04284 0.00001 -0.00005 0.00003 -0.00002 2.04282 R14 2.63512 -0.00001 -0.00009 0.00001 -0.00008 2.63505 R15 2.04663 -0.00001 0.00001 -0.00004 -0.00002 2.04660 R16 2.63455 0.00001 -0.00000 0.00003 0.00003 2.63458 R17 2.77321 0.00009 0.00009 0.00022 0.00030 2.77352 R18 2.62623 -0.00004 0.00002 -0.00013 -0.00011 2.62612 R19 2.04661 0.00000 -0.00000 0.00000 0.00000 2.04661 R20 2.05166 0.00001 -0.00006 0.00005 -0.00001 2.05166 R21 2.32771 -0.00006 -0.00000 -0.00008 -0.00008 2.32763 R22 2.32769 -0.00002 -0.00002 -0.00003 -0.00004 2.32765 A1 2.11362 -0.00000 -0.00002 0.00000 -0.00001 2.11360 A2 2.08412 0.00004 0.00001 0.00021 0.00023 2.08435 A3 2.08529 -0.00003 0.00000 -0.00022 -0.00022 2.08508 A4 2.11020 -0.00003 -0.00009 -0.00010 -0.00019 2.11001 A5 2.06755 0.00003 0.00004 0.00007 0.00011 2.06766 A6 2.10528 0.00001 0.00006 0.00003 0.00008 2.10536 A7 2.21695 -0.00005 -0.00004 -0.00020 -0.00023 2.21671 A8 2.22919 0.00002 0.00006 0.00003 0.00010 2.22929 A9 1.83617 0.00005 -0.00002 0.00018 0.00016 1.83633 A10 1.93640 -0.00006 0.00002 -0.00021 -0.00019 1.93620 A11 2.32326 0.00006 0.00004 0.00032 0.00036 2.32362 A12 2.02293 -0.00001 -0.00005 -0.00011 -0.00017 2.02277 A13 1.86559 0.00003 -0.00003 0.00013 0.00010 1.86569 A14 1.92850 0.00001 0.00003 -0.00000 0.00003 1.92853 A15 2.01886 0.00002 -0.00003 0.00013 0.00010 2.01896 A16 2.33579 -0.00002 -0.00001 -0.00012 -0.00013 2.33565 A17 1.85801 -0.00002 -0.00001 -0.00009 -0.00010 1.85791 A18 2.21450 0.00005 -0.00004 0.00027 0.00023 2.21473 A19 2.21001 -0.00002 0.00006 -0.00015 -0.00008 2.20993 A20 2.07389 -0.00002 -0.00002 -0.00007 -0.00009 2.07380 A21 2.12347 0.00000 0.00004 -0.00003 0.00001 2.12347 A22 2.08572 0.00002 -0.00001 0.00010 0.00008 2.08580 A23 2.12355 -0.00000 0.00010 -0.00002 0.00007 2.12363 A24 2.07963 0.00005 -0.00010 0.00022 0.00012 2.07975 A25 2.08000 -0.00004 0.00000 -0.00020 -0.00020 2.07980 A26 2.07417 0.00001 -0.00008 0.00007 -0.00001 2.07416 A27 2.08575 -0.00000 -0.00003 -0.00000 -0.00004 2.08571 A28 2.12324 -0.00001 0.00011 -0.00006 0.00005 2.12329 A29 2.11341 -0.00001 -0.00001 -0.00005 -0.00006 2.11335 A30 2.08540 0.00003 0.00003 0.00017 0.00020 2.08560 A31 2.08418 -0.00002 -0.00002 -0.00010 -0.00012 2.08405 A32 2.05490 -0.00003 0.00001 -0.00016 -0.00014 2.05475 A33 2.05447 0.00009 -0.00013 0.00042 0.00029 2.05477 A34 2.17382 -0.00006 0.00011 -0.00026 -0.00015 2.17367 D1 -3.13851 0.00024 -0.00000 -0.00034 -0.00035 -3.13886 D2 0.02166 -0.00022 -0.00015 -0.00016 -0.00032 0.02134 D3 0.02198 0.00028 0.00007 -0.00016 -0.00009 0.02189 D4 -3.10104 -0.00018 -0.00008 0.00002 -0.00006 -3.10110 D5 -0.01583 0.00009 0.00019 -0.00019 -0.00000 -0.01583 D6 -3.14115 0.00006 0.00013 -0.00001 0.00012 -3.14103 D7 3.10685 0.00006 0.00011 -0.00037 -0.00026 3.10660 D8 -0.01847 0.00002 0.00006 -0.00019 -0.00014 -0.01860 D9 0.62832 -0.00128 -0.00000 0.00000 -0.00000 0.62832 D10 -2.56513 -0.00069 0.00030 0.00055 0.00085 -2.56428 D11 -2.53224 -0.00081 0.00015 -0.00019 -0.00003 -2.53228 D12 0.55749 -0.00022 0.00045 0.00037 0.00082 0.55831 D13 -0.01350 0.00021 -0.00001 0.00016 0.00015 -0.01335 D14 -3.13349 0.00017 0.00029 -0.00114 -0.00084 -3.13433 D15 -3.13658 -0.00024 -0.00016 0.00034 0.00018 -3.13639 D16 0.02662 -0.00029 0.00014 -0.00095 -0.00081 0.02581 D17 3.10949 0.00027 0.00032 0.00014 0.00046 3.10995 D18 0.00758 0.00029 0.00013 0.00030 0.00043 0.00801 D19 0.01040 -0.00021 0.00007 -0.00031 -0.00024 0.01016 D20 -3.09151 -0.00019 -0.00011 -0.00015 -0.00027 -3.09178 D21 -3.11247 -0.00027 -0.00026 -0.00021 -0.00047 -3.11294 D22 0.06616 -0.00032 -0.00067 -0.00087 -0.00154 0.06463 D23 -0.01378 0.00021 -0.00001 0.00024 0.00022 -0.01355 D24 -3.11833 0.00017 -0.00042 -0.00042 -0.00084 -3.11917 D25 -0.00303 0.00013 -0.00011 0.00026 0.00016 -0.00287 D26 3.10636 0.00012 0.00005 0.00015 0.00020 3.10656 D27 -0.00631 0.00002 0.00009 -0.00010 -0.00000 -0.00632 D28 3.12731 -0.00006 0.00004 0.00004 0.00008 3.12739 D29 0.01256 -0.00014 -0.00005 -0.00009 -0.00014 0.01242 D30 3.11724 -0.00010 0.00036 0.00057 0.00093 3.11817 D31 -3.11908 -0.00005 0.00002 -0.00027 -0.00025 -3.11933 D32 -0.01440 -0.00000 0.00042 0.00040 0.00082 -0.01358 D33 0.00158 0.00004 -0.00006 0.00057 0.00051 0.00209 D34 -3.13504 0.00000 -0.00017 0.00050 0.00032 -3.13471 D35 3.12726 0.00007 -0.00000 0.00039 0.00039 3.12765 D36 -0.00936 0.00003 -0.00012 0.00032 0.00021 -0.00915 D37 0.00634 -0.00004 -0.00010 -0.00057 -0.00067 0.00567 D38 3.14030 -0.00006 -0.00017 0.00047 0.00030 3.14060 D39 -3.14023 -0.00000 0.00001 -0.00050 -0.00049 -3.14072 D40 -0.00628 -0.00002 -0.00006 0.00054 0.00048 -0.00579 D41 3.13508 0.00002 -0.00009 0.00037 0.00029 3.13537 D42 -0.00721 0.00002 -0.00005 0.00040 0.00035 -0.00685 D43 -0.00166 -0.00002 -0.00020 0.00030 0.00011 -0.00155 D44 3.13924 -0.00002 -0.00016 0.00034 0.00017 3.13941 D45 -0.00017 -0.00009 0.00013 0.00020 0.00034 0.00017 D46 3.11983 -0.00004 -0.00017 0.00150 0.00133 3.12116 D47 -3.13395 -0.00007 0.00021 -0.00086 -0.00066 -3.13461 D48 -0.01395 -0.00002 -0.00009 0.00043 0.00034 -0.01361 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002332 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-2.008595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001491 0.016170 0.017547 2 6 0 0.057544 0.288413 1.397719 3 6 0 1.292310 0.066212 2.160431 4 6 0 2.576463 0.264101 1.726465 5 8 0 3.469132 -0.006193 2.713199 6 6 0 2.747191 -0.383199 3.809120 7 6 0 1.417466 -0.348878 3.537262 8 1 0 0.614629 -0.615810 4.210162 9 1 0 3.324903 -0.646231 4.681787 10 1 0 2.995134 0.611726 0.794219 11 6 0 -1.163685 0.227901 -0.708960 12 6 0 -2.294272 0.700405 -0.043467 13 6 0 -2.280709 0.965628 1.325166 14 6 0 -1.105184 0.757843 2.036637 15 1 0 -1.078833 0.979561 3.099119 16 1 0 -3.178930 1.332642 1.806236 17 7 0 -3.531678 0.918423 -0.802007 18 8 0 -4.516161 1.329865 -0.186651 19 8 0 -3.513391 0.677896 -2.009893 20 1 0 -1.217165 0.021155 -1.770712 21 1 0 0.878376 -0.382530 -0.483566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407883 0.000000 3 C 2.502133 1.468247 0.000000 4 C 3.100379 2.540397 1.369867 0.000000 5 O 4.392217 3.668271 2.247076 1.357778 0.000000 6 C 4.698340 3.674251 2.244288 2.187601 1.365421 7 C 3.811383 2.614034 1.443478 2.235621 2.237374 8 H 4.284082 3.006294 2.264024 3.285086 3.280353 9 H 5.765325 4.725917 3.316059 3.181634 2.075039 10 H 3.149572 3.016318 2.250273 1.079449 2.070986 11 C 1.389344 2.435808 3.780404 4.463329 5.764457 12 C 2.396337 2.788870 4.257104 5.200680 6.427699 13 C 2.796387 2.435429 3.777974 4.923952 5.994310 14 C 2.418994 1.407309 2.498331 3.727534 4.686774 15 H 3.404601 2.159583 2.708811 3.969540 4.669542 16 H 3.879122 3.425210 4.660610 5.854288 6.841914 17 N 3.737515 4.256551 5.724785 6.643094 7.888151 18 O 4.709211 4.951124 6.390927 7.423017 8.599946 19 O 4.111300 4.951272 6.392223 7.156669 8.457612 20 H 2.164028 3.425677 4.664051 5.165354 6.485953 21 H 1.085819 2.159436 2.713564 2.861096 4.131943 6 7 8 9 10 6 C 0.000000 7 C 1.357664 0.000000 8 H 2.182376 1.081016 0.000000 9 H 1.079112 2.244252 2.751170 0.000000 10 H 3.184491 3.306974 4.340774 4.099316 0.000000 11 C 6.006783 5.002541 5.298303 7.069065 4.438765 12 C 6.436845 5.263042 5.318598 7.464353 5.356061 13 C 5.767942 4.505308 4.382595 6.729627 5.314289 14 C 4.391409 3.136953 3.093363 5.347327 4.286905 15 H 4.123066 2.861508 2.578263 4.953879 4.695217 16 H 6.486491 5.191418 4.895551 7.381366 6.297853 17 N 7.898159 6.702935 6.683381 8.918118 6.726163 18 O 8.465049 7.203724 7.031545 9.438692 7.609032 19 O 8.612882 7.492566 7.576498 9.658890 7.087194 20 H 6.856687 5.937406 6.287452 7.918997 4.967001 21 H 4.681840 4.056946 4.706917 5.721529 2.664947 11 12 13 14 15 11 C 0.000000 12 C 1.394406 0.000000 13 C 2.435088 1.394160 0.000000 14 C 2.796884 2.396677 1.389685 0.000000 15 H 3.882481 3.380985 2.142805 1.085689 0.000000 16 H 3.407033 2.145633 1.083018 2.164232 2.491309 17 N 2.468374 1.467682 2.468201 3.737855 4.608576 18 O 3.567384 2.313766 2.723142 4.111567 4.768041 19 O 2.723241 2.313783 3.567199 4.709592 5.667458 20 H 1.083015 2.145907 3.406995 3.879581 4.965171 21 H 2.143231 3.381143 3.881863 3.403877 4.303671 16 17 18 19 20 16 H 0.000000 17 N 2.664383 0.000000 18 O 2.399957 1.231728 0.000000 19 O 3.886309 1.231738 2.180556 0.000000 20 H 4.285216 2.664667 3.886559 2.400244 0.000000 21 H 4.964548 4.608955 5.667582 4.768836 2.492187 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7884843 0.2993552 0.2740894 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2068255071 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000131 -0.000307 0.000032 Rot= 1.000000 0.000046 -0.000016 0.000007 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) = -665.581689635 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391660 0.001225501 -0.000243013 2 6 -0.000514526 -0.002587519 0.000147709 3 6 0.000075109 0.002734712 0.000624566 4 6 0.000023695 -0.001355032 -0.000496535 5 8 0.000029080 -0.000010811 0.000015909 6 6 0.000015209 0.000013092 -0.000013672 7 6 -0.000020116 0.000008491 -0.000032300 8 1 0.000001606 -0.000004929 0.000015991 9 1 -0.000005341 -0.000005034 0.000003292 10 1 0.000009943 -0.000002662 0.000008757 11 6 -0.000020568 -0.000005455 -0.000010314 12 6 0.000007662 0.000022626 -0.000006677 13 6 -0.000016687 -0.000031447 -0.000000005 14 6 0.000021897 -0.000026895 -0.000019211 15 1 0.000002479 0.000013869 0.000012661 16 1 0.000006460 0.000008439 0.000000310 17 7 -0.000022642 0.000001833 -0.000010944 18 8 0.000000006 0.000001707 0.000000839 19 8 0.000016909 -0.000000431 0.000012990 20 1 0.000004223 0.000004422 -0.000003837 21 1 -0.000006059 -0.000004477 -0.000006516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734712 RMS 0.000544282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272350 RMS 0.000191591 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 4 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.69D-07 DEPred=-2.01D-07 R= 8.40D-01 Trust test= 8.40D-01 RLast= 3.74D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00392 0.00984 0.01445 0.01561 0.01735 Eigenvalues --- 0.01831 0.01864 0.01928 0.02124 0.02154 Eigenvalues --- 0.02267 0.02314 0.02417 0.02477 0.04729 Eigenvalues --- 0.05200 0.11074 0.13281 0.15103 0.15949 Eigenvalues --- 0.15999 0.16020 0.16052 0.16087 0.21594 Eigenvalues --- 0.21905 0.22654 0.23388 0.23702 0.24494 Eigenvalues --- 0.25010 0.25078 0.28468 0.30356 0.34941 Eigenvalues --- 0.35313 0.35524 0.35710 0.35924 0.36021 Eigenvalues --- 0.36117 0.36227 0.37790 0.37872 0.40247 Eigenvalues --- 0.42019 0.43745 0.44888 0.45607 0.46236 Eigenvalues --- 0.49765 0.49912 0.51396 0.53539 0.88925 Eigenvalues --- 0.907031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.27398766D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74947 0.33462 -0.08409 Iteration 1 RMS(Cart)= 0.00028714 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66051 0.00001 -0.00000 0.00001 0.00000 2.66051 R2 2.62548 0.00002 -0.00000 0.00004 0.00003 2.62551 R3 2.05190 -0.00000 -0.00001 0.00001 0.00000 2.05190 R4 2.77458 -0.00003 0.00009 -0.00018 -0.00008 2.77450 R5 2.65943 -0.00002 0.00005 -0.00009 -0.00004 2.65939 R6 2.58867 0.00001 -0.00000 0.00002 0.00001 2.58869 R7 2.72778 -0.00002 -0.00001 -0.00002 -0.00003 2.72775 R8 2.56583 0.00002 0.00000 0.00004 0.00004 2.56587 R9 2.03986 -0.00000 -0.00001 -0.00000 -0.00001 2.03986 R10 2.58027 -0.00000 -0.00002 0.00001 -0.00001 2.58026 R11 2.56561 0.00002 0.00002 -0.00000 0.00001 2.56563 R12 2.03923 0.00000 -0.00000 0.00001 0.00000 2.03923 R13 2.04282 0.00001 -0.00002 0.00004 0.00002 2.04284 R14 2.63505 -0.00000 -0.00003 0.00002 -0.00001 2.63504 R15 2.04660 0.00000 0.00001 -0.00001 0.00001 2.04661 R16 2.63458 0.00000 -0.00001 0.00001 0.00000 2.63458 R17 2.77352 0.00000 -0.00003 0.00006 0.00003 2.77355 R18 2.62612 0.00001 0.00004 -0.00001 0.00002 2.62615 R19 2.04661 -0.00000 -0.00000 -0.00000 -0.00001 2.04660 R20 2.05166 0.00002 -0.00003 0.00006 0.00004 2.05169 R21 2.32763 0.00000 0.00002 -0.00002 -0.00000 2.32763 R22 2.32765 -0.00001 0.00000 -0.00001 -0.00001 2.32764 A1 2.11360 0.00000 -0.00001 0.00003 0.00002 2.11362 A2 2.08435 0.00001 -0.00005 0.00011 0.00006 2.08441 A3 2.08508 -0.00001 0.00006 -0.00014 -0.00008 2.08499 A4 2.11001 0.00001 0.00000 0.00001 0.00001 2.11002 A5 2.06766 0.00000 -0.00001 -0.00002 -0.00003 2.06763 A6 2.10536 -0.00000 0.00001 0.00001 0.00002 2.10538 A7 2.21671 0.00000 0.00004 -0.00006 -0.00002 2.21669 A8 2.22929 0.00001 0.00001 0.00001 0.00002 2.22931 A9 1.83633 0.00001 -0.00005 0.00005 0.00000 1.83634 A10 1.93620 -0.00000 0.00006 -0.00005 0.00001 1.93621 A11 2.32362 0.00001 -0.00007 0.00016 0.00009 2.32371 A12 2.02277 -0.00001 0.00001 -0.00011 -0.00010 2.02267 A13 1.86569 -0.00001 -0.00004 0.00000 -0.00004 1.86566 A14 1.92853 0.00001 0.00001 0.00003 0.00003 1.92857 A15 2.01896 0.00000 -0.00004 0.00007 0.00003 2.01899 A16 2.33565 -0.00001 0.00003 -0.00009 -0.00006 2.33559 A17 1.85791 -0.00001 0.00002 -0.00003 -0.00001 1.85790 A18 2.21473 0.00002 -0.00008 0.00019 0.00011 2.21484 A19 2.20993 -0.00001 0.00005 -0.00015 -0.00010 2.20983 A20 2.07380 -0.00000 0.00001 -0.00002 -0.00001 2.07379 A21 2.12347 -0.00000 0.00002 -0.00003 -0.00001 2.12346 A22 2.08580 0.00000 -0.00003 0.00005 0.00002 2.08582 A23 2.12363 -0.00000 0.00003 -0.00005 -0.00002 2.12361 A24 2.07975 -0.00001 -0.00008 0.00006 -0.00002 2.07973 A25 2.07980 0.00001 0.00005 -0.00001 0.00004 2.07984 A26 2.07416 0.00000 -0.00004 0.00005 0.00001 2.07417 A27 2.08571 0.00000 -0.00001 0.00002 0.00001 2.08572 A28 2.12329 -0.00000 0.00004 -0.00007 -0.00002 2.12327 A29 2.11335 0.00000 0.00001 0.00001 0.00002 2.11337 A30 2.08560 0.00000 -0.00003 0.00005 0.00002 2.08562 A31 2.08405 -0.00000 0.00002 -0.00006 -0.00004 2.08401 A32 2.05475 0.00001 0.00004 -0.00001 0.00004 2.05479 A33 2.05477 -0.00003 -0.00014 0.00008 -0.00006 2.05471 A34 2.17367 0.00001 0.00010 -0.00008 0.00002 2.17369 D1 -3.13886 0.00025 0.00008 0.00027 0.00035 -3.13851 D2 0.02134 -0.00021 -0.00000 0.00035 0.00035 0.02169 D3 0.02189 0.00028 0.00006 0.00018 0.00024 0.02213 D4 -3.10110 -0.00018 -0.00003 0.00026 0.00023 -3.10086 D5 -0.01583 0.00009 0.00010 -0.00024 -0.00014 -0.01597 D6 -3.14103 0.00005 0.00004 -0.00036 -0.00032 -3.14136 D7 3.10660 0.00006 0.00012 -0.00015 -0.00003 3.10657 D8 -0.01860 0.00003 0.00006 -0.00027 -0.00021 -0.01881 D9 0.62832 -0.00127 0.00000 0.00000 -0.00000 0.62832 D10 -2.56428 -0.00070 -0.00006 0.00002 -0.00003 -2.56431 D11 -2.53228 -0.00080 0.00009 -0.00009 0.00000 -2.53228 D12 0.55831 -0.00023 0.00003 -0.00006 -0.00003 0.55828 D13 -0.01335 0.00021 -0.00004 -0.00014 -0.00018 -0.01353 D14 -3.13433 0.00019 0.00036 -0.00018 0.00019 -3.13414 D15 -3.13639 -0.00025 -0.00013 -0.00005 -0.00018 -3.13657 D16 0.02581 -0.00027 0.00028 -0.00009 0.00019 0.02600 D17 3.10995 0.00027 0.00005 0.00002 0.00007 3.11003 D18 0.00801 0.00028 -0.00004 -0.00001 -0.00005 0.00796 D19 0.01016 -0.00020 0.00010 0.00000 0.00010 0.01026 D20 -3.09178 -0.00019 0.00001 -0.00003 -0.00002 -3.09180 D21 -3.11294 -0.00027 -0.00002 -0.00000 -0.00002 -3.11296 D22 0.06463 -0.00030 0.00003 -0.00011 -0.00007 0.06455 D23 -0.01355 0.00020 -0.00006 0.00002 -0.00005 -0.01360 D24 -3.11917 0.00018 -0.00001 -0.00009 -0.00010 -3.11927 D25 -0.00287 0.00012 -0.00009 -0.00002 -0.00011 -0.00298 D26 3.10656 0.00011 -0.00002 0.00001 -0.00001 3.10655 D27 -0.00632 0.00002 0.00005 0.00003 0.00008 -0.00624 D28 3.12739 -0.00006 0.00000 0.00005 0.00005 3.12744 D29 0.01242 -0.00014 0.00001 -0.00003 -0.00002 0.01240 D30 3.11817 -0.00011 -0.00005 0.00009 0.00004 3.11821 D31 -3.11933 -0.00004 0.00007 -0.00006 0.00002 -3.11931 D32 -0.01358 -0.00001 0.00002 0.00006 0.00007 -0.01350 D33 0.00209 0.00003 -0.00016 -0.00008 -0.00024 0.00184 D34 -3.13471 -0.00001 -0.00017 0.00003 -0.00015 -3.13486 D35 3.12765 0.00006 -0.00010 0.00003 -0.00006 3.12758 D36 -0.00915 0.00003 -0.00011 0.00014 0.00003 -0.00912 D37 0.00567 -0.00002 0.00012 0.00029 0.00041 0.00607 D38 3.14060 -0.00007 -0.00016 0.00001 -0.00015 3.14044 D39 -3.14072 0.00001 0.00013 0.00018 0.00031 -3.14041 D40 -0.00579 -0.00003 -0.00015 -0.00010 -0.00025 -0.00604 D41 3.13537 0.00002 -0.00012 -0.00011 -0.00023 3.13514 D42 -0.00685 0.00002 -0.00012 -0.00017 -0.00029 -0.00714 D43 -0.00155 -0.00002 -0.00013 -0.00001 -0.00014 -0.00169 D44 3.13941 -0.00002 -0.00013 -0.00006 -0.00019 3.13922 D45 0.00017 -0.00010 -0.00001 -0.00017 -0.00019 -0.00002 D46 3.12116 -0.00007 -0.00042 -0.00013 -0.00055 3.12061 D47 -3.13461 -0.00005 0.00027 0.00011 0.00038 -3.13423 D48 -0.01361 -0.00003 -0.00013 0.00015 0.00002 -0.01360 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-3.113250D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4682 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4073 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3699 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3578 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0794 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3654 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3577 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0791 -DE/DX = 0.0 ! ! R13 R(7,8) 1.081 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3942 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4677 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3897 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2317 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2317 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.1006 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.4243 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.4661 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8949 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.4682 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.6282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.0083 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7287 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.2142 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.9363 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.1336 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.8959 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8964 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4967 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6781 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8231 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.4504 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.8946 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.6197 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.8198 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6661 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5076 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.6748 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.1609 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.1638 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.8407 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5025 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.6557 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.0861 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.496 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.4075 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7287 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7294 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5419 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -179.8432 -DE/DX = 0.0003 ! ! D2 D(11,1,2,14) 1.2226 -DE/DX = -0.0002 ! ! D3 D(21,1,2,3) 1.2543 -DE/DX = 0.0003 ! ! D4 D(21,1,2,14) -177.6798 -DE/DX = -0.0002 ! ! D5 D(2,1,11,12) -0.907 -DE/DX = 0.0001 ! ! D6 D(2,1,11,20) -179.9679 -DE/DX = 0.0001 ! ! D7 D(21,1,11,12) 177.995 -DE/DX = 0.0001 ! ! D8 D(21,1,11,20) -1.0659 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 36.0 -DE/DX = -0.0013 ! ! D10 D(1,2,3,7) -146.9225 -DE/DX = -0.0007 ! ! D11 D(14,2,3,4) -145.0888 -DE/DX = -0.0008 ! ! D12 D(14,2,3,7) 31.9886 -DE/DX = -0.0002 ! ! D13 D(1,2,14,13) -0.7651 -DE/DX = 0.0002 ! ! D14 D(1,2,14,15) -179.5839 -DE/DX = 0.0002 ! ! D15 D(3,2,14,13) -179.7021 -DE/DX = -0.0002 ! ! D16 D(3,2,14,15) 1.4791 -DE/DX = -0.0003 ! ! D17 D(2,3,4,5) 178.1871 -DE/DX = 0.0003 ! ! D18 D(2,3,4,10) 0.4588 -DE/DX = 0.0003 ! ! D19 D(7,3,4,5) 0.5822 -DE/DX = -0.0002 ! ! D20 D(7,3,4,10) -177.1461 -DE/DX = -0.0002 ! ! D21 D(2,3,7,6) -178.3583 -DE/DX = -0.0003 ! ! D22 D(2,3,7,8) 3.7028 -DE/DX = -0.0003 ! ! D23 D(4,3,7,6) -0.7765 -DE/DX = 0.0002 ! ! D24 D(4,3,7,8) -178.7154 -DE/DX = 0.0002 ! ! D25 D(3,4,5,6) -0.1645 -DE/DX = 0.0001 ! ! D26 D(10,4,5,6) 177.9928 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.362 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.1863 -DE/DX = -0.0001 ! ! D29 D(5,6,7,3) 0.7115 -DE/DX = -0.0001 ! ! D30 D(5,6,7,8) 178.6578 -DE/DX = -0.0001 ! ! D31 D(9,6,7,3) -178.7242 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.7779 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.1195 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) -179.6058 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.2011 -DE/DX = 0.0001 ! ! D36 D(20,11,12,17) -0.5242 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.3247 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.9429 -DE/DX = -0.0001 ! ! D39 D(17,12,13,14) -179.95 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.3318 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.6434 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.3927 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.0889 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.875 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.0097 -DE/DX = -0.0001 ! ! D46 D(12,13,14,15) 178.8295 -DE/DX = -0.0001 ! ! D47 D(16,13,14,2) -179.5999 -DE/DX = -0.0001 ! ! D48 D(16,13,14,15) -0.78 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02883663 RMS(Int)= 0.01559032 Iteration 2 RMS(Cart)= 0.00159717 RMS(Int)= 0.01557349 Iteration 3 RMS(Cart)= 0.00001469 RMS(Int)= 0.01557349 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01557349 Iteration 1 RMS(Cart)= 0.01744129 RMS(Int)= 0.00895471 Iteration 2 RMS(Cart)= 0.01005952 RMS(Int)= 0.00998859 Iteration 3 RMS(Cart)= 0.00579288 RMS(Int)= 0.01134793 Iteration 4 RMS(Cart)= 0.00333312 RMS(Int)= 0.01230093 Iteration 5 RMS(Cart)= 0.00191691 RMS(Int)= 0.01289207 Iteration 6 RMS(Cart)= 0.00110213 RMS(Int)= 0.01324408 Iteration 7 RMS(Cart)= 0.00063358 RMS(Int)= 0.01345010 Iteration 8 RMS(Cart)= 0.00036419 RMS(Int)= 0.01356967 Iteration 9 RMS(Cart)= 0.00020933 RMS(Int)= 0.01363877 Iteration 10 RMS(Cart)= 0.00012032 RMS(Int)= 0.01367860 Iteration 11 RMS(Cart)= 0.00006915 RMS(Int)= 0.01370154 Iteration 12 RMS(Cart)= 0.00003975 RMS(Int)= 0.01371473 Iteration 13 RMS(Cart)= 0.00002284 RMS(Int)= 0.01372232 Iteration 14 RMS(Cart)= 0.00001313 RMS(Int)= 0.01372668 Iteration 15 RMS(Cart)= 0.00000755 RMS(Int)= 0.01372919 Iteration 16 RMS(Cart)= 0.00000434 RMS(Int)= 0.01373063 Iteration 17 RMS(Cart)= 0.00000249 RMS(Int)= 0.01373146 Iteration 18 RMS(Cart)= 0.00000143 RMS(Int)= 0.01373193 Iteration 19 RMS(Cart)= 0.00000082 RMS(Int)= 0.01373221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011655 -0.024563 0.012677 2 6 0 0.077651 0.316619 1.376292 3 6 0 1.303541 0.053501 2.140322 4 6 0 2.587622 0.356070 1.767269 5 8 0 3.466495 0.056372 2.757648 6 6 0 2.734271 -0.422829 3.805267 7 6 0 1.411558 -0.420892 3.500168 8 1 0 0.602622 -0.749852 4.137732 9 1 0 3.299469 -0.711285 4.678139 10 1 0 3.013302 0.799278 0.879259 11 6 0 -1.183341 0.180836 -0.705209 12 6 0 -2.294841 0.700084 -0.043064 13 6 0 -2.257364 1.011144 1.315107 14 6 0 -1.075096 0.808900 2.016942 15 1 0 -1.033566 1.057703 3.072983 16 1 0 -3.144060 1.404369 1.796913 17 7 0 -3.539629 0.910945 -0.791530 18 8 0 -4.508143 1.361096 -0.177810 19 8 0 -3.542996 0.626144 -1.989976 20 1 0 -1.257821 -0.070434 -1.756148 21 1 0 0.846613 -0.468106 -0.483168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408483 0.000000 3 C 2.502540 1.468258 0.000000 4 C 3.159068 2.540546 1.370977 0.000000 5 O 4.431584 3.668806 2.249326 1.357603 0.000000 6 C 4.699198 3.674825 2.246313 2.186693 1.365024 7 C 3.787506 2.614208 1.444264 2.233771 2.236489 8 H 4.233138 3.006412 2.264136 3.283654 3.279695 9 H 5.762088 4.726403 3.318002 3.181059 2.074965 10 H 3.252697 3.016297 2.251609 1.079906 2.070177 11 C 1.389387 2.437454 3.781249 4.512650 5.798952 12 C 2.396071 2.791117 4.258356 5.218630 6.438271 13 C 2.795035 2.436884 3.778638 4.909935 5.979554 14 C 2.417156 1.407692 2.498752 3.699039 4.662723 15 H 3.403097 2.159345 2.709308 3.912822 4.620892 16 H 3.877797 3.426302 4.660894 5.826834 6.814657 17 N 3.737449 4.258802 5.726017 6.663223 7.900173 18 O 4.709006 4.953350 6.392121 7.425853 8.597329 19 O 4.111497 4.953448 6.393450 7.195436 8.485136 20 H 2.164204 3.427167 4.664592 5.232954 6.535258 21 H 1.085918 2.159788 2.713587 2.962237 4.200208 6 7 8 9 10 6 C 0.000000 7 C 1.357446 0.000000 8 H 2.182064 1.081240 0.000000 9 H 1.079148 2.244136 2.750728 0.000000 10 H 3.183225 3.305081 4.339219 4.098192 0.000000 11 C 6.004706 4.978029 5.244991 7.062004 4.528224 12 C 6.431373 5.248664 5.289297 7.455067 5.388590 13 C 5.759653 4.504022 4.387237 6.719757 5.292898 14 C 4.384808 3.145758 3.121250 5.341324 4.243749 15 H 4.113978 2.889180 2.660462 4.947831 4.610460 16 H 6.475100 5.194836 4.915052 7.368617 6.254705 17 N 7.891218 6.686308 6.649370 8.906299 6.763498 18 O 8.455759 7.193460 7.014267 9.425169 7.616112 19 O 8.607512 7.468974 7.525179 9.647372 7.158737 20 H 6.854949 5.905698 6.217772 7.910728 5.093551 21 H 4.685721 4.023476 4.635907 5.719679 2.856048 11 12 13 14 15 11 C 0.000000 12 C 1.394090 0.000000 13 C 2.434053 1.393841 0.000000 14 C 2.795762 2.396507 1.389688 0.000000 15 H 3.881503 3.380600 2.142423 1.085749 0.000000 16 H 3.406181 2.145392 1.083048 2.164165 2.490526 17 N 2.468320 1.467706 2.468231 3.737894 4.608292 18 O 3.567278 2.313828 2.723467 4.111894 4.767850 19 O 2.723398 2.313833 3.567162 4.709493 5.667189 20 H 1.083124 2.145639 3.406099 3.878508 4.964221 21 H 2.142695 3.380398 3.880289 3.402096 4.302252 16 17 18 19 20 16 H 0.000000 17 N 2.664579 0.000000 18 O 2.400443 1.231791 0.000000 19 O 3.886555 1.231826 2.180736 0.000000 20 H 4.284529 2.664628 3.886518 2.400400 0.000000 21 H 4.962903 4.608252 5.666801 4.768282 2.491438 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7905147 0.2981939 0.2747309 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.9558990879 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.18D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.002092 -0.003784 0.006534 Rot= 0.999997 0.002244 -0.000508 0.000076 Ang= 0.26 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) = -665.580468807 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002180246 0.003309765 -0.000481598 2 6 -0.004700017 -0.010360646 -0.000250669 3 6 0.003136625 0.010821395 0.004048583 4 6 -0.000534647 -0.003826876 -0.002516001 5 8 -0.000029840 0.000267389 0.000144897 6 6 0.000134352 0.001189482 0.000477306 7 6 -0.000922802 -0.002385224 -0.000840710 8 1 -0.000006380 -0.000542865 -0.000344618 9 1 -0.000037899 -0.000139620 -0.000048089 10 1 -0.000284158 -0.000725728 -0.000228409 11 6 -0.000467472 0.000104608 -0.000327041 12 6 0.000342532 -0.000079591 -0.000077945 13 6 -0.000140174 0.000104573 0.000088965 14 6 0.000982259 0.001883297 0.000103364 15 1 0.000159992 0.000096648 0.000053328 16 1 0.000021121 -0.000048238 0.000044197 17 7 -0.000313167 0.000043705 -0.000237919 18 8 0.000168341 -0.000073055 -0.000086606 19 8 0.000014711 0.000065265 0.000255408 20 1 0.000018811 -0.000072818 0.000078504 21 1 0.000277568 0.000368534 0.000145054 ------------------------------------------------------------------- Cartesian Forces: Max 0.010821395 RMS 0.002273763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003678304 RMS 0.000698362 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 5 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00392 0.00993 0.01448 0.01565 0.01736 Eigenvalues --- 0.01832 0.01865 0.01929 0.02128 0.02156 Eigenvalues --- 0.02268 0.02319 0.02416 0.02478 0.04733 Eigenvalues --- 0.05200 0.11074 0.13276 0.15102 0.15947 Eigenvalues --- 0.15998 0.16021 0.16050 0.16086 0.21556 Eigenvalues --- 0.21892 0.22625 0.23379 0.23683 0.24294 Eigenvalues --- 0.24875 0.25064 0.28467 0.30352 0.34939 Eigenvalues --- 0.35313 0.35524 0.35710 0.35924 0.36020 Eigenvalues --- 0.36117 0.36226 0.37788 0.37868 0.40247 Eigenvalues --- 0.42015 0.43736 0.44873 0.45608 0.46229 Eigenvalues --- 0.49760 0.49910 0.51396 0.53537 0.88925 Eigenvalues --- 0.907031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.56855061D-04 EMin= 3.92154103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03281119 RMS(Int)= 0.00051263 Iteration 2 RMS(Cart)= 0.00103821 RMS(Int)= 0.00009961 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00009960 Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000849 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000920 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000965 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66165 -0.00072 0.00000 -0.00297 -0.00293 2.65871 R2 2.62556 0.00037 0.00000 0.00206 0.00206 2.62763 R3 2.05209 0.00000 0.00000 -0.00022 -0.00022 2.05187 R4 2.77460 0.00074 0.00000 0.00401 0.00401 2.77862 R5 2.66015 -0.00036 0.00000 -0.00160 -0.00156 2.65859 R6 2.59077 -0.00129 0.00000 -0.00396 -0.00392 2.58685 R7 2.72926 -0.00051 0.00000 -0.00255 -0.00252 2.72674 R8 2.56550 0.00020 0.00000 0.00219 0.00218 2.56768 R9 2.04073 -0.00022 0.00000 -0.00079 -0.00079 2.03993 R10 2.57952 0.00039 0.00000 -0.00025 -0.00029 2.57923 R11 2.56520 0.00026 0.00000 0.00148 0.00146 2.56666 R12 2.03929 -0.00002 0.00000 0.00006 0.00006 2.03936 R13 2.04325 -0.00003 0.00000 0.00005 0.00005 2.04330 R14 2.63445 0.00012 0.00000 -0.00057 -0.00061 2.63384 R15 2.04681 -0.00006 0.00000 -0.00014 -0.00014 2.04667 R16 2.63398 0.00040 0.00000 0.00111 0.00107 2.63505 R17 2.77356 0.00015 0.00000 0.00243 0.00243 2.77599 R18 2.62613 0.00007 0.00000 0.00038 0.00038 2.62651 R19 2.04666 -0.00002 0.00000 -0.00011 -0.00011 2.04656 R20 2.05177 0.00008 0.00000 0.00054 0.00054 2.05231 R21 2.32775 -0.00020 0.00000 -0.00060 -0.00060 2.32714 R22 2.32781 -0.00026 0.00000 -0.00077 -0.00077 2.32704 A1 2.11518 -0.00036 0.00000 -0.00270 -0.00264 2.11254 A2 2.08391 -0.00012 0.00000 -0.00110 -0.00113 2.08278 A3 2.08400 0.00048 0.00000 0.00382 0.00378 2.08779 A4 2.10984 -0.00062 0.00000 -0.00062 -0.00110 2.10874 A5 2.06394 0.00097 0.00000 0.00641 0.00610 2.07004 A6 2.10547 -0.00017 0.00000 -0.00130 -0.00179 2.10369 A7 2.21538 -0.00056 0.00000 -0.00041 -0.00078 2.21459 A8 2.22844 -0.00035 0.00000 -0.00014 -0.00052 2.22793 A9 1.83241 0.00114 0.00000 0.00590 0.00562 1.83803 A10 1.93812 -0.00042 0.00000 -0.00285 -0.00283 1.93528 A11 2.32338 -0.00010 0.00000 -0.00015 -0.00016 2.32322 A12 2.02116 0.00052 0.00000 0.00315 0.00314 2.02430 A13 1.86514 0.00001 0.00000 0.00040 0.00033 1.86547 A14 1.92804 -0.00006 0.00000 0.00106 0.00097 1.92901 A15 2.01935 0.00008 0.00000 0.00012 0.00010 2.01946 A16 2.33578 -0.00002 0.00000 -0.00109 -0.00111 2.33467 A17 1.85977 -0.00059 0.00000 -0.00301 -0.00301 1.85675 A18 2.21326 0.00016 0.00000 -0.00075 -0.00077 2.21250 A19 2.20936 0.00044 0.00000 0.00402 0.00401 2.21338 A20 2.07375 -0.00019 0.00000 -0.00114 -0.00116 2.07259 A21 2.12355 0.00005 0.00000 0.00052 0.00052 2.12407 A22 2.08568 0.00015 0.00000 0.00073 0.00073 2.08641 A23 2.12292 0.00019 0.00000 0.00247 0.00241 2.12533 A24 2.08002 -0.00007 0.00000 -0.00129 -0.00126 2.07876 A25 2.08019 -0.00012 0.00000 -0.00113 -0.00111 2.07908 A26 2.07431 -0.00011 0.00000 -0.00085 -0.00087 2.07344 A27 2.08574 0.00010 0.00000 0.00007 0.00007 2.08581 A28 2.12313 0.00001 0.00000 0.00077 0.00077 2.12391 A29 2.11498 -0.00045 0.00000 -0.00300 -0.00293 2.11204 A30 2.08457 0.00010 0.00000 -0.00062 -0.00065 2.08392 A31 2.08335 0.00035 0.00000 0.00371 0.00367 2.08702 A32 2.05474 -0.00002 0.00000 0.00002 0.00002 2.05475 A33 2.05470 -0.00001 0.00000 -0.00057 -0.00057 2.05413 A34 2.17375 0.00002 0.00000 0.00056 0.00056 2.17431 D1 3.10397 0.00111 0.00000 0.02888 0.02895 3.13292 D2 0.05692 -0.00106 0.00000 -0.02500 -0.02506 0.03186 D3 -0.02354 0.00112 0.00000 0.02749 0.02755 0.00401 D4 -3.07058 -0.00105 0.00000 -0.02639 -0.02646 -3.09705 D5 -0.03134 0.00048 0.00000 0.01105 0.01103 -0.02031 D6 3.13191 0.00031 0.00000 0.00550 0.00548 3.13739 D7 3.09617 0.00047 0.00000 0.01240 0.01239 3.10856 D8 -0.02377 0.00030 0.00000 0.00685 0.00685 -0.01692 D9 0.83775 -0.00368 0.00000 0.00000 0.00001 0.83776 D10 -2.44958 -0.00114 0.00000 0.05621 0.05620 -2.39338 D11 -2.40064 -0.00140 0.00000 0.05558 0.05549 -2.34515 D12 0.59521 0.00114 0.00000 0.11179 0.11168 0.70690 D13 -0.04873 0.00105 0.00000 0.02559 0.02566 -0.02307 D14 3.11880 0.00092 0.00000 0.02129 0.02136 3.14017 D15 -3.09602 -0.00109 0.00000 -0.02819 -0.02823 -3.12425 D16 0.07151 -0.00122 0.00000 -0.03249 -0.03253 0.03898 D17 3.06600 0.00052 0.00000 0.01989 0.01994 3.08594 D18 -0.03826 0.00073 0.00000 0.01434 0.01439 -0.02387 D19 0.04367 -0.00148 0.00000 -0.02579 -0.02585 0.01782 D20 -3.06059 -0.00127 0.00000 -0.03135 -0.03140 -3.09199 D21 -3.06847 -0.00042 0.00000 -0.01898 -0.01903 -3.08750 D22 0.11369 -0.00082 0.00000 -0.02557 -0.02560 0.08809 D23 -0.04734 0.00159 0.00000 0.02715 0.02720 -0.02014 D24 3.13482 0.00118 0.00000 0.02056 0.02063 -3.12774 D25 -0.02326 0.00082 0.00000 0.01464 0.01462 -0.00864 D26 3.08807 0.00064 0.00000 0.01909 0.01908 3.10715 D27 -0.00895 0.00027 0.00000 0.00392 0.00393 -0.00503 D28 3.13789 -0.00046 0.00000 -0.01046 -0.01045 3.12744 D29 0.03535 -0.00120 0.00000 -0.01963 -0.01961 0.01575 D30 3.13650 -0.00080 0.00000 -0.01321 -0.01318 3.12332 D31 -3.11280 -0.00028 0.00000 -0.00166 -0.00166 -3.11446 D32 -0.01165 0.00012 0.00000 0.00476 0.00477 -0.00689 D33 -0.00379 0.00017 0.00000 0.00330 0.00330 -0.00049 D34 -3.13379 -0.00004 0.00000 -0.00167 -0.00167 -3.13546 D35 3.11663 0.00034 0.00000 0.00873 0.00872 3.12534 D36 -0.01337 0.00013 0.00000 0.00376 0.00375 -0.00962 D37 0.01173 -0.00018 0.00000 -0.00272 -0.00271 0.00902 D38 -3.13180 -0.00033 0.00000 -0.00908 -0.00906 -3.14085 D39 -3.14146 0.00003 0.00000 0.00226 0.00226 -3.13920 D40 -0.00180 -0.00011 0.00000 -0.00410 -0.00409 -0.00589 D41 3.13186 0.00011 0.00000 0.00179 0.00178 3.13365 D42 -0.01041 0.00010 0.00000 0.00165 0.00164 -0.00877 D43 0.00158 -0.00010 0.00000 -0.00308 -0.00307 -0.00150 D44 -3.14070 -0.00011 0.00000 -0.00322 -0.00321 3.13927 D45 0.01529 -0.00046 0.00000 -0.01222 -0.01219 0.00310 D46 3.13096 -0.00034 0.00000 -0.00798 -0.00795 3.12301 D47 -3.12433 -0.00032 0.00000 -0.00572 -0.00570 -3.13003 D48 -0.00866 -0.00019 0.00000 -0.00148 -0.00146 -0.01012 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.168665 0.001800 NO RMS Displacement 0.033034 0.001200 NO Predicted change in Energy=-2.880071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018238 -0.050319 0.028528 2 6 0 0.063357 0.297692 1.389295 3 6 0 1.297872 0.065588 2.153573 4 6 0 2.571718 0.396693 1.777308 5 8 0 3.460540 0.096690 2.760269 6 6 0 2.743646 -0.428648 3.796105 7 6 0 1.420468 -0.461176 3.491308 8 1 0 0.621235 -0.839106 4.113831 9 1 0 3.319023 -0.732184 4.657173 10 1 0 2.983337 0.856823 0.891791 11 6 0 -1.186712 0.157726 -0.695917 12 6 0 -2.293149 0.698063 -0.042905 13 6 0 -2.256232 1.031997 1.310423 14 6 0 -1.077850 0.827716 2.018574 15 1 0 -1.029666 1.099515 3.068945 16 1 0 -3.137874 1.449103 1.781169 17 7 0 -3.534027 0.913862 -0.798936 18 8 0 -4.498476 1.384565 -0.194949 19 8 0 -3.536590 0.612121 -1.992811 20 1 0 -1.260095 -0.102576 -1.744657 21 1 0 0.842345 -0.499044 -0.458306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406931 0.000000 3 C 2.502278 1.470382 0.000000 4 C 3.156885 2.540124 1.368901 0.000000 5 O 4.425597 3.668899 2.246370 1.358756 0.000000 6 C 4.686765 3.674813 2.243310 2.187759 1.364871 7 C 3.772203 2.614591 1.442929 2.235869 2.237750 8 H 4.209610 3.004436 2.262503 3.284954 3.281691 9 H 5.746877 4.726419 3.315042 3.182208 2.074922 10 H 3.252319 3.014369 2.249209 1.079486 2.072857 11 C 1.390480 2.435235 3.781698 4.505524 5.791882 12 C 2.395913 2.786505 4.256756 5.202973 6.428403 13 C 2.797013 2.434321 3.778426 4.891901 5.971460 14 C 2.419505 1.406865 2.498623 3.682844 4.656339 15 H 3.404297 2.158435 2.706352 3.890019 4.611169 16 H 3.879710 3.424499 4.661399 5.805775 6.806374 17 N 3.738331 4.255489 5.725742 6.647151 7.890480 18 O 4.709710 4.949893 6.391628 7.406304 8.587076 19 O 4.111380 4.949457 6.392435 7.181339 8.474506 20 H 2.165439 3.425404 4.665584 5.228413 6.528281 21 H 1.085801 2.157600 2.710761 2.964970 4.191547 6 7 8 9 10 6 C 0.000000 7 C 1.358220 0.000000 8 H 2.184961 1.081268 0.000000 9 H 1.079181 2.244371 2.754036 0.000000 10 H 3.185110 3.307139 4.340190 4.100699 0.000000 11 C 5.997483 4.971245 5.234122 7.053308 4.516509 12 C 6.432478 5.255991 5.304241 7.458741 5.360985 13 C 5.771558 4.528128 4.431698 6.737696 5.259185 14 C 4.397942 3.173606 3.171008 5.359849 4.214704 15 H 4.135447 2.935523 2.752365 4.978823 4.571990 16 H 6.494474 5.229935 4.980775 7.397360 6.213776 17 N 7.894676 6.696561 6.668911 8.913074 6.733338 18 O 8.465494 7.213123 7.051365 9.441240 7.578723 19 O 8.604424 7.469936 7.528921 9.645148 7.133740 20 H 6.843706 5.893160 6.197077 7.896085 5.087044 21 H 4.660463 3.991880 4.590095 5.688270 2.871408 11 12 13 14 15 11 C 0.000000 12 C 1.393770 0.000000 13 C 2.435903 1.394407 0.000000 14 C 2.798071 2.396551 1.389890 0.000000 15 H 3.884046 3.382479 2.145093 1.086036 0.000000 16 H 3.407440 2.145895 1.082992 2.164759 2.495020 17 N 2.468247 1.468990 2.469030 3.738795 4.611593 18 O 3.567056 2.314707 2.723620 4.112232 4.771468 19 O 2.722193 2.314231 3.567487 4.709893 5.669532 20 H 1.083050 2.145736 3.407794 3.880794 4.966778 21 H 2.145897 3.381855 3.882482 3.403288 4.301315 16 17 18 19 20 16 H 0.000000 17 N 2.664650 0.000000 18 O 2.400093 1.231472 0.000000 19 O 3.886185 1.231419 2.180413 0.000000 20 H 4.285465 2.664264 3.885910 2.398917 0.000000 21 H 4.965145 4.611395 5.669365 4.771212 2.496425 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7877497 0.2980143 0.2753593 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.0014747528 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001075 0.000573 0.003185 Rot= 0.999999 0.001055 0.000440 0.000020 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.580757457 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736971 0.002328238 -0.000722040 2 6 -0.001432814 -0.005181419 0.000066394 3 6 0.000339500 0.005348099 0.001654104 4 6 0.000281949 -0.002627580 -0.001057388 5 8 -0.000082390 0.000009753 -0.000021616 6 6 0.000024708 -0.000148338 0.000118689 7 6 -0.000012734 -0.000002188 -0.000025388 8 1 0.000074487 -0.000001670 -0.000069502 9 1 0.000030122 0.000047420 -0.000013333 10 1 -0.000055780 -0.000007444 -0.000040829 11 6 0.000200097 0.000017944 0.000059785 12 6 -0.000230068 -0.000039287 0.000059624 13 6 0.000019656 0.000172138 -0.000157614 14 6 0.000037129 0.000212964 0.000128469 15 1 -0.000044380 -0.000095154 -0.000112913 16 1 -0.000032611 -0.000046292 0.000029128 17 7 0.000238388 -0.000026512 0.000148882 18 8 -0.000026986 0.000005946 0.000015601 19 8 -0.000098411 -0.000002321 -0.000118902 20 1 -0.000012224 -0.000036660 0.000040702 21 1 0.000045394 0.000072360 0.000018147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005348099 RMS 0.001093788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504112 RMS 0.000382261 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 5 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-04 DEPred=-2.88D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.2009D+00 5.3178D-01 Trust test= 1.00D+00 RLast= 1.77D-01 DXMaxT set to 7.14D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00988 0.01464 0.01562 0.01725 Eigenvalues --- 0.01793 0.01843 0.01938 0.02125 0.02150 Eigenvalues --- 0.02265 0.02309 0.02440 0.02477 0.04748 Eigenvalues --- 0.05203 0.11074 0.13271 0.15111 0.15948 Eigenvalues --- 0.15998 0.16022 0.16055 0.16088 0.21698 Eigenvalues --- 0.21907 0.22647 0.23382 0.23738 0.24443 Eigenvalues --- 0.24975 0.25072 0.28468 0.30324 0.34941 Eigenvalues --- 0.35312 0.35527 0.35706 0.35924 0.36023 Eigenvalues --- 0.36119 0.36228 0.37737 0.37897 0.40248 Eigenvalues --- 0.42018 0.43763 0.44835 0.45625 0.46225 Eigenvalues --- 0.49767 0.49910 0.51400 0.53534 0.88939 Eigenvalues --- 0.907031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.08253324D-06 EMin= 3.92205047D-03 Quartic linear search produced a step of 0.04270. Iteration 1 RMS(Cart)= 0.00284609 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65871 -0.00006 -0.00013 0.00008 -0.00004 2.65867 R2 2.62763 -0.00011 0.00009 -0.00032 -0.00023 2.62739 R3 2.05187 -0.00000 -0.00001 -0.00002 -0.00003 2.05184 R4 2.77862 0.00037 0.00017 0.00084 0.00101 2.77963 R5 2.65859 0.00007 -0.00007 0.00019 0.00012 2.65871 R6 2.58685 -0.00016 -0.00017 -0.00014 -0.00031 2.58654 R7 2.72674 0.00002 -0.00011 0.00006 -0.00005 2.72669 R8 2.56768 -0.00002 0.00009 -0.00013 -0.00003 2.56764 R9 2.03993 0.00001 -0.00003 0.00003 -0.00000 2.03993 R10 2.57923 -0.00000 -0.00001 0.00002 0.00000 2.57924 R11 2.56666 0.00002 0.00006 0.00007 0.00013 2.56679 R12 2.03936 -0.00001 0.00000 -0.00003 -0.00003 2.03933 R13 2.04330 -0.00009 0.00000 -0.00023 -0.00023 2.04307 R14 2.63384 0.00010 -0.00003 0.00031 0.00028 2.63413 R15 2.04667 -0.00003 -0.00001 -0.00007 -0.00008 2.04659 R16 2.63505 -0.00008 0.00005 -0.00025 -0.00021 2.63484 R17 2.77599 -0.00012 0.00010 -0.00063 -0.00053 2.77546 R18 2.62651 0.00003 0.00002 0.00012 0.00013 2.62664 R19 2.04656 0.00002 -0.00000 0.00006 0.00006 2.04662 R20 2.05231 -0.00014 0.00002 -0.00037 -0.00034 2.05197 R21 2.32714 0.00003 -0.00003 0.00007 0.00004 2.32719 R22 2.32704 0.00012 -0.00003 0.00014 0.00011 2.32716 A1 2.11254 -0.00002 -0.00011 0.00002 -0.00009 2.11245 A2 2.08278 -0.00004 -0.00005 -0.00032 -0.00036 2.08242 A3 2.08779 0.00005 0.00016 0.00029 0.00045 2.08824 A4 2.10874 -0.00002 -0.00005 0.00013 0.00006 2.10880 A5 2.07004 0.00003 0.00026 -0.00016 0.00008 2.07012 A6 2.10369 0.00002 -0.00008 0.00003 -0.00007 2.10362 A7 2.21459 0.00011 -0.00003 0.00069 0.00063 2.21523 A8 2.22793 -0.00003 -0.00002 -0.00007 -0.00011 2.22782 A9 1.83803 -0.00002 0.00024 -0.00051 -0.00028 1.83775 A10 1.93528 0.00003 -0.00012 0.00037 0.00025 1.93553 A11 2.32322 -0.00009 -0.00001 -0.00070 -0.00071 2.32251 A12 2.02430 0.00006 0.00013 0.00032 0.00046 2.02476 A13 1.86547 0.00005 0.00001 0.00007 0.00008 1.86554 A14 1.92901 -0.00010 0.00004 -0.00043 -0.00040 1.92862 A15 2.01946 0.00000 0.00000 -0.00013 -0.00013 2.01933 A16 2.33467 0.00010 -0.00005 0.00057 0.00053 2.33520 A17 1.85675 0.00005 -0.00013 0.00050 0.00037 1.85712 A18 2.21250 -0.00002 -0.00003 -0.00026 -0.00029 2.21221 A19 2.21338 -0.00003 0.00017 -0.00029 -0.00012 2.21326 A20 2.07259 0.00004 -0.00005 0.00023 0.00018 2.07278 A21 2.12407 -0.00002 0.00002 -0.00016 -0.00014 2.12394 A22 2.08641 -0.00002 0.00003 -0.00009 -0.00006 2.08635 A23 2.12533 -0.00001 0.00010 -0.00019 -0.00009 2.12524 A24 2.07876 0.00009 -0.00005 0.00041 0.00036 2.07911 A25 2.07908 -0.00008 -0.00005 -0.00022 -0.00026 2.07882 A26 2.07344 -0.00001 -0.00004 0.00005 0.00001 2.07344 A27 2.08581 0.00001 0.00000 0.00013 0.00013 2.08594 A28 2.12391 -0.00000 0.00003 -0.00015 -0.00012 2.12379 A29 2.11204 -0.00002 -0.00013 0.00010 -0.00002 2.11203 A30 2.08392 0.00003 -0.00003 0.00004 0.00001 2.08392 A31 2.08702 -0.00001 0.00016 -0.00010 0.00006 2.08708 A32 2.05475 -0.00008 0.00000 -0.00029 -0.00029 2.05447 A33 2.05413 0.00016 -0.00002 0.00044 0.00041 2.05454 A34 2.17431 -0.00008 0.00002 -0.00015 -0.00013 2.17418 D1 3.13292 0.00047 0.00124 -0.00206 -0.00082 3.13210 D2 0.03186 -0.00048 -0.00107 -0.00200 -0.00308 0.02878 D3 0.00401 0.00053 0.00118 -0.00208 -0.00090 0.00311 D4 -3.09705 -0.00042 -0.00113 -0.00203 -0.00316 -3.10021 D5 -0.02031 0.00021 0.00047 0.00090 0.00137 -0.01895 D6 3.13739 0.00016 0.00023 0.00200 0.00223 3.13962 D7 3.10856 0.00015 0.00053 0.00091 0.00144 3.11000 D8 -0.01692 0.00010 0.00029 0.00202 0.00231 -0.01461 D9 0.83776 -0.00250 0.00000 0.00000 -0.00000 0.83776 D10 -2.39338 -0.00132 0.00240 0.00181 0.00421 -2.38918 D11 -2.34515 -0.00154 0.00237 -0.00006 0.00230 -2.34285 D12 0.70690 -0.00036 0.00477 0.00174 0.00651 0.71340 D13 -0.02307 0.00045 0.00110 0.00088 0.00198 -0.02109 D14 3.14017 0.00035 0.00091 -0.00153 -0.00061 3.13956 D15 -3.12425 -0.00049 -0.00121 0.00094 -0.00027 -3.12452 D16 0.03898 -0.00059 -0.00139 -0.00147 -0.00286 0.03613 D17 3.08594 0.00055 0.00085 0.00146 0.00232 3.08825 D18 -0.02387 0.00057 0.00061 0.00187 0.00248 -0.02139 D19 0.01782 -0.00041 -0.00110 -0.00003 -0.00113 0.01669 D20 -3.09199 -0.00040 -0.00134 0.00038 -0.00097 -3.09296 D21 -3.08750 -0.00057 -0.00081 -0.00198 -0.00279 -3.09030 D22 0.08809 -0.00061 -0.00109 -0.00045 -0.00155 0.08654 D23 -0.02014 0.00041 0.00116 -0.00043 0.00073 -0.01941 D24 -3.12774 0.00038 0.00088 0.00110 0.00198 -3.12576 D25 -0.00864 0.00026 0.00062 0.00047 0.00109 -0.00755 D26 3.10715 0.00024 0.00081 0.00012 0.00093 3.10808 D27 -0.00503 0.00002 0.00017 -0.00076 -0.00059 -0.00562 D28 3.12744 -0.00012 -0.00045 0.00031 -0.00013 3.12731 D29 0.01575 -0.00027 -0.00084 0.00074 -0.00009 0.01565 D30 3.12332 -0.00024 -0.00056 -0.00078 -0.00135 3.12198 D31 -3.11446 -0.00009 -0.00007 -0.00059 -0.00066 -3.11512 D32 -0.00689 -0.00006 0.00020 -0.00211 -0.00191 -0.00880 D33 -0.00049 0.00010 0.00014 0.00138 0.00152 0.00102 D34 -3.13546 0.00000 -0.00007 0.00097 0.00090 -3.13456 D35 3.12534 0.00014 0.00037 0.00030 0.00067 3.12601 D36 -0.00962 0.00005 0.00016 -0.00011 0.00005 -0.00957 D37 0.00902 -0.00012 -0.00012 -0.00246 -0.00258 0.00644 D38 -3.14085 -0.00011 -0.00039 0.00121 0.00082 -3.14003 D39 -3.13920 -0.00003 0.00010 -0.00205 -0.00196 -3.14116 D40 -0.00589 -0.00002 -0.00017 0.00162 0.00144 -0.00445 D41 3.13365 0.00004 0.00008 0.00134 0.00141 3.13506 D42 -0.00877 0.00005 0.00007 0.00164 0.00171 -0.00706 D43 -0.00150 -0.00005 -0.00013 0.00094 0.00081 -0.00069 D44 3.13927 -0.00004 -0.00014 0.00124 0.00110 3.14037 D45 0.00310 -0.00016 -0.00052 0.00129 0.00078 0.00387 D46 3.12301 -0.00005 -0.00034 0.00371 0.00337 3.12638 D47 -3.13003 -0.00017 -0.00024 -0.00246 -0.00270 -3.13273 D48 -0.01012 -0.00006 -0.00006 -0.00005 -0.00011 -0.01022 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.012204 0.001800 NO RMS Displacement 0.002845 0.001200 NO Predicted change in Energy=-2.045534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017998 -0.049285 0.028698 2 6 0 0.063228 0.299212 1.389339 3 6 0 1.298076 0.067694 2.154288 4 6 0 2.572062 0.398699 1.779007 5 8 0 3.460697 0.096462 2.761429 6 6 0 2.743766 -0.431727 3.795790 7 6 0 1.420614 -0.463003 3.490446 8 1 0 0.621375 -0.843547 4.111159 9 1 0 3.319189 -0.737334 4.656076 10 1 0 2.983462 0.860398 0.894206 11 6 0 -1.186658 0.157291 -0.695630 12 6 0 -2.293352 0.698196 -0.043202 13 6 0 -2.255723 1.035727 1.309100 14 6 0 -1.077446 0.831709 2.017640 15 1 0 -1.029634 1.103312 3.067890 16 1 0 -3.137638 1.452420 1.779770 17 7 0 -3.534761 0.911464 -0.798534 18 8 0 -4.498434 1.384147 -0.194807 19 8 0 -3.539111 0.605663 -1.991431 20 1 0 -1.260370 -0.105289 -1.743735 21 1 0 0.843288 -0.497110 -0.457687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406908 0.000000 3 C 2.502771 1.470917 0.000000 4 C 3.157956 2.540864 1.368737 0.000000 5 O 4.426102 3.669678 2.246414 1.358738 0.000000 6 C 4.686638 3.675672 2.243651 2.187808 1.364873 7 C 3.771533 2.614980 1.442904 2.235483 2.237500 8 H 4.207865 3.004285 2.262218 3.284401 3.281332 9 H 5.746551 4.727292 3.315405 3.182184 2.074832 10 H 3.253520 3.014607 2.248713 1.079485 2.073131 11 C 1.390357 2.435046 3.782058 4.506672 5.792484 12 C 2.396066 2.786544 4.257329 5.204076 6.429395 13 C 2.797158 2.434425 3.779010 4.892252 5.972347 14 C 2.419601 1.406930 2.499099 3.682846 4.657097 15 H 3.404200 2.158347 2.706549 3.889720 4.612021 16 H 3.879887 3.424597 4.661897 5.806118 6.807371 17 N 3.738312 4.255251 5.726030 6.648303 7.891387 18 O 4.709457 4.949278 6.391464 7.406684 8.587504 19 O 4.111948 4.949784 6.393338 7.183695 8.476218 20 H 2.165212 3.425154 4.665849 5.229842 6.528834 21 H 1.085786 2.157342 2.710765 2.965457 4.191165 6 7 8 9 10 6 C 0.000000 7 C 1.358287 0.000000 8 H 2.184856 1.081148 0.000000 9 H 1.079166 2.244669 2.754345 0.000000 10 H 3.185315 3.306712 4.339547 4.100869 0.000000 11 C 5.997335 4.970499 5.232196 7.052927 4.517947 12 C 6.433284 5.256291 5.303896 7.459529 5.361885 13 C 5.773381 4.529891 4.434060 6.739854 5.258511 14 C 4.399971 3.175805 3.174160 5.362242 4.213538 15 H 4.138204 2.938641 2.757625 4.982226 4.570433 16 H 6.496557 5.231913 4.983674 7.399917 6.213097 17 N 7.895054 6.696286 6.667729 8.913357 6.734628 18 O 8.465915 7.213056 7.050985 9.441767 7.578854 19 O 8.604804 7.469397 7.526716 9.645168 7.136929 20 H 6.842952 5.891712 6.194010 7.894898 5.089341 21 H 4.659201 3.990265 4.587332 5.686683 2.872419 11 12 13 14 15 11 C 0.000000 12 C 1.393919 0.000000 13 C 2.435876 1.394297 0.000000 14 C 2.797963 2.396523 1.389960 0.000000 15 H 3.883774 3.382307 2.145042 1.085855 0.000000 16 H 3.407533 2.145903 1.083022 2.164776 2.494957 17 N 2.468391 1.468709 2.468502 3.738394 4.611041 18 O 3.567051 2.314281 2.722661 4.111358 4.770391 19 O 2.722898 2.314319 3.567289 4.709941 5.669379 20 H 1.083007 2.145799 3.407704 3.880640 4.966457 21 H 2.146052 3.382168 3.882653 3.403266 4.301033 16 17 18 19 20 16 H 0.000000 17 N 2.664205 0.000000 18 O 2.399037 1.231495 0.000000 19 O 3.885889 1.231478 2.180412 0.000000 20 H 4.285519 2.664592 3.886213 2.399889 0.000000 21 H 4.965345 4.611678 5.669411 4.772201 2.496561 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7881442 0.2979292 0.2753442 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.9734466019 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000540 -0.001581 0.000652 Rot= 1.000000 0.000287 -0.000058 0.000048 Ang= 0.03 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) = -665.580759383 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000820833 0.002299470 -0.000596055 2 6 -0.001175508 -0.004814410 0.000215053 3 6 0.000114245 0.005041937 0.001568132 4 6 0.000301941 -0.002450945 -0.001168882 5 8 -0.000031521 -0.000010255 -0.000085212 6 6 -0.000068997 -0.000047373 -0.000000293 7 6 -0.000026076 -0.000044684 0.000050662 8 1 0.000000397 0.000013831 0.000013319 9 1 0.000003581 0.000029095 0.000001196 10 1 0.000009317 0.000006925 -0.000012737 11 6 0.000021669 0.000004892 0.000029401 12 6 0.000003137 0.000012293 -0.000012478 13 6 0.000001057 -0.000053285 0.000040227 14 6 0.000030854 -0.000023602 0.000016987 15 1 -0.000012181 0.000013004 -0.000014721 16 1 0.000014616 0.000023117 -0.000011753 17 7 0.000085401 -0.000017977 0.000041883 18 8 -0.000055047 0.000013467 -0.000016634 19 8 -0.000027410 0.000005681 -0.000042104 20 1 -0.000012823 -0.000001377 -0.000007505 21 1 0.000002516 0.000000196 -0.000008487 ------------------------------------------------------------------- Cartesian Forces: Max 0.005041937 RMS 0.001026075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446210 RMS 0.000368758 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 5 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.93D-06 DEPred=-2.05D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.2009D+00 4.2147D-02 Trust test= 9.42D-01 RLast= 1.40D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 Eigenvalues --- 0.00397 0.00898 0.01449 0.01566 0.01743 Eigenvalues --- 0.01812 0.01870 0.02011 0.02116 0.02154 Eigenvalues --- 0.02294 0.02366 0.02428 0.02576 0.04781 Eigenvalues --- 0.05208 0.11073 0.13290 0.15053 0.15936 Eigenvalues --- 0.16007 0.16020 0.16044 0.16077 0.21880 Eigenvalues --- 0.21953 0.22602 0.23381 0.23948 0.24515 Eigenvalues --- 0.24867 0.25108 0.28489 0.30349 0.34948 Eigenvalues --- 0.35308 0.35515 0.35739 0.35924 0.36001 Eigenvalues --- 0.36088 0.36229 0.36970 0.37830 0.40247 Eigenvalues --- 0.42060 0.43692 0.44642 0.45773 0.46218 Eigenvalues --- 0.49771 0.50079 0.51470 0.53600 0.88739 Eigenvalues --- 0.907201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.73205744D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01973 -0.01973 Iteration 1 RMS(Cart)= 0.00062267 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65867 -0.00005 -0.00000 -0.00013 -0.00013 2.65854 R2 2.62739 -0.00003 -0.00000 -0.00006 -0.00006 2.62733 R3 2.05184 0.00001 -0.00000 0.00002 0.00002 2.05186 R4 2.77963 0.00005 0.00002 0.00019 0.00021 2.77984 R5 2.65871 -0.00003 0.00000 -0.00005 -0.00005 2.65867 R6 2.58654 -0.00004 -0.00001 -0.00009 -0.00009 2.58644 R7 2.72669 0.00002 -0.00000 0.00009 0.00009 2.72679 R8 2.56764 -0.00006 -0.00000 -0.00009 -0.00009 2.56755 R9 2.03993 0.00002 -0.00000 0.00005 0.00005 2.03998 R10 2.57924 0.00006 0.00000 0.00007 0.00007 2.57930 R11 2.56679 -0.00004 0.00000 -0.00008 -0.00007 2.56672 R12 2.03933 -0.00001 -0.00000 -0.00001 -0.00001 2.03932 R13 2.04307 0.00000 -0.00000 -0.00001 -0.00002 2.04306 R14 2.63413 -0.00001 0.00001 -0.00004 -0.00004 2.63409 R15 2.04659 0.00001 -0.00000 0.00002 0.00002 2.04660 R16 2.63484 0.00002 -0.00000 0.00003 0.00003 2.63487 R17 2.77546 0.00001 -0.00001 0.00006 0.00005 2.77551 R18 2.62664 -0.00001 0.00000 0.00000 0.00000 2.62665 R19 2.04662 -0.00001 0.00000 -0.00002 -0.00002 2.04660 R20 2.05197 -0.00001 -0.00001 -0.00005 -0.00006 2.05191 R21 2.32719 0.00004 0.00000 0.00003 0.00003 2.32722 R22 2.32716 0.00004 0.00000 0.00004 0.00004 2.32720 A1 2.11245 -0.00001 -0.00000 -0.00003 -0.00003 2.11242 A2 2.08242 0.00001 -0.00001 0.00008 0.00007 2.08249 A3 2.08824 0.00000 0.00001 -0.00004 -0.00003 2.08821 A4 2.10880 -0.00003 0.00000 -0.00015 -0.00015 2.10865 A5 2.07012 0.00005 0.00000 0.00009 0.00010 2.07022 A6 2.10362 0.00001 -0.00000 0.00007 0.00007 2.10368 A7 2.21523 0.00003 0.00001 0.00008 0.00009 2.21532 A8 2.22782 -0.00006 -0.00000 -0.00023 -0.00023 2.22759 A9 1.83775 0.00009 -0.00001 0.00020 0.00020 1.83795 A10 1.93553 -0.00005 0.00000 -0.00016 -0.00016 1.93537 A11 2.32251 0.00003 -0.00001 0.00014 0.00012 2.32263 A12 2.02476 0.00003 0.00001 0.00004 0.00005 2.02480 A13 1.86554 0.00003 0.00000 0.00010 0.00010 1.86564 A14 1.92862 0.00001 -0.00001 0.00003 0.00002 1.92864 A15 2.01933 -0.00002 -0.00000 -0.00007 -0.00007 2.01926 A16 2.33520 0.00000 0.00001 0.00005 0.00006 2.33525 A17 1.85712 -0.00007 0.00001 -0.00017 -0.00016 1.85696 A18 2.21221 0.00005 -0.00001 0.00019 0.00018 2.21239 A19 2.21326 0.00002 -0.00000 0.00000 -0.00000 2.21326 A20 2.07278 0.00001 0.00000 0.00001 0.00002 2.07279 A21 2.12394 0.00001 -0.00000 0.00006 0.00006 2.12400 A22 2.08635 -0.00001 -0.00000 -0.00007 -0.00007 2.08627 A23 2.12524 -0.00000 -0.00000 -0.00001 -0.00001 2.12522 A24 2.07911 -0.00003 0.00001 -0.00009 -0.00009 2.07903 A25 2.07882 0.00004 -0.00001 0.00010 0.00010 2.07892 A26 2.07344 -0.00000 0.00000 -0.00001 -0.00001 2.07344 A27 2.08594 -0.00000 0.00000 -0.00001 -0.00001 2.08593 A28 2.12379 0.00000 -0.00000 0.00002 0.00001 2.12380 A29 2.11203 -0.00003 -0.00000 -0.00007 -0.00007 2.11196 A30 2.08392 0.00003 0.00000 0.00017 0.00017 2.08409 A31 2.08708 -0.00000 0.00000 -0.00011 -0.00011 2.08697 A32 2.05447 0.00004 -0.00001 0.00014 0.00013 2.05460 A33 2.05454 0.00001 0.00001 0.00013 0.00014 2.05468 A34 2.17418 -0.00006 -0.00000 -0.00026 -0.00027 2.17391 D1 3.13210 0.00048 -0.00002 0.00060 0.00059 3.13268 D2 0.02878 -0.00040 -0.00006 0.00032 0.00026 0.02904 D3 0.00311 0.00053 -0.00002 0.00034 0.00032 0.00343 D4 -3.10021 -0.00035 -0.00006 0.00006 -0.00001 -3.10021 D5 -0.01895 0.00018 0.00003 -0.00010 -0.00007 -0.01902 D6 3.13962 0.00011 0.00004 -0.00024 -0.00020 3.13942 D7 3.11000 0.00013 0.00003 0.00017 0.00020 3.11020 D8 -0.01461 0.00006 0.00005 0.00002 0.00007 -0.01455 D9 0.83776 -0.00245 -0.00000 0.00000 -0.00000 0.83776 D10 -2.38918 -0.00134 0.00008 0.00089 0.00098 -2.38820 D11 -2.34285 -0.00154 0.00005 0.00029 0.00033 -2.34251 D12 0.71340 -0.00043 0.00013 0.00118 0.00131 0.71471 D13 -0.02109 0.00041 0.00004 -0.00019 -0.00015 -0.02124 D14 3.13956 0.00036 -0.00001 0.00049 0.00048 3.14004 D15 -3.12452 -0.00048 -0.00001 -0.00046 -0.00047 -3.12499 D16 0.03613 -0.00052 -0.00006 0.00022 0.00016 0.03629 D17 3.08825 0.00053 0.00005 0.00103 0.00107 3.08933 D18 -0.02139 0.00054 0.00005 0.00053 0.00058 -0.02081 D19 0.01669 -0.00037 -0.00002 0.00031 0.00029 0.01698 D20 -3.09296 -0.00037 -0.00002 -0.00018 -0.00020 -3.09316 D21 -3.09030 -0.00053 -0.00006 -0.00091 -0.00097 -3.09126 D22 0.08654 -0.00059 -0.00003 -0.00139 -0.00142 0.08512 D23 -0.01941 0.00038 0.00001 -0.00017 -0.00016 -0.01956 D24 -3.12576 0.00033 0.00004 -0.00065 -0.00061 -3.12637 D25 -0.00755 0.00022 0.00002 -0.00033 -0.00031 -0.00785 D26 3.10808 0.00021 0.00002 0.00008 0.00009 3.10817 D27 -0.00562 0.00004 -0.00001 0.00021 0.00020 -0.00542 D28 3.12731 -0.00010 -0.00000 0.00081 0.00080 3.12811 D29 0.01565 -0.00027 -0.00000 -0.00003 -0.00003 0.01562 D30 3.12198 -0.00021 -0.00003 0.00046 0.00043 3.12240 D31 -3.11512 -0.00009 -0.00001 -0.00077 -0.00078 -3.11590 D32 -0.00880 -0.00003 -0.00004 -0.00028 -0.00032 -0.00912 D33 0.00102 0.00006 0.00003 -0.00027 -0.00024 0.00078 D34 -3.13456 -0.00002 0.00002 -0.00048 -0.00046 -3.13502 D35 3.12601 0.00012 0.00001 -0.00013 -0.00011 3.12590 D36 -0.00957 0.00004 0.00000 -0.00033 -0.00033 -0.00990 D37 0.00644 -0.00006 -0.00005 0.00040 0.00035 0.00679 D38 -3.14003 -0.00014 0.00002 -0.00076 -0.00074 -3.14078 D39 -3.14116 0.00002 -0.00004 0.00061 0.00057 -3.14059 D40 -0.00445 -0.00006 0.00003 -0.00055 -0.00053 -0.00497 D41 3.13506 0.00004 0.00003 -0.00083 -0.00080 3.13426 D42 -0.00706 0.00003 0.00003 -0.00095 -0.00092 -0.00798 D43 -0.00069 -0.00004 0.00002 -0.00103 -0.00101 -0.00170 D44 3.14037 -0.00005 0.00002 -0.00115 -0.00113 3.13925 D45 0.00387 -0.00018 0.00002 -0.00017 -0.00015 0.00372 D46 3.12638 -0.00014 0.00007 -0.00085 -0.00078 3.12560 D47 -3.13273 -0.00010 -0.00005 0.00102 0.00097 -3.13176 D48 -0.01022 -0.00005 -0.00000 0.00034 0.00034 -0.00988 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002404 0.001800 NO RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-1.903805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018198 -0.049843 0.029200 2 6 0 0.062938 0.299039 1.389673 3 6 0 1.298101 0.068129 2.154508 4 6 0 2.571894 0.399460 1.779041 5 8 0 3.460699 0.096420 2.760992 6 6 0 2.744026 -0.432244 3.795337 7 6 0 1.420813 -0.463306 3.490409 8 1 0 0.621717 -0.843771 4.111340 9 1 0 3.319690 -0.737742 4.655492 10 1 0 2.983134 0.861521 0.894324 11 6 0 -1.186742 0.156712 -0.695262 12 6 0 -2.293415 0.697910 -0.043086 13 6 0 -2.255952 1.035499 1.309222 14 6 0 -1.077721 0.831615 2.017880 15 1 0 -1.029917 1.103964 3.067907 16 1 0 -3.137634 1.453071 1.779528 17 7 0 -3.534507 0.911657 -0.798855 18 8 0 -4.498609 1.383787 -0.195345 19 8 0 -3.538385 0.606936 -1.992054 20 1 0 -1.260422 -0.105978 -1.743350 21 1 0 0.843120 -0.497734 -0.457091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406837 0.000000 3 C 2.502697 1.471027 0.000000 4 C 3.157910 2.540975 1.368687 0.000000 5 O 4.425698 3.669653 2.246209 1.358689 0.000000 6 C 4.686139 3.675626 2.243522 2.187878 1.364908 7 C 3.771163 2.614973 1.442953 2.235651 2.237516 8 H 4.207575 3.004284 2.262355 3.284575 3.281344 9 H 5.746067 4.727253 3.315294 3.182201 2.074811 10 H 3.253770 3.014847 2.248748 1.079510 2.073137 11 C 1.390325 2.434936 3.781994 4.506489 5.792066 12 C 2.396033 2.786448 4.257350 5.203888 6.429189 13 C 2.797135 2.434357 3.779101 4.892174 5.972403 14 C 2.419588 1.406905 2.499221 3.682864 4.657251 15 H 3.404202 2.158403 2.706828 3.889800 4.612480 16 H 3.879856 3.424534 4.662019 5.805928 6.807479 17 N 3.738260 4.255181 5.726080 6.648009 7.891136 18 O 4.709544 4.949412 6.391762 7.406694 8.587656 19 O 4.112001 4.949789 6.393426 7.183295 8.475804 20 H 2.165226 3.425077 4.665795 5.229661 6.528326 21 H 1.085796 2.157329 2.710656 2.965452 4.190561 6 7 8 9 10 6 C 0.000000 7 C 1.358248 0.000000 8 H 2.184813 1.081140 0.000000 9 H 1.079160 2.244653 2.754342 0.000000 10 H 3.185416 3.306913 4.339758 4.100890 0.000000 11 C 5.996939 4.970272 5.232104 7.052556 4.517898 12 C 6.433237 5.256377 5.304152 7.459536 5.361667 13 C 5.773630 4.530187 4.434467 6.740155 5.258367 14 C 4.400277 3.176135 3.174521 5.362565 4.213527 15 H 4.139049 2.939544 2.758681 4.983110 4.570319 16 H 6.497062 5.232500 4.984531 7.400531 6.212674 17 N 7.895102 6.696529 6.668264 8.913497 6.734168 18 O 8.466361 7.213605 7.051759 9.442315 7.578696 19 O 8.604794 7.469704 7.527445 9.645270 7.136260 20 H 6.842448 5.891429 6.193883 7.894411 5.089317 21 H 4.658420 3.989696 4.586864 5.685905 2.872901 11 12 13 14 15 11 C 0.000000 12 C 1.393899 0.000000 13 C 2.435864 1.394312 0.000000 14 C 2.797949 2.396532 1.389961 0.000000 15 H 3.883726 3.382245 2.144953 1.085826 0.000000 16 H 3.407508 2.145902 1.083013 2.164777 2.494848 17 N 2.468335 1.468736 2.468609 3.738475 4.611052 18 O 3.567086 2.314410 2.722965 4.111659 4.770634 19 O 2.722976 2.314456 3.567454 4.710087 5.669450 20 H 1.083015 2.145742 3.407674 3.880632 4.966416 21 H 2.146011 3.382132 3.882642 3.403275 4.301083 16 17 18 19 20 16 H 0.000000 17 N 2.664338 0.000000 18 O 2.399412 1.231513 0.000000 19 O 3.886050 1.231501 2.180297 0.000000 20 H 4.285467 2.664416 3.886075 2.399837 0.000000 21 H 4.965330 4.611594 5.669454 4.772211 2.496562 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7881292 0.2979256 0.2753458 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.9710378895 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000156 0.000305 -0.000168 Rot= 1.000000 -0.000066 0.000023 -0.000027 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) = -665.580759544 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000832311 0.002286111 -0.000638885 2 6 -0.001077752 -0.004783732 0.000288264 3 6 -0.000049345 0.004995096 0.001554000 4 6 0.000298282 -0.002496691 -0.001179052 5 8 0.000019698 0.000016380 -0.000014812 6 6 -0.000014536 -0.000014371 -0.000002144 7 6 -0.000004344 -0.000002057 0.000000508 8 1 -0.000008112 0.000001086 -0.000002206 9 1 0.000006741 0.000008242 -0.000001915 10 1 -0.000002782 -0.000005276 0.000000031 11 6 -0.000006475 0.000001330 -0.000004181 12 6 -0.000021233 0.000000380 -0.000015588 13 6 0.000005227 0.000005090 0.000002705 14 6 0.000007621 -0.000000800 -0.000012676 15 1 -0.000001281 -0.000004166 0.000009263 16 1 -0.000003623 -0.000006226 0.000000625 17 7 0.000003271 0.000002862 -0.000001548 18 8 -0.000005534 0.000008335 0.000030537 19 8 0.000029008 -0.000014283 -0.000011257 20 1 -0.000006429 0.000000318 -0.000004362 21 1 -0.000000712 0.000002372 0.000002693 ------------------------------------------------------------------- Cartesian Forces: Max 0.004995096 RMS 0.001019975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439345 RMS 0.000367214 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 5 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.61D-07 DEPred=-1.90D-07 R= 8.46D-01 Trust test= 8.46D-01 RLast= 4.27D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00401 0.00988 0.01423 0.01570 0.01766 Eigenvalues --- 0.01803 0.01862 0.02058 0.02100 0.02153 Eigenvalues --- 0.02309 0.02323 0.02416 0.02611 0.04815 Eigenvalues --- 0.05223 0.11083 0.13314 0.14930 0.15779 Eigenvalues --- 0.15973 0.16011 0.16026 0.16073 0.21869 Eigenvalues --- 0.21927 0.22332 0.23159 0.23490 0.24465 Eigenvalues --- 0.24823 0.25107 0.29120 0.31163 0.35084 Eigenvalues --- 0.35317 0.35572 0.35747 0.35781 0.36036 Eigenvalues --- 0.36114 0.36451 0.37318 0.37973 0.40344 Eigenvalues --- 0.42468 0.43622 0.44537 0.45711 0.46222 Eigenvalues --- 0.49699 0.50022 0.51508 0.53597 0.88115 Eigenvalues --- 0.907351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.97752948D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85194 0.14560 0.00246 Iteration 1 RMS(Cart)= 0.00028678 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65854 0.00000 0.00002 -0.00001 0.00001 2.65855 R2 2.62733 0.00001 0.00001 -0.00001 0.00000 2.62734 R3 2.05186 -0.00000 -0.00000 -0.00000 -0.00000 2.05185 R4 2.77984 -0.00000 -0.00003 0.00003 -0.00000 2.77983 R5 2.65867 -0.00001 0.00001 -0.00003 -0.00002 2.65864 R6 2.58644 -0.00001 0.00001 -0.00001 0.00000 2.58645 R7 2.72679 -0.00002 -0.00001 0.00001 0.00000 2.72679 R8 2.56755 -0.00001 0.00001 -0.00006 -0.00005 2.56750 R9 2.03998 -0.00000 -0.00001 0.00000 -0.00000 2.03998 R10 2.57930 0.00003 -0.00001 0.00005 0.00004 2.57934 R11 2.56672 0.00001 0.00001 -0.00001 0.00000 2.56672 R12 2.03932 -0.00000 0.00000 -0.00001 -0.00000 2.03931 R13 2.04306 0.00000 0.00000 0.00001 0.00001 2.04307 R14 2.63409 0.00000 0.00000 -0.00001 -0.00000 2.63409 R15 2.04660 0.00000 -0.00000 0.00001 0.00001 2.04661 R16 2.63487 0.00001 -0.00000 0.00001 0.00000 2.63487 R17 2.77551 -0.00003 -0.00001 -0.00009 -0.00010 2.77541 R18 2.62665 -0.00000 -0.00000 -0.00001 -0.00001 2.62663 R19 2.04660 0.00000 0.00000 -0.00000 0.00000 2.04660 R20 2.05191 0.00001 0.00001 0.00001 0.00001 2.05193 R21 2.32722 0.00002 -0.00001 0.00003 0.00003 2.32725 R22 2.32720 0.00001 -0.00001 0.00003 0.00002 2.32722 A1 2.11242 -0.00002 0.00000 -0.00001 -0.00001 2.11241 A2 2.08249 0.00000 -0.00001 -0.00000 -0.00001 2.08248 A3 2.08821 0.00001 0.00000 0.00002 0.00002 2.08823 A4 2.10865 -0.00000 0.00002 -0.00003 -0.00001 2.10864 A5 2.07022 0.00003 -0.00001 0.00003 0.00001 2.07023 A6 2.10368 -0.00000 -0.00001 -0.00000 -0.00001 2.10367 A7 2.21532 0.00004 -0.00001 0.00012 0.00011 2.21542 A8 2.22759 -0.00001 0.00003 -0.00014 -0.00010 2.22749 A9 1.83795 0.00003 -0.00003 0.00001 -0.00002 1.83793 A10 1.93537 -0.00000 0.00002 0.00003 0.00005 1.93543 A11 2.32263 -0.00000 -0.00002 -0.00003 -0.00005 2.32258 A12 2.02480 0.00001 -0.00001 0.00001 0.00000 2.02481 A13 1.86564 -0.00001 -0.00002 -0.00003 -0.00005 1.86560 A14 1.92864 0.00001 -0.00000 0.00003 0.00003 1.92867 A15 2.01926 -0.00002 0.00001 -0.00009 -0.00008 2.01918 A16 2.33525 0.00000 -0.00001 0.00006 0.00005 2.33530 A17 1.85696 -0.00002 0.00002 -0.00004 -0.00002 1.85694 A18 2.21239 0.00001 -0.00003 0.00000 -0.00003 2.21236 A19 2.21326 0.00001 0.00000 0.00004 0.00005 2.21330 A20 2.07279 -0.00000 -0.00000 0.00000 -0.00000 2.07279 A21 2.12400 0.00001 -0.00001 0.00005 0.00004 2.12404 A22 2.08627 -0.00000 0.00001 -0.00005 -0.00004 2.08623 A23 2.12522 0.00001 0.00000 -0.00000 -0.00000 2.12522 A24 2.07903 -0.00001 0.00001 -0.00005 -0.00004 2.07899 A25 2.07892 0.00000 -0.00001 0.00005 0.00004 2.07896 A26 2.07344 -0.00000 0.00000 0.00000 0.00000 2.07344 A27 2.08593 -0.00000 0.00000 -0.00001 -0.00001 2.08593 A28 2.12380 0.00000 -0.00000 0.00000 0.00000 2.12380 A29 2.11196 -0.00001 0.00001 -0.00001 -0.00000 2.11195 A30 2.08409 0.00001 -0.00002 0.00003 0.00001 2.08410 A31 2.08697 0.00000 0.00002 -0.00002 -0.00000 2.08697 A32 2.05460 -0.00001 -0.00002 -0.00001 -0.00003 2.05457 A33 2.05468 -0.00003 -0.00002 -0.00007 -0.00009 2.05459 A34 2.17391 0.00004 0.00004 0.00008 0.00012 2.17403 D1 3.13268 0.00047 -0.00009 -0.00022 -0.00031 3.13238 D2 0.02904 -0.00041 -0.00003 -0.00000 -0.00003 0.02901 D3 0.00343 0.00053 -0.00005 -0.00025 -0.00029 0.00313 D4 -3.10021 -0.00035 0.00001 -0.00003 -0.00002 -3.10023 D5 -0.01902 0.00018 0.00001 -0.00002 -0.00002 -0.01903 D6 3.13942 0.00012 0.00002 0.00007 0.00009 3.13952 D7 3.11020 0.00012 -0.00003 0.00000 -0.00003 3.11017 D8 -0.01455 0.00006 -0.00002 0.00009 0.00008 -0.01447 D9 0.83776 -0.00244 0.00000 0.00000 -0.00000 0.83776 D10 -2.38820 -0.00134 -0.00015 -0.00000 -0.00016 -2.38836 D11 -2.34251 -0.00154 -0.00005 -0.00023 -0.00028 -2.34280 D12 0.71471 -0.00044 -0.00021 -0.00023 -0.00044 0.71427 D13 -0.02124 0.00041 0.00002 0.00004 0.00005 -0.02118 D14 3.14004 0.00035 -0.00007 -0.00014 -0.00021 3.13982 D15 -3.12499 -0.00047 0.00007 0.00026 0.00033 -3.12466 D16 0.03629 -0.00053 -0.00002 0.00008 0.00006 0.03635 D17 3.08933 0.00051 -0.00016 0.00001 -0.00015 3.08917 D18 -0.02081 0.00054 -0.00009 -0.00020 -0.00029 -0.02110 D19 0.01698 -0.00039 -0.00004 0.00002 -0.00002 0.01696 D20 -3.09316 -0.00037 0.00003 -0.00019 -0.00016 -3.09332 D21 -3.09126 -0.00052 0.00015 -0.00002 0.00013 -3.09114 D22 0.08512 -0.00057 0.00021 -0.00016 0.00005 0.08517 D23 -0.01956 0.00040 0.00002 -0.00002 0.00000 -0.01956 D24 -3.12637 0.00034 0.00009 -0.00016 -0.00008 -3.12644 D25 -0.00785 0.00024 0.00004 -0.00001 0.00003 -0.00783 D26 3.10817 0.00022 -0.00002 0.00016 0.00014 3.10831 D27 -0.00542 0.00003 -0.00003 0.00000 -0.00003 -0.00544 D28 3.12811 -0.00012 -0.00012 0.00027 0.00016 3.12827 D29 0.01562 -0.00027 0.00000 0.00001 0.00002 0.01564 D30 3.12240 -0.00021 -0.00006 0.00015 0.00009 3.12250 D31 -3.11590 -0.00008 0.00012 -0.00033 -0.00021 -3.11611 D32 -0.00912 -0.00002 0.00005 -0.00019 -0.00014 -0.00925 D33 0.00078 0.00007 0.00003 0.00002 0.00005 0.00083 D34 -3.13502 -0.00001 0.00007 0.00004 0.00011 -3.13491 D35 3.12590 0.00013 0.00001 -0.00007 -0.00006 3.12584 D36 -0.00990 0.00005 0.00005 -0.00005 0.00000 -0.00990 D37 0.00679 -0.00007 -0.00005 0.00002 -0.00003 0.00677 D38 -3.14078 -0.00012 0.00011 0.00006 0.00017 -3.14061 D39 -3.14059 0.00001 -0.00008 -0.00001 -0.00009 -3.14068 D40 -0.00497 -0.00005 0.00007 0.00003 0.00011 -0.00487 D41 3.13426 0.00004 0.00012 -0.00003 0.00008 3.13434 D42 -0.00798 0.00004 0.00013 0.00000 0.00013 -0.00785 D43 -0.00170 -0.00004 0.00015 -0.00001 0.00014 -0.00156 D44 3.13925 -0.00003 0.00016 0.00003 0.00019 3.13944 D45 0.00372 -0.00018 0.00002 -0.00005 -0.00003 0.00370 D46 3.12560 -0.00011 0.00011 0.00014 0.00024 3.12584 D47 -3.13176 -0.00012 -0.00014 -0.00009 -0.00022 -3.13198 D48 -0.00988 -0.00006 -0.00005 0.00009 0.00005 -0.00984 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.813719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4068 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.471 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4069 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3687 -DE/DX = 0.0 ! ! R7 R(3,7) 1.443 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3587 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3649 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3582 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0792 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3939 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3943 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4687 -DE/DX = 0.0 ! ! R18 R(13,14) 1.39 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0858 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2315 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2315 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.0329 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.3178 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.6455 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8168 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.6148 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.5323 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.9283 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.6313 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.3067 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.8888 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.077 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0127 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8934 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.5029 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6948 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8001 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.3958 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.7605 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.8104 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.7622 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6961 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5347 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.7664 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.1195 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.1133 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.7992 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5151 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.6847 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.0062 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.4095 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.5748 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7197 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7244 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5559 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.4895 -DE/DX = 0.0005 ! ! D2 D(11,1,2,14) 1.664 -DE/DX = -0.0004 ! ! D3 D(21,1,2,3) 0.1964 -DE/DX = 0.0005 ! ! D4 D(21,1,2,14) -177.6291 -DE/DX = -0.0004 ! ! D5 D(2,1,11,12) -1.0896 -DE/DX = 0.0002 ! ! D6 D(2,1,11,20) 179.8757 -DE/DX = 0.0001 ! ! D7 D(21,1,11,12) 178.2013 -DE/DX = 0.0001 ! ! D8 D(21,1,11,20) -0.8334 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 48.0 -DE/DX = -0.0024 ! ! D10 D(1,2,3,7) -136.8337 -DE/DX = -0.0013 ! ! D11 D(14,2,3,4) -134.2162 -DE/DX = -0.0015 ! ! D12 D(14,2,3,7) 40.9501 -DE/DX = -0.0004 ! ! D13 D(1,2,14,13) -1.2169 -DE/DX = 0.0004 ! ! D14 D(1,2,14,15) 179.9109 -DE/DX = 0.0003 ! ! D15 D(3,2,14,13) -179.0488 -DE/DX = -0.0005 ! ! D16 D(3,2,14,15) 2.079 -DE/DX = -0.0005 ! ! D17 D(2,3,4,5) 177.0054 -DE/DX = 0.0005 ! ! D18 D(2,3,4,10) -1.1923 -DE/DX = 0.0005 ! ! D19 D(7,3,4,5) 0.9727 -DE/DX = -0.0004 ! ! D20 D(7,3,4,10) -177.2249 -DE/DX = -0.0004 ! ! D21 D(2,3,7,6) -177.1162 -DE/DX = -0.0005 ! ! D22 D(2,3,7,8) 4.8771 -DE/DX = -0.0006 ! ! D23 D(4,3,7,6) -1.1209 -DE/DX = 0.0004 ! ! D24 D(4,3,7,8) -179.1276 -DE/DX = 0.0003 ! ! D25 D(3,4,5,6) -0.45 -DE/DX = 0.0002 ! ! D26 D(10,4,5,6) 178.0852 -DE/DX = 0.0002 ! ! D27 D(4,5,6,7) -0.3104 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.2275 -DE/DX = -0.0001 ! ! D29 D(5,6,7,3) 0.8952 -DE/DX = -0.0003 ! ! D30 D(5,6,7,8) 178.9006 -DE/DX = -0.0002 ! ! D31 D(9,6,7,3) -178.5278 -DE/DX = -0.0001 ! ! D32 D(9,6,7,8) -0.5224 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.0448 -DE/DX = 0.0001 ! ! D34 D(1,11,12,17) -179.6234 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.1008 -DE/DX = 0.0001 ! ! D36 D(20,11,12,17) -0.5674 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.3892 -DE/DX = -0.0001 ! ! D38 D(11,12,13,16) -179.9532 -DE/DX = -0.0001 ! ! D39 D(17,12,13,14) -179.9426 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.285 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.5796 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.4572 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.0975 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.8657 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.2132 -DE/DX = -0.0002 ! ! D46 D(12,13,14,15) 179.0836 -DE/DX = -0.0001 ! ! D47 D(16,13,14,2) -179.4367 -DE/DX = -0.0001 ! ! D48 D(16,13,14,15) -0.5663 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02916111 RMS(Int)= 0.01559500 Iteration 2 RMS(Cart)= 0.00160361 RMS(Int)= 0.01557806 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.01557806 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.01557806 Iteration 1 RMS(Cart)= 0.01765615 RMS(Int)= 0.00896209 Iteration 2 RMS(Cart)= 0.01019036 RMS(Int)= 0.00999644 Iteration 3 RMS(Cart)= 0.00587176 RMS(Int)= 0.01135743 Iteration 4 RMS(Cart)= 0.00338024 RMS(Int)= 0.01231216 Iteration 5 RMS(Cart)= 0.00194492 RMS(Int)= 0.01290468 Iteration 6 RMS(Cart)= 0.00111874 RMS(Int)= 0.01325768 Iteration 7 RMS(Cart)= 0.00064340 RMS(Int)= 0.01346437 Iteration 8 RMS(Cart)= 0.00036999 RMS(Int)= 0.01358439 Iteration 9 RMS(Cart)= 0.00021276 RMS(Int)= 0.01365377 Iteration 10 RMS(Cart)= 0.00012234 RMS(Int)= 0.01369378 Iteration 11 RMS(Cart)= 0.00007034 RMS(Int)= 0.01371683 Iteration 12 RMS(Cart)= 0.00004045 RMS(Int)= 0.01373010 Iteration 13 RMS(Cart)= 0.00002326 RMS(Int)= 0.01373773 Iteration 14 RMS(Cart)= 0.00001337 RMS(Int)= 0.01374212 Iteration 15 RMS(Cart)= 0.00000769 RMS(Int)= 0.01374464 Iteration 16 RMS(Cart)= 0.00000442 RMS(Int)= 0.01374609 Iteration 17 RMS(Cart)= 0.00000254 RMS(Int)= 0.01374693 Iteration 18 RMS(Cart)= 0.00000146 RMS(Int)= 0.01374741 Iteration 19 RMS(Cart)= 0.00000084 RMS(Int)= 0.01374768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031563 -0.087781 0.022757 2 6 0 0.087399 0.327990 1.362274 3 6 0 1.313584 0.058007 2.128846 4 6 0 2.580099 0.486942 1.830531 5 8 0 3.452598 0.155413 2.817478 6 6 0 2.729488 -0.469585 3.790971 7 6 0 1.418149 -0.530034 3.443515 8 1 0 0.615365 -0.968709 4.020109 9 1 0 3.290349 -0.799630 4.651878 10 1 0 2.994658 1.039058 1.000085 11 6 0 -1.208388 0.111202 -0.690391 12 6 0 -2.294192 0.696728 -0.042433 13 6 0 -2.229235 1.079374 1.296290 14 6 0 -1.042545 0.881971 1.992535 15 1 0 -0.977579 1.180493 3.034549 16 1 0 -3.098415 1.521328 1.767657 17 7 0 -3.544594 0.901803 -0.785062 18 8 0 -4.491044 1.411043 -0.183631 19 8 0 -3.573319 0.553126 -1.965935 20 1 0 -1.305918 -0.195259 -1.724676 21 1 0 0.809735 -0.578379 -0.457534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407595 0.000000 3 C 2.503255 1.471072 0.000000 4 C 3.227868 2.541276 1.370050 0.000000 5 O 4.473141 3.670418 2.249241 1.358393 0.000000 6 C 4.687069 3.676320 2.246285 2.186455 1.364257 7 C 3.741502 2.615084 1.443981 2.232954 2.236233 8 H 4.144077 3.004041 2.262417 3.282279 3.280222 9 H 5.742003 4.727781 3.317956 3.181152 2.074477 10 H 3.373863 3.014790 2.250016 1.079968 2.072066 11 C 1.390356 2.437108 3.783024 4.566055 5.833686 12 C 2.395661 2.789470 4.258927 5.225965 6.441871 13 C 2.795335 2.436334 3.779934 4.875047 5.954069 14 C 2.417132 1.407443 2.499768 3.647717 4.627605 15 H 3.402110 2.158111 2.707342 3.819391 4.552404 16 H 3.878078 3.426048 4.662350 5.772299 6.773745 17 N 3.738078 4.258131 5.727542 6.672728 7.905447 18 O 4.709144 4.952269 6.393119 7.410255 8.583980 19 O 4.112140 4.952628 6.394857 7.230635 8.508980 20 H 2.165422 3.427007 4.666429 5.310933 6.587686 21 H 1.085887 2.157540 2.710759 3.082911 4.271871 6 7 8 9 10 6 C 0.000000 7 C 1.357936 0.000000 8 H 2.184295 1.081369 0.000000 9 H 1.079192 2.244539 2.753772 0.000000 10 H 3.183609 3.304207 4.337362 4.099244 0.000000 11 C 5.993896 4.939541 5.165375 7.043301 4.624308 12 C 6.425934 5.238153 5.267205 7.447331 5.401478 13 C 5.762954 4.528154 4.439097 6.727290 5.232440 14 C 4.391959 3.186553 3.206982 5.354798 4.160366 15 H 4.127624 2.971981 2.850941 4.975123 4.465168 16 H 6.482437 5.236024 5.006595 7.383894 6.160138 17 N 7.885739 6.675316 6.625235 8.897844 6.779927 18 O 8.454012 7.200176 7.029229 9.424400 7.587839 19 O 8.597284 7.439768 7.462827 9.629919 7.223000 20 H 6.839745 5.851735 6.106726 7.883614 5.238589 21 H 4.663377 3.948505 4.498825 5.684056 3.084582 11 12 13 14 15 11 C 0.000000 12 C 1.393435 0.000000 13 C 2.434417 1.393849 0.000000 14 C 2.796369 2.396253 1.389949 0.000000 15 H 3.882246 3.381614 2.144391 1.085877 0.000000 16 H 3.406268 2.145499 1.083045 2.164706 2.493818 17 N 2.468171 1.468693 2.468547 3.738407 4.610494 18 O 3.566822 2.314378 2.723225 4.111905 4.770144 19 O 2.723088 2.314444 3.567297 4.709824 5.668889 20 H 1.083132 2.145289 3.406381 3.879104 4.964949 21 H 2.145359 3.381208 3.880642 3.400942 4.299159 16 17 18 19 20 16 H 0.000000 17 N 2.664444 0.000000 18 O 2.399814 1.231589 0.000000 19 O 3.886214 1.231610 2.180561 0.000000 20 H 4.284403 2.664224 3.885879 2.399874 0.000000 21 H 4.963254 4.610683 5.668429 4.771451 2.495679 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7902860 0.2966207 0.2761092 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.7281768751 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.002534 -0.004357 0.007802 Rot= 0.999997 0.002221 -0.000535 -0.000025 Ang= 0.26 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) = -665.579013108 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002617131 0.004130758 -0.000893558 2 6 -0.005967036 -0.012078042 -0.000208018 3 6 0.003357930 0.012630586 0.005872881 4 6 -0.000156731 -0.004482137 -0.003525732 5 8 -0.000060346 0.000346277 -0.000014984 6 6 -0.000036373 0.001060536 0.000715885 7 6 -0.001014070 -0.002665886 -0.001167814 8 1 0.000100302 -0.000486520 -0.000341951 9 1 -0.000050603 -0.000112225 -0.000037142 10 1 -0.000126977 -0.000769983 -0.000244416 11 6 -0.000305860 -0.000105944 -0.000366280 12 6 0.000271245 -0.000052954 -0.000026989 13 6 -0.000179378 0.000155152 0.000105496 14 6 0.001337608 0.001981600 0.000056455 15 1 0.000097035 0.000092074 0.000014777 16 1 0.000018472 -0.000055063 0.000060013 17 7 -0.000316385 0.000053260 -0.000243350 18 8 0.000166211 -0.000085148 -0.000086710 19 8 0.000015957 0.000080524 0.000260762 20 1 0.000034086 -0.000053988 0.000077377 21 1 0.000197783 0.000417124 -0.000006703 ------------------------------------------------------------------- Cartesian Forces: Max 0.012630586 RMS 0.002711008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004617783 RMS 0.000835180 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 6 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00401 0.00999 0.01424 0.01576 0.01766 Eigenvalues --- 0.01804 0.01863 0.02060 0.02103 0.02156 Eigenvalues --- 0.02308 0.02329 0.02418 0.02611 0.04820 Eigenvalues --- 0.05224 0.11083 0.13308 0.14926 0.15778 Eigenvalues --- 0.15972 0.16010 0.16027 0.16071 0.21847 Eigenvalues --- 0.21894 0.22227 0.22980 0.23455 0.24438 Eigenvalues --- 0.24691 0.25098 0.29109 0.31149 0.35083 Eigenvalues --- 0.35317 0.35571 0.35747 0.35778 0.36035 Eigenvalues --- 0.36113 0.36444 0.37315 0.37969 0.40343 Eigenvalues --- 0.42462 0.43611 0.44512 0.45712 0.46214 Eigenvalues --- 0.49692 0.50017 0.51508 0.53596 0.88115 Eigenvalues --- 0.907351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.70822177D-04 EMin= 4.01148113D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03523104 RMS(Int)= 0.00060783 Iteration 2 RMS(Cart)= 0.00116287 RMS(Int)= 0.00012904 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00012904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012904 Iteration 1 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00001005 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00001090 Iteration 5 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001142 Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65997 -0.00072 0.00000 -0.00357 -0.00354 2.65643 R2 2.62739 0.00027 0.00000 0.00157 0.00157 2.62896 R3 2.05203 -0.00003 0.00000 -0.00039 -0.00039 2.05163 R4 2.77992 0.00132 0.00000 0.00780 0.00780 2.78772 R5 2.65968 -0.00046 0.00000 -0.00244 -0.00241 2.65727 R6 2.58902 -0.00140 0.00000 -0.00508 -0.00503 2.58399 R7 2.72873 -0.00047 0.00000 -0.00229 -0.00224 2.72649 R8 2.56699 0.00014 0.00000 0.00090 0.00089 2.56788 R9 2.04084 -0.00025 0.00000 -0.00080 -0.00080 2.04004 R10 2.57807 0.00058 0.00000 0.00108 0.00101 2.57909 R11 2.56613 0.00023 0.00000 0.00143 0.00140 2.56753 R12 2.03938 -0.00002 0.00000 -0.00008 -0.00008 2.03930 R13 2.04349 -0.00006 0.00000 -0.00011 -0.00011 2.04338 R14 2.63321 0.00026 0.00000 -0.00022 -0.00026 2.63295 R15 2.04682 -0.00006 0.00000 0.00004 0.00004 2.04686 R16 2.63399 0.00043 0.00000 0.00111 0.00107 2.63507 R17 2.77543 0.00016 0.00000 0.00034 0.00034 2.77577 R18 2.62662 0.00008 0.00000 0.00041 0.00041 2.62704 R19 2.04666 -0.00001 0.00000 -0.00011 -0.00011 2.04655 R20 2.05201 0.00005 0.00000 0.00016 0.00016 2.05217 R21 2.32737 -0.00021 0.00000 0.00005 0.00005 2.32741 R22 2.32741 -0.00027 0.00000 -0.00014 -0.00014 2.32726 A1 2.11458 -0.00037 0.00000 -0.00317 -0.00314 2.11145 A2 2.08161 0.00004 0.00000 -0.00054 -0.00056 2.08104 A3 2.08698 0.00033 0.00000 0.00373 0.00371 2.09068 A4 2.10846 -0.00031 0.00000 0.00031 -0.00020 2.10826 A5 2.06526 0.00106 0.00000 0.00770 0.00733 2.07258 A6 2.10375 -0.00050 0.00000 -0.00238 -0.00289 2.10086 A7 2.21382 -0.00016 0.00000 0.00503 0.00450 2.21832 A8 2.22627 -0.00082 0.00000 -0.00427 -0.00485 2.22141 A9 1.83257 0.00133 0.00000 0.00717 0.00679 1.83937 A10 1.93816 -0.00052 0.00000 -0.00283 -0.00279 1.93536 A11 2.32176 0.00006 0.00000 -0.00048 -0.00052 2.32124 A12 2.02295 0.00045 0.00000 0.00353 0.00350 2.02645 A13 1.86483 0.00007 0.00000 0.00034 0.00024 1.86506 A14 1.92801 -0.00009 0.00000 0.00131 0.00121 1.92922 A15 2.01959 0.00012 0.00000 -0.00169 -0.00166 2.01793 A16 2.33557 -0.00002 0.00000 0.00043 0.00046 2.33603 A17 1.85955 -0.00068 0.00000 -0.00410 -0.00409 1.85546 A18 2.21043 0.00028 0.00000 -0.00026 -0.00029 2.21014 A19 2.21246 0.00042 0.00000 0.00475 0.00472 2.21718 A20 2.07279 -0.00022 0.00000 -0.00098 -0.00102 2.07177 A21 2.12412 0.00005 0.00000 0.00135 0.00136 2.12548 A22 2.08606 0.00017 0.00000 -0.00027 -0.00026 2.08580 A23 2.12429 0.00020 0.00000 0.00245 0.00238 2.12666 A24 2.07940 -0.00006 0.00000 -0.00196 -0.00193 2.07747 A25 2.07943 -0.00013 0.00000 -0.00042 -0.00040 2.07903 A26 2.07362 -0.00014 0.00000 -0.00088 -0.00091 2.07271 A27 2.08591 0.00013 0.00000 0.00013 0.00014 2.08605 A28 2.12365 0.00001 0.00000 0.00076 0.00077 2.12442 A29 2.11416 -0.00047 0.00000 -0.00340 -0.00337 2.11079 A30 2.08276 0.00018 0.00000 0.00051 0.00047 2.08323 A31 2.08600 0.00029 0.00000 0.00312 0.00308 2.08909 A32 2.05451 -0.00002 0.00000 -0.00025 -0.00025 2.05426 A33 2.05458 -0.00000 0.00000 -0.00137 -0.00137 2.05322 A34 2.17409 0.00002 0.00000 0.00162 0.00162 2.17570 D1 3.09171 0.00125 0.00000 0.02427 0.02438 3.11609 D2 0.06426 -0.00127 0.00000 -0.03148 -0.03157 0.03269 D3 -0.04252 0.00130 0.00000 0.02215 0.02224 -0.02027 D4 -3.06997 -0.00122 0.00000 -0.03359 -0.03370 -3.10367 D5 -0.03442 0.00059 0.00000 0.01422 0.01419 -0.02023 D6 3.12958 0.00036 0.00000 0.00945 0.00942 3.13901 D7 3.09978 0.00055 0.00000 0.01633 0.01632 3.11610 D8 -0.01940 0.00032 0.00000 0.01156 0.01155 -0.00784 D9 1.04719 -0.00462 0.00000 0.00000 0.00001 1.04720 D10 -2.27355 -0.00155 0.00000 0.06772 0.06770 -2.20585 D11 -2.21105 -0.00194 0.00000 0.05763 0.05753 -2.15352 D12 0.75139 0.00113 0.00000 0.12535 0.12522 0.87661 D13 -0.05639 0.00124 0.00000 0.03097 0.03106 -0.02533 D14 3.10960 0.00107 0.00000 0.02012 0.02022 3.12982 D15 -3.08416 -0.00128 0.00000 -0.02479 -0.02482 -3.10899 D16 0.08183 -0.00145 0.00000 -0.03565 -0.03566 0.04616 D17 3.04520 0.00068 0.00000 0.02571 0.02596 3.07116 D18 -0.06732 0.00092 0.00000 0.01535 0.01554 -0.05178 D19 0.05038 -0.00168 0.00000 -0.02880 -0.02888 0.02150 D20 -3.06214 -0.00144 0.00000 -0.03916 -0.03930 -3.10145 D21 -3.04672 -0.00066 0.00000 -0.02596 -0.02585 -3.07257 D22 0.13427 -0.00113 0.00000 -0.03637 -0.03627 0.09800 D23 -0.05331 0.00180 0.00000 0.03013 0.03019 -0.02312 D24 3.12768 0.00133 0.00000 0.01972 0.01977 -3.13574 D25 -0.02812 0.00094 0.00000 0.01657 0.01656 -0.01156 D26 3.08984 0.00074 0.00000 0.02494 0.02500 3.11484 D27 -0.00816 0.00031 0.00000 0.00403 0.00402 -0.00413 D28 3.13871 -0.00050 0.00000 -0.00453 -0.00448 3.13423 D29 0.03861 -0.00136 0.00000 -0.02162 -0.02156 0.01705 D30 3.14074 -0.00089 0.00000 -0.01134 -0.01123 3.12951 D31 -3.10957 -0.00035 0.00000 -0.01093 -0.01093 -3.12050 D32 -0.00744 0.00011 0.00000 -0.00065 -0.00060 -0.00804 D33 -0.00479 0.00019 0.00000 0.00477 0.00475 -0.00004 D34 -3.13383 -0.00006 0.00000 -0.00116 -0.00116 -3.13499 D35 3.11489 0.00042 0.00000 0.00946 0.00943 3.12432 D36 -0.01415 0.00016 0.00000 0.00352 0.00351 -0.01064 D37 0.01241 -0.00022 0.00000 -0.00524 -0.00523 0.00717 D38 -3.12968 -0.00038 0.00000 -0.00828 -0.00825 -3.13792 D39 3.14145 0.00004 0.00000 0.00068 0.00068 -3.14106 D40 -0.00063 -0.00012 0.00000 -0.00236 -0.00234 -0.00297 D41 3.13107 0.00012 0.00000 0.00255 0.00253 3.13361 D42 -0.01111 0.00012 0.00000 0.00324 0.00322 -0.00789 D43 0.00170 -0.00013 0.00000 -0.00325 -0.00324 -0.00154 D44 -3.14048 -0.00013 0.00000 -0.00256 -0.00255 3.14015 D45 0.01902 -0.00055 0.00000 -0.01325 -0.01320 0.00582 D46 3.13617 -0.00037 0.00000 -0.00241 -0.00236 3.13381 D47 -3.12208 -0.00038 0.00000 -0.01014 -0.01011 -3.13219 D48 -0.00492 -0.00021 0.00000 0.00070 0.00073 -0.00420 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.168649 0.001800 NO RMS Displacement 0.035487 0.001200 NO Predicted change in Energy=-3.500049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038293 -0.108469 0.040393 2 6 0 0.072399 0.315671 1.376022 3 6 0 1.308719 0.076368 2.144432 4 6 0 2.564637 0.528738 1.848137 5 8 0 3.445261 0.188519 2.825513 6 6 0 2.737875 -0.484897 3.778811 7 6 0 1.428414 -0.572935 3.427297 8 1 0 0.636544 -1.057954 3.981313 9 1 0 3.309127 -0.830368 4.626683 10 1 0 2.967058 1.096140 1.022590 11 6 0 -1.213056 0.088338 -0.678355 12 6 0 -2.293659 0.694788 -0.041334 13 6 0 -2.227024 1.106282 1.289317 14 6 0 -1.043302 0.910438 1.991468 15 1 0 -0.972220 1.231714 3.026379 16 1 0 -3.091060 1.570786 1.748164 17 7 0 -3.540315 0.898488 -0.790962 18 8 0 -4.482654 1.428968 -0.201502 19 8 0 -3.568602 0.526321 -1.964577 20 1 0 -1.311786 -0.231065 -1.708622 21 1 0 0.806568 -0.600771 -0.431357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405722 0.000000 3 C 2.505112 1.475197 0.000000 4 C 3.232524 2.545493 1.367391 0.000000 5 O 4.469926 3.673334 2.245275 1.358864 0.000000 6 C 4.671678 3.676828 2.242476 2.187457 1.364793 7 C 3.719957 2.614599 1.442797 2.235717 2.238219 8 H 4.109474 2.998774 2.261114 3.284140 3.283056 9 H 5.723671 4.728277 3.314418 3.181470 2.073856 10 H 3.383479 3.018791 2.246899 1.079544 2.074363 11 C 1.391187 2.434039 3.785185 4.565970 5.829841 12 C 2.395533 2.784036 4.258772 5.215429 6.435084 13 C 2.797495 2.433091 3.780664 4.858585 5.947856 14 C 2.419692 1.406169 2.500215 3.630904 4.622120 15 H 3.403590 2.157323 2.704688 3.793651 4.543428 16 H 3.880177 3.423636 4.663515 5.751762 6.767188 17 N 3.737549 4.252905 5.727614 6.661231 7.898178 18 O 4.708988 4.947375 6.393194 7.394304 8.576325 19 O 4.109251 4.945793 6.393330 7.221731 8.500196 20 H 2.166995 3.424897 4.669860 5.315495 6.585129 21 H 1.085678 2.155339 2.710232 3.092359 4.265311 6 7 8 9 10 6 C 0.000000 7 C 1.358676 0.000000 8 H 2.187463 1.081312 0.000000 9 H 1.079151 2.245412 2.758803 0.000000 10 H 3.185742 3.306940 4.338832 4.100967 0.000000 11 C 5.983710 4.926564 5.142715 7.031187 4.624093 12 C 6.426623 5.243315 5.276351 7.450348 5.382208 13 C 5.777512 4.555541 4.486734 6.748154 5.200936 14 C 4.408952 3.220463 3.264343 5.377583 4.129916 15 H 4.156647 3.029941 2.956789 5.014288 4.421704 16 H 6.505832 5.276427 5.078608 7.417129 6.119849 17 N 7.887474 6.681846 6.636899 8.902510 6.758251 18 O 8.464148 7.219177 7.063066 9.440752 7.556943 19 O 8.589570 7.433091 7.452971 9.622290 7.208517 20 H 6.824669 5.831230 6.070840 7.864356 5.246857 21 H 4.633453 3.908539 4.439547 5.647945 3.108245 11 12 13 14 15 11 C 0.000000 12 C 1.393298 0.000000 13 C 2.436406 1.394417 0.000000 14 C 2.798682 2.396284 1.390168 0.000000 15 H 3.884632 3.383097 2.146543 1.085961 0.000000 16 H 3.407719 2.146049 1.082988 2.165310 2.497656 17 N 2.466811 1.468874 2.468902 3.738601 4.612835 18 O 3.565802 2.314384 2.722964 4.111828 4.772972 19 O 2.719336 2.313596 3.567073 4.709031 5.669957 20 H 1.083151 2.145025 3.407903 3.881467 4.967420 21 H 2.148199 3.382602 3.882966 3.402330 4.298607 16 17 18 19 20 16 H 0.000000 17 N 2.664766 0.000000 18 O 2.399551 1.231614 0.000000 19 O 3.886309 1.231535 2.181443 0.000000 20 H 4.285074 2.661641 3.883494 2.394236 0.000000 21 H 4.965629 4.612210 5.669967 4.771080 2.501102 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7872342 0.2963006 0.2768077 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.7471468946 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.15D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000319 -0.002881 0.005156 Rot= 0.999999 0.001418 0.000411 0.000047 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.579365305 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001142595 0.003005660 -0.001043084 2 6 -0.001081580 -0.006444102 0.000441943 3 6 -0.000737193 0.006406020 0.002646297 4 6 0.000244090 -0.002894346 -0.002433930 5 8 -0.000101656 -0.000320174 0.000422170 6 6 0.000361546 0.000126878 0.000212913 7 6 0.000194072 0.000118951 -0.000236909 8 1 0.000178094 -0.000002477 0.000000470 9 1 -0.000052457 -0.000159372 0.000026033 10 1 0.000055794 0.000055399 0.000078563 11 6 0.000140010 -0.000173102 -0.000061996 12 6 0.000226247 0.000038470 0.000277788 13 6 -0.000153874 0.000086220 -0.000166963 14 6 -0.000050323 -0.000002468 0.000128834 15 1 -0.000000541 0.000060539 -0.000108486 16 1 -0.000006581 0.000034504 0.000008934 17 7 -0.000158699 -0.000041508 0.000008300 18 8 0.000177489 -0.000178489 -0.000461443 19 8 -0.000468797 0.000280587 0.000239620 20 1 0.000136101 0.000062292 0.000089433 21 1 -0.000044337 -0.000059482 -0.000068488 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444102 RMS 0.001373822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168202 RMS 0.000503520 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 6 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-04 DEPred=-3.50D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.2009D+00 5.9934D-01 Trust test= 1.01D+00 RLast= 2.00D-01 DXMaxT set to 7.14D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.00949 0.01450 0.01559 0.01764 Eigenvalues --- 0.01816 0.01851 0.02047 0.02094 0.02152 Eigenvalues --- 0.02254 0.02323 0.02426 0.02612 0.04888 Eigenvalues --- 0.05222 0.11085 0.13387 0.14929 0.15784 Eigenvalues --- 0.15973 0.16010 0.16028 0.16076 0.21897 Eigenvalues --- 0.22080 0.22420 0.23171 0.23473 0.24569 Eigenvalues --- 0.24805 0.25141 0.29109 0.31115 0.35085 Eigenvalues --- 0.35317 0.35600 0.35745 0.35822 0.36041 Eigenvalues --- 0.36114 0.36522 0.37295 0.38113 0.40368 Eigenvalues --- 0.42436 0.43617 0.44586 0.45753 0.46212 Eigenvalues --- 0.49652 0.50024 0.51514 0.53610 0.88100 Eigenvalues --- 0.907391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64352967D-05 EMin= 4.01151381D-03 Quartic linear search produced a step of 0.05905. Iteration 1 RMS(Cart)= 0.00669987 RMS(Int)= 0.00001858 Iteration 2 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000952 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65643 0.00007 -0.00021 0.00035 0.00014 2.65657 R2 2.62896 -0.00001 0.00009 0.00022 0.00031 2.62928 R3 2.05163 0.00002 -0.00002 0.00004 0.00001 2.05165 R4 2.78772 -0.00005 0.00046 -0.00043 0.00003 2.78775 R5 2.65727 0.00017 -0.00014 0.00050 0.00036 2.65764 R6 2.58399 -0.00008 -0.00030 0.00002 -0.00027 2.58373 R7 2.72649 0.00007 -0.00013 0.00006 -0.00006 2.72643 R8 2.56788 0.00049 0.00005 0.00140 0.00145 2.56933 R9 2.04004 -0.00001 -0.00005 -0.00010 -0.00015 2.03990 R10 2.57909 -0.00026 0.00006 -0.00091 -0.00085 2.57823 R11 2.56753 0.00003 0.00008 0.00016 0.00024 2.56777 R12 2.03930 0.00004 -0.00000 0.00017 0.00017 2.03947 R13 2.04338 -0.00013 -0.00001 -0.00035 -0.00036 2.04303 R14 2.63295 0.00026 -0.00002 0.00042 0.00040 2.63335 R15 2.04686 -0.00012 0.00000 -0.00031 -0.00030 2.04655 R16 2.63507 -0.00007 0.00006 -0.00021 -0.00015 2.63492 R17 2.77577 0.00050 0.00002 0.00167 0.00169 2.77745 R18 2.62704 0.00015 0.00002 0.00046 0.00048 2.62752 R19 2.04655 0.00002 -0.00001 0.00009 0.00009 2.04664 R20 2.05217 -0.00009 0.00001 -0.00012 -0.00011 2.05206 R21 2.32741 -0.00043 0.00000 -0.00054 -0.00054 2.32688 R22 2.32726 -0.00030 -0.00001 -0.00045 -0.00045 2.32681 A1 2.11145 0.00005 -0.00019 0.00037 0.00019 2.11163 A2 2.08104 0.00006 -0.00003 0.00053 0.00049 2.08153 A3 2.09068 -0.00011 0.00022 -0.00090 -0.00068 2.09000 A4 2.10826 0.00010 -0.00001 0.00048 0.00043 2.10869 A5 2.07258 -0.00009 0.00043 -0.00072 -0.00031 2.07227 A6 2.10086 0.00006 -0.00017 0.00042 0.00021 2.10107 A7 2.21832 -0.00010 0.00027 -0.00046 -0.00024 2.21808 A8 2.22141 0.00033 -0.00029 0.00197 0.00164 2.22305 A9 1.83937 -0.00012 0.00040 -0.00110 -0.00073 1.83864 A10 1.93536 -0.00012 -0.00016 0.00006 -0.00010 1.93526 A11 2.32124 0.00014 -0.00003 0.00082 0.00079 2.32203 A12 2.02645 -0.00002 0.00021 -0.00093 -0.00073 2.02572 A13 1.86506 0.00019 0.00001 0.00056 0.00057 1.86563 A14 1.92922 -0.00023 0.00007 -0.00110 -0.00103 1.92818 A15 2.01793 0.00023 -0.00010 0.00147 0.00137 2.01931 A16 2.33603 -0.00000 0.00003 -0.00038 -0.00036 2.33567 A17 1.85546 0.00029 -0.00024 0.00156 0.00133 1.85679 A18 2.21014 -0.00002 -0.00002 -0.00005 -0.00007 2.21007 A19 2.21718 -0.00027 0.00028 -0.00158 -0.00130 2.21588 A20 2.07177 0.00006 -0.00006 0.00006 -0.00000 2.07177 A21 2.12548 -0.00014 0.00008 -0.00077 -0.00069 2.12478 A22 2.08580 0.00009 -0.00002 0.00075 0.00074 2.08654 A23 2.12666 -0.00008 0.00014 -0.00015 -0.00001 2.12665 A24 2.07747 0.00035 -0.00011 0.00144 0.00132 2.07879 A25 2.07903 -0.00027 -0.00002 -0.00129 -0.00131 2.07773 A26 2.07271 0.00003 -0.00005 0.00000 -0.00005 2.07266 A27 2.08605 -0.00001 0.00001 -0.00000 0.00000 2.08606 A28 2.12442 -0.00002 0.00005 -0.00000 0.00004 2.12446 A29 2.11079 0.00006 -0.00020 0.00041 0.00022 2.11101 A30 2.08323 -0.00000 0.00003 -0.00007 -0.00005 2.08318 A31 2.08909 -0.00005 0.00018 -0.00040 -0.00022 2.08887 A32 2.05426 0.00006 -0.00001 0.00007 0.00006 2.05432 A33 2.05322 0.00057 -0.00008 0.00191 0.00183 2.05505 A34 2.17570 -0.00063 0.00010 -0.00198 -0.00189 2.17382 D1 3.11609 0.00070 0.00144 0.00391 0.00536 3.12145 D2 0.03269 -0.00056 -0.00186 0.00044 -0.00143 0.03126 D3 -0.02027 0.00078 0.00131 0.00528 0.00660 -0.01367 D4 -3.10367 -0.00048 -0.00199 0.00181 -0.00019 -3.10386 D5 -0.02023 0.00026 0.00084 0.00075 0.00158 -0.01865 D6 3.13901 0.00012 0.00056 -0.00206 -0.00151 3.13750 D7 3.11610 0.00018 0.00096 -0.00062 0.00034 3.11644 D8 -0.00784 0.00004 0.00068 -0.00343 -0.00275 -0.01060 D9 1.04720 -0.00317 0.00000 0.00000 -0.00000 1.04720 D10 -2.20585 -0.00166 0.00400 0.00545 0.00945 -2.19640 D11 -2.15352 -0.00189 0.00340 0.00349 0.00688 -2.14664 D12 0.87661 -0.00039 0.00739 0.00895 0.01634 0.89294 D13 -0.02533 0.00053 0.00183 -0.00153 0.00030 -0.02503 D14 3.12982 0.00054 0.00119 0.00316 0.00436 3.13418 D15 -3.10899 -0.00073 -0.00147 -0.00500 -0.00646 -3.11545 D16 0.04616 -0.00072 -0.00211 -0.00030 -0.00241 0.04376 D17 3.07116 0.00077 0.00153 0.00502 0.00656 3.07772 D18 -0.05178 0.00080 0.00092 0.00839 0.00931 -0.04247 D19 0.02150 -0.00049 -0.00171 0.00036 -0.00135 0.02015 D20 -3.10145 -0.00047 -0.00232 0.00373 0.00141 -3.10004 D21 -3.07257 -0.00075 -0.00153 -0.00505 -0.00658 -3.07915 D22 0.09800 -0.00075 -0.00214 -0.00290 -0.00504 0.09296 D23 -0.02312 0.00049 0.00178 -0.00055 0.00123 -0.02189 D24 -3.13574 0.00049 0.00117 0.00160 0.00277 -3.13297 D25 -0.01156 0.00029 0.00098 -0.00006 0.00091 -0.01065 D26 3.11484 0.00027 0.00148 -0.00279 -0.00131 3.11353 D27 -0.00413 0.00004 0.00024 -0.00031 -0.00007 -0.00420 D28 3.13423 -0.00022 -0.00026 -0.00285 -0.00311 3.13112 D29 0.01705 -0.00034 -0.00127 0.00054 -0.00073 0.01632 D30 3.12951 -0.00032 -0.00066 -0.00159 -0.00224 3.12727 D31 -3.12050 -0.00001 -0.00065 0.00371 0.00307 -3.11744 D32 -0.00804 0.00000 -0.00004 0.00158 0.00155 -0.00649 D33 -0.00004 0.00008 0.00028 -0.00091 -0.00063 -0.00067 D34 -3.13499 -0.00004 -0.00007 -0.00131 -0.00138 -3.13637 D35 3.12432 0.00021 0.00056 0.00182 0.00238 3.12670 D36 -0.01064 0.00009 0.00021 0.00142 0.00163 -0.00901 D37 0.00717 -0.00010 -0.00031 -0.00016 -0.00046 0.00671 D38 -3.13792 -0.00020 -0.00049 -0.00104 -0.00153 -3.13945 D39 -3.14106 0.00001 0.00004 0.00025 0.00029 -3.14077 D40 -0.00297 -0.00008 -0.00014 -0.00063 -0.00077 -0.00374 D41 3.13361 0.00009 0.00015 0.00054 0.00069 3.13430 D42 -0.00789 0.00002 0.00019 -0.00047 -0.00028 -0.00817 D43 -0.00154 -0.00002 -0.00019 0.00015 -0.00004 -0.00157 D44 3.14015 -0.00009 -0.00015 -0.00086 -0.00101 3.13914 D45 0.00582 -0.00021 -0.00078 0.00140 0.00062 0.00644 D46 3.13381 -0.00021 -0.00014 -0.00331 -0.00344 3.13037 D47 -3.13219 -0.00011 -0.00060 0.00231 0.00171 -3.13048 D48 -0.00420 -0.00012 0.00004 -0.00240 -0.00236 -0.00656 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.025490 0.001800 NO RMS Displacement 0.006710 0.001200 NO Predicted change in Energy=-9.327987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039975 -0.114030 0.044392 2 6 0 0.069671 0.312386 1.379464 3 6 0 1.306915 0.078982 2.148232 4 6 0 2.560848 0.535786 1.850987 5 8 0 3.445064 0.193199 2.825357 6 6 0 2.742653 -0.487102 3.776798 7 6 0 1.432722 -0.577075 3.427031 8 1 0 0.644622 -1.069150 3.979831 9 1 0 3.316628 -0.838030 4.620694 10 1 0 2.960191 1.109629 1.028503 11 6 0 -1.213603 0.083039 -0.676458 12 6 0 -2.293801 0.693954 -0.042563 13 6 0 -2.228074 1.108865 1.286990 14 6 0 -1.045787 0.911446 1.991620 15 1 0 -0.974509 1.238290 3.024711 16 1 0 -3.091185 1.578039 1.742925 17 7 0 -3.540114 0.900480 -0.793738 18 8 0 -4.480678 1.435514 -0.206157 19 8 0 -3.570920 0.527475 -1.966770 20 1 0 -1.310129 -0.237136 -1.706525 21 1 0 0.804094 -0.609460 -0.425511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405798 0.000000 3 C 2.505495 1.475214 0.000000 4 C 3.232696 2.545232 1.367250 0.000000 5 O 4.469189 3.673975 2.245712 1.359633 0.000000 6 C 4.670444 3.678482 2.243663 2.188173 1.364342 7 C 3.718264 2.615642 1.442763 2.234960 2.237153 8 H 4.107141 3.000187 2.260884 3.283249 3.281587 9 H 5.721319 4.729879 3.315558 3.182743 2.074407 10 H 3.386268 3.018920 2.247075 1.079467 2.074519 11 C 1.391354 2.434380 3.785750 4.565023 5.829067 12 C 2.395858 2.784556 4.259452 5.213268 6.435083 13 C 2.797731 2.433631 3.781342 4.855953 5.948908 14 C 2.419701 1.406362 2.500546 3.628872 4.623715 15 H 3.403590 2.157417 2.705015 3.790764 4.545831 16 H 3.880464 3.424177 4.664197 5.748343 6.768456 17 N 3.739340 4.254316 5.729200 6.659527 7.898784 18 O 4.709958 4.947856 6.393712 7.390834 8.576176 19 O 4.113864 4.949489 6.397473 7.223151 8.502955 20 H 2.166601 3.424785 4.669904 5.313922 6.582933 21 H 1.085685 2.155716 2.711260 3.095192 4.264636 6 7 8 9 10 6 C 0.000000 7 C 1.358805 0.000000 8 H 2.186719 1.081124 0.000000 9 H 1.079240 2.245446 2.757488 0.000000 10 H 3.185906 3.306217 4.338119 4.101738 0.000000 11 C 5.984022 4.927211 5.144081 7.030731 4.623996 12 C 6.430263 5.247912 5.284177 7.454519 5.378141 13 C 5.783976 4.563288 4.499725 6.756308 5.194700 14 C 4.415323 3.227864 3.276161 5.385477 4.124892 15 H 4.166522 3.041739 2.976260 5.027138 4.413985 16 H 6.514224 5.286442 5.095843 7.428258 6.111380 17 N 7.892296 6.687836 6.646685 8.908052 6.754130 18 O 8.469763 7.226262 7.075630 9.448040 7.549643 19 O 8.595298 7.439728 7.462042 9.627959 7.208743 20 H 6.823076 5.830282 6.070251 7.861403 5.246884 21 H 4.629512 3.903626 4.432131 5.641742 3.117399 11 12 13 14 15 11 C 0.000000 12 C 1.393509 0.000000 13 C 2.436513 1.394339 0.000000 14 C 2.798760 2.396402 1.390424 0.000000 15 H 3.884640 3.383047 2.146591 1.085904 0.000000 16 H 3.407896 2.146019 1.083034 2.165606 2.497744 17 N 2.468727 1.469766 2.468663 3.738984 4.612700 18 O 3.567092 2.314974 2.722207 4.111367 4.771858 19 O 2.723852 2.315453 3.567661 4.710900 5.671111 20 H 1.082990 2.145532 3.408148 3.881416 4.967305 21 H 2.147937 3.382676 3.883213 3.402607 4.299028 16 17 18 19 20 16 H 0.000000 17 N 2.663697 0.000000 18 O 2.397899 1.231330 0.000000 19 O 3.885315 1.231295 2.179898 0.000000 20 H 4.285525 2.664617 3.886031 2.400735 0.000000 21 H 4.965931 4.613855 5.670878 4.775861 2.499913 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7884854 0.2960028 0.2767020 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.6060623164 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.15D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000451 0.000058 0.000187 Rot= 1.000000 0.000202 0.000075 0.000132 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.579373673 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001010549 0.002755624 -0.000952426 2 6 -0.001277439 -0.005736745 0.000400581 3 6 -0.000392240 0.005715148 0.002607050 4 6 0.000662315 -0.002818866 -0.001941305 5 8 -0.000014369 0.000029537 -0.000047784 6 6 -0.000069536 0.000070479 -0.000129173 7 6 -0.000043719 -0.000063864 0.000032600 8 1 -0.000005411 -0.000006885 0.000066372 9 1 -0.000048120 -0.000022080 -0.000018560 10 1 0.000049235 0.000022579 -0.000004211 11 6 -0.000012313 0.000077303 0.000079226 12 6 0.000017462 -0.000044457 0.000055058 13 6 0.000040795 -0.000007026 -0.000022720 14 6 -0.000009152 0.000096853 -0.000067081 15 1 -0.000026366 -0.000049077 -0.000029144 16 1 0.000022789 -0.000013202 0.000007858 17 7 -0.000127005 0.000082150 -0.000100416 18 8 0.000027881 -0.000007567 0.000079509 19 8 0.000169005 -0.000073953 0.000041347 20 1 0.000011794 -0.000030541 -0.000024029 21 1 0.000013844 0.000024589 -0.000032752 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736745 RMS 0.001235433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003044598 RMS 0.000461773 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 6 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.37D-06 DEPred=-9.33D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 1.2009D+00 8.8251D-02 Trust test= 8.97D-01 RLast= 2.94D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 Eigenvalues --- 0.00401 0.00868 0.01446 0.01568 0.01763 Eigenvalues --- 0.01822 0.01879 0.02053 0.02090 0.02158 Eigenvalues --- 0.02226 0.02323 0.02463 0.02641 0.04889 Eigenvalues --- 0.05225 0.11141 0.13046 0.14871 0.15717 Eigenvalues --- 0.15967 0.16009 0.16036 0.16076 0.21898 Eigenvalues --- 0.22214 0.22260 0.23078 0.23750 0.24764 Eigenvalues --- 0.24812 0.25693 0.29196 0.32232 0.35289 Eigenvalues --- 0.35317 0.35613 0.35776 0.35924 0.36086 Eigenvalues --- 0.36163 0.36514 0.37599 0.39116 0.40360 Eigenvalues --- 0.42475 0.44100 0.44686 0.45855 0.46292 Eigenvalues --- 0.49908 0.50722 0.51449 0.53828 0.87987 Eigenvalues --- 0.907851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.32162803D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05128 -0.05128 Iteration 1 RMS(Cart)= 0.00103368 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65657 -0.00007 0.00001 -0.00018 -0.00017 2.65640 R2 2.62928 -0.00013 0.00002 -0.00020 -0.00019 2.62909 R3 2.05165 0.00001 0.00000 0.00004 0.00004 2.05168 R4 2.78775 -0.00005 0.00000 -0.00009 -0.00009 2.78766 R5 2.65764 -0.00002 0.00002 -0.00005 -0.00004 2.65760 R6 2.58373 0.00007 -0.00001 0.00014 0.00013 2.58386 R7 2.72643 -0.00006 -0.00000 -0.00007 -0.00008 2.72635 R8 2.56933 -0.00009 0.00007 -0.00011 -0.00003 2.56930 R9 2.03990 0.00003 -0.00001 0.00009 0.00008 2.03998 R10 2.57823 0.00006 -0.00004 0.00001 -0.00004 2.57820 R11 2.56777 -0.00007 0.00001 -0.00016 -0.00014 2.56763 R12 2.03947 -0.00003 0.00001 -0.00008 -0.00007 2.03940 R13 2.04303 0.00004 -0.00002 0.00010 0.00009 2.04311 R14 2.63335 -0.00009 0.00002 -0.00023 -0.00021 2.63314 R15 2.04655 0.00003 -0.00002 0.00007 0.00005 2.04661 R16 2.63492 -0.00005 -0.00001 -0.00012 -0.00012 2.63479 R17 2.77745 -0.00007 0.00009 -0.00009 -0.00000 2.77745 R18 2.62752 -0.00006 0.00002 -0.00014 -0.00012 2.62740 R19 2.04664 -0.00002 0.00000 -0.00006 -0.00005 2.04659 R20 2.05206 -0.00004 -0.00001 -0.00011 -0.00012 2.05194 R21 2.32688 0.00001 -0.00003 -0.00002 -0.00004 2.32683 R22 2.32681 -0.00002 -0.00002 -0.00004 -0.00006 2.32675 A1 2.11163 -0.00001 0.00001 0.00003 0.00004 2.11167 A2 2.08153 0.00002 0.00003 0.00016 0.00019 2.08172 A3 2.09000 -0.00001 -0.00004 -0.00019 -0.00022 2.08978 A4 2.10869 -0.00003 0.00002 -0.00016 -0.00014 2.10855 A5 2.07227 0.00002 -0.00002 -0.00007 -0.00009 2.07219 A6 2.10107 0.00006 0.00001 0.00024 0.00025 2.10132 A7 2.21808 -0.00014 -0.00001 -0.00064 -0.00065 2.21743 A8 2.22305 0.00007 0.00008 0.00021 0.00030 2.22334 A9 1.83864 0.00016 -0.00004 0.00047 0.00043 1.83907 A10 1.93526 -0.00011 -0.00001 -0.00031 -0.00032 1.93494 A11 2.32203 0.00009 0.00004 0.00049 0.00053 2.32256 A12 2.02572 0.00002 -0.00004 -0.00017 -0.00021 2.02551 A13 1.86563 -0.00001 0.00003 -0.00008 -0.00005 1.86559 A14 1.92818 0.00012 -0.00005 0.00044 0.00039 1.92857 A15 2.01931 -0.00002 0.00007 0.00006 0.00013 2.01944 A16 2.33567 -0.00010 -0.00002 -0.00050 -0.00052 2.33515 A17 1.85679 -0.00015 0.00007 -0.00052 -0.00045 1.85633 A18 2.21007 0.00013 -0.00000 0.00061 0.00061 2.21068 A19 2.21588 0.00002 -0.00007 -0.00007 -0.00014 2.21574 A20 2.07177 0.00002 -0.00000 0.00003 0.00003 2.07180 A21 2.12478 -0.00003 -0.00004 -0.00017 -0.00020 2.12458 A22 2.08654 0.00002 0.00004 0.00013 0.00017 2.08670 A23 2.12665 0.00003 -0.00000 0.00003 0.00003 2.12668 A24 2.07879 -0.00016 0.00007 -0.00050 -0.00043 2.07836 A25 2.07773 0.00013 -0.00007 0.00047 0.00040 2.07813 A26 2.07266 -0.00003 -0.00000 -0.00008 -0.00008 2.07257 A27 2.08606 0.00003 0.00000 0.00013 0.00013 2.08619 A28 2.12446 -0.00000 0.00000 -0.00005 -0.00004 2.12442 A29 2.11101 -0.00001 0.00001 0.00007 0.00008 2.11109 A30 2.08318 0.00002 -0.00000 0.00007 0.00007 2.08325 A31 2.08887 -0.00000 -0.00001 -0.00011 -0.00013 2.08874 A32 2.05432 0.00002 0.00000 0.00006 0.00006 2.05438 A33 2.05505 -0.00023 0.00009 -0.00075 -0.00066 2.05440 A34 2.17382 0.00021 -0.00010 0.00069 0.00059 2.17441 D1 3.12145 0.00059 0.00027 -0.00038 -0.00010 3.12135 D2 0.03126 -0.00052 -0.00007 -0.00040 -0.00047 0.03079 D3 -0.01367 0.00065 0.00034 -0.00111 -0.00077 -0.01444 D4 -3.10386 -0.00046 -0.00001 -0.00113 -0.00114 -3.10500 D5 -0.01865 0.00022 0.00008 -0.00029 -0.00021 -0.01886 D6 3.13750 0.00015 -0.00008 0.00026 0.00018 3.13768 D7 3.11644 0.00016 0.00002 0.00044 0.00046 3.11690 D8 -0.01060 0.00009 -0.00014 0.00099 0.00085 -0.00974 D9 1.04720 -0.00304 -0.00000 0.00000 -0.00000 1.04720 D10 -2.19640 -0.00166 0.00048 0.00064 0.00112 -2.19528 D11 -2.14664 -0.00192 0.00035 0.00001 0.00036 -2.14628 D12 0.89294 -0.00054 0.00084 0.00065 0.00149 0.89443 D13 -0.02503 0.00053 0.00002 0.00071 0.00072 -0.02430 D14 3.13418 0.00042 0.00022 -0.00103 -0.00081 3.13337 D15 -3.11545 -0.00058 -0.00033 0.00070 0.00037 -3.11508 D16 0.04376 -0.00068 -0.00012 -0.00104 -0.00116 0.04259 D17 3.07772 0.00066 0.00034 0.00058 0.00092 3.07864 D18 -0.04247 0.00069 0.00048 0.00051 0.00098 -0.04148 D19 0.02015 -0.00048 -0.00007 0.00005 -0.00001 0.02013 D20 -3.10004 -0.00045 0.00007 -0.00002 0.00005 -3.09999 D21 -3.07915 -0.00065 -0.00034 -0.00056 -0.00089 -3.08004 D22 0.09296 -0.00072 -0.00026 -0.00110 -0.00136 0.09160 D23 -0.02189 0.00048 0.00006 -0.00008 -0.00002 -0.02191 D24 -3.13297 0.00041 0.00014 -0.00062 -0.00048 -3.13345 D25 -0.01065 0.00029 0.00005 0.00000 0.00005 -0.01060 D26 3.11353 0.00027 -0.00007 0.00007 0.00000 3.11354 D27 -0.00420 0.00003 -0.00000 -0.00005 -0.00006 -0.00426 D28 3.13112 -0.00016 -0.00016 -0.00016 -0.00032 3.13079 D29 0.01632 -0.00032 -0.00004 0.00008 0.00004 0.01637 D30 3.12727 -0.00025 -0.00012 0.00064 0.00053 3.12779 D31 -3.11744 -0.00009 0.00016 0.00021 0.00037 -3.11707 D32 -0.00649 -0.00001 0.00008 0.00077 0.00085 -0.00564 D33 -0.00067 0.00009 -0.00003 0.00070 0.00067 0.00000 D34 -3.13637 -0.00001 -0.00007 0.00058 0.00051 -3.13586 D35 3.12670 0.00016 0.00012 0.00016 0.00028 3.12698 D36 -0.00901 0.00006 0.00008 0.00004 0.00013 -0.00888 D37 0.00671 -0.00009 -0.00002 -0.00040 -0.00042 0.00629 D38 -3.13945 -0.00015 -0.00008 0.00013 0.00005 -3.13940 D39 -3.14077 0.00001 0.00001 -0.00028 -0.00027 -3.14104 D40 -0.00374 -0.00005 -0.00004 0.00024 0.00020 -0.00354 D41 3.13430 0.00003 0.00004 0.00041 0.00044 3.13474 D42 -0.00817 0.00007 -0.00001 0.00096 0.00095 -0.00722 D43 -0.00157 -0.00007 -0.00000 0.00029 0.00029 -0.00128 D44 3.13914 -0.00002 -0.00005 0.00085 0.00080 3.13994 D45 0.00644 -0.00023 0.00003 -0.00032 -0.00029 0.00616 D46 3.13037 -0.00012 -0.00018 0.00143 0.00125 3.13162 D47 -3.13048 -0.00016 0.00009 -0.00086 -0.00077 -3.13125 D48 -0.00656 -0.00006 -0.00012 0.00089 0.00077 -0.00579 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004720 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-6.666774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040101 -0.113678 0.045125 2 6 0 0.069410 0.312937 1.380049 3 6 0 1.306529 0.079335 2.148870 4 6 0 2.560330 0.536207 1.850863 5 8 0 3.444971 0.192762 2.824521 6 6 0 2.742863 -0.488016 3.775817 7 6 0 1.432700 -0.577627 3.427122 8 1 0 0.645000 -1.069654 3.980625 9 1 0 3.317080 -0.839982 4.619069 10 1 0 2.959589 1.110539 1.028624 11 6 0 -1.213507 0.083353 -0.675907 12 6 0 -2.293773 0.694211 -0.042321 13 6 0 -2.228138 1.109861 1.286936 14 6 0 -1.045933 0.912727 1.991657 15 1 0 -0.975160 1.239102 3.024865 16 1 0 -3.091313 1.578957 1.742768 17 7 0 -3.539874 0.899832 -0.794093 18 8 0 -4.480739 1.435253 -0.207395 19 8 0 -3.569658 0.524977 -1.966527 20 1 0 -1.309745 -0.237242 -1.705899 21 1 0 0.804101 -0.608754 -0.424957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405708 0.000000 3 C 2.505277 1.475168 0.000000 4 C 3.231917 2.544838 1.367318 0.000000 5 O 4.468185 3.673603 2.245507 1.359615 0.000000 6 C 4.669377 3.678123 2.243189 2.188104 1.364323 7 C 3.717835 2.615755 1.442722 2.235345 2.237378 8 H 4.107483 3.000977 2.261221 3.283773 3.281784 9 H 5.720065 4.729465 3.315017 3.182692 2.074444 10 H 3.385870 3.018742 2.247430 1.079510 2.074405 11 C 1.391255 2.434243 3.785494 4.564153 5.828068 12 C 2.395698 2.784446 4.259292 5.212622 6.434549 13 C 2.797616 2.433616 3.781374 4.855566 5.948900 14 C 2.419544 1.406343 2.500667 3.628598 4.623876 15 H 3.403411 2.157390 2.705279 3.791047 4.546705 16 H 3.880322 3.424111 4.664204 5.748050 6.768658 17 N 3.738971 4.254206 5.729038 6.658867 7.898252 18 O 4.709801 4.948073 6.393980 7.390627 8.576315 19 O 4.112468 4.948468 6.396271 7.221450 8.501148 20 H 2.166414 3.424593 4.669514 5.312840 6.581560 21 H 1.085705 2.155767 2.711178 3.094291 4.263300 6 7 8 9 10 6 C 0.000000 7 C 1.358730 0.000000 8 H 2.186614 1.081169 0.000000 9 H 1.079203 2.245096 2.756877 0.000000 10 H 3.185815 3.306674 4.338764 4.101662 0.000000 11 C 5.983074 4.926881 5.144586 7.029618 4.623339 12 C 6.429895 5.247972 5.285045 7.454125 5.377552 13 C 5.784341 4.563962 4.501241 6.756807 5.194155 14 C 4.415912 3.228829 3.277969 5.386201 4.124411 15 H 4.167801 3.043042 2.978045 5.028658 4.414042 16 H 6.514850 5.287210 5.097370 7.429123 6.110878 17 N 7.891958 6.687903 6.647555 8.907699 6.753497 18 O 8.470264 7.227044 7.077236 9.448673 7.549283 19 O 8.593520 7.438465 7.461555 9.626024 7.207279 20 H 6.821711 5.829646 6.070461 7.859773 5.246079 21 H 4.628162 3.903155 4.432482 5.640100 3.116888 11 12 13 14 15 11 C 0.000000 12 C 1.393396 0.000000 13 C 2.436380 1.394273 0.000000 14 C 2.798542 2.396231 1.390361 0.000000 15 H 3.884363 3.382791 2.146405 1.085840 0.000000 16 H 3.407781 2.146017 1.083006 2.165500 2.497474 17 N 2.468317 1.469765 2.468896 3.739026 4.612733 18 O 3.566783 2.314997 2.722704 4.111783 4.772323 19 O 2.722531 2.314970 3.567462 4.710282 5.670572 20 H 1.083018 2.145555 3.408108 3.881230 4.967059 21 H 2.147727 3.382448 3.883130 3.402580 4.299025 16 17 18 19 20 16 H 0.000000 17 N 2.664223 0.000000 18 O 2.398810 1.231307 0.000000 19 O 3.885686 1.231261 2.180187 0.000000 20 H 4.285541 2.664170 3.885609 2.399189 0.000000 21 H 4.965819 4.613266 5.670524 4.774050 2.499436 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7883296 0.2960389 0.2767470 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.6380554999 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000047 -0.000664 0.000046 Rot= 1.000000 0.000102 0.000006 0.000025 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) = -665.579374327 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001100133 0.002762004 -0.001012310 2 6 -0.001301836 -0.005672089 0.000431643 3 6 -0.000428009 0.005764205 0.002446328 4 6 0.000621139 -0.002871102 -0.001851283 5 8 -0.000005828 -0.000010636 0.000018979 6 6 0.000035838 0.000035342 -0.000022451 7 6 -0.000012680 0.000005548 -0.000030152 8 1 0.000005831 0.000002824 0.000007263 9 1 -0.000004057 -0.000007982 0.000001767 10 1 -0.000006946 -0.000000722 0.000003147 11 6 0.000022006 0.000001458 0.000013375 12 6 -0.000027395 0.000017135 0.000012205 13 6 -0.000004471 -0.000013435 -0.000022686 14 6 -0.000017986 -0.000011685 -0.000004983 15 1 0.000004548 0.000004215 0.000001799 16 1 0.000002739 0.000007314 0.000006972 17 7 0.000021732 -0.000008275 0.000016423 18 8 0.000002922 0.000001454 -0.000001517 19 8 -0.000015535 0.000003334 -0.000023279 20 1 0.000000078 -0.000010281 0.000003149 21 1 0.000007775 0.000001374 0.000005610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005764205 RMS 0.001230417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003033872 RMS 0.000456848 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 6 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.54D-07 DEPred=-6.67D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 4.99D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00403 0.00928 0.01446 0.01567 0.01760 Eigenvalues --- 0.01822 0.01851 0.02055 0.02093 0.02181 Eigenvalues --- 0.02216 0.02323 0.02472 0.02671 0.04862 Eigenvalues --- 0.05225 0.11171 0.12362 0.14877 0.15554 Eigenvalues --- 0.15952 0.16009 0.16026 0.16076 0.21193 Eigenvalues --- 0.21918 0.22238 0.22900 0.23527 0.24744 Eigenvalues --- 0.24960 0.25931 0.29090 0.32811 0.35303 Eigenvalues --- 0.35377 0.35612 0.35800 0.35937 0.36091 Eigenvalues --- 0.36220 0.36495 0.37754 0.39224 0.40409 Eigenvalues --- 0.42473 0.44205 0.44571 0.46002 0.46264 Eigenvalues --- 0.49644 0.50868 0.51466 0.54518 0.88081 Eigenvalues --- 0.908641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.62840592D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92498 0.05695 0.01807 Iteration 1 RMS(Cart)= 0.00025088 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65640 0.00001 0.00001 0.00004 0.00005 2.65646 R2 2.62909 -0.00001 0.00001 -0.00005 -0.00004 2.62905 R3 2.05168 0.00000 -0.00000 0.00001 0.00001 2.05170 R4 2.78766 0.00001 0.00001 -0.00002 -0.00002 2.78765 R5 2.65760 -0.00000 -0.00000 0.00002 0.00002 2.65762 R6 2.58386 -0.00000 -0.00000 0.00005 0.00005 2.58390 R7 2.72635 -0.00004 0.00001 -0.00007 -0.00006 2.72629 R8 2.56930 0.00000 -0.00002 0.00002 -0.00001 2.56929 R9 2.03998 -0.00001 -0.00000 -0.00001 -0.00001 2.03997 R10 2.57820 -0.00001 0.00002 -0.00008 -0.00006 2.57813 R11 2.56763 0.00003 0.00001 0.00003 0.00003 2.56766 R12 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 R13 2.04311 -0.00000 -0.00000 0.00000 0.00000 2.04312 R14 2.63314 0.00002 0.00001 0.00001 0.00002 2.63316 R15 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 R16 2.63479 0.00000 0.00001 -0.00004 -0.00003 2.63477 R17 2.77745 -0.00000 -0.00003 0.00002 -0.00001 2.77745 R18 2.62740 0.00001 0.00000 0.00002 0.00002 2.62742 R19 2.04659 0.00000 0.00000 0.00001 0.00001 2.04659 R20 2.05194 0.00000 0.00001 -0.00000 0.00001 2.05195 R21 2.32683 -0.00000 0.00001 -0.00002 -0.00001 2.32682 R22 2.32675 0.00002 0.00001 0.00000 0.00002 2.32676 A1 2.11167 -0.00001 -0.00001 0.00005 0.00004 2.11171 A2 2.08172 -0.00000 -0.00002 -0.00003 -0.00005 2.08167 A3 2.08978 0.00002 0.00003 -0.00002 0.00001 2.08979 A4 2.10855 -0.00001 0.00000 -0.00003 -0.00002 2.10852 A5 2.07219 0.00003 0.00001 -0.00010 -0.00009 2.07210 A6 2.10132 0.00002 -0.00002 0.00013 0.00011 2.10142 A7 2.21743 -0.00003 0.00005 -0.00028 -0.00023 2.21720 A8 2.22334 0.00007 -0.00005 0.00028 0.00023 2.22357 A9 1.83907 0.00005 -0.00002 -0.00001 -0.00003 1.83904 A10 1.93494 -0.00002 0.00003 0.00001 0.00004 1.93498 A11 2.32256 0.00000 -0.00005 0.00003 -0.00002 2.32254 A12 2.02551 0.00002 0.00003 -0.00005 -0.00002 2.02549 A13 1.86559 -0.00000 -0.00001 -0.00005 -0.00005 1.86553 A14 1.92857 0.00002 -0.00001 0.00006 0.00005 1.92863 A15 2.01944 -0.00000 -0.00003 0.00008 0.00005 2.01948 A16 2.33515 -0.00002 0.00005 -0.00015 -0.00010 2.33505 A17 1.85633 -0.00003 0.00001 -0.00002 -0.00001 1.85632 A18 2.21068 0.00003 -0.00004 0.00014 0.00009 2.21077 A19 2.21574 0.00000 0.00003 -0.00011 -0.00008 2.21566 A20 2.07180 0.00001 -0.00000 0.00003 0.00003 2.07183 A21 2.12458 -0.00001 0.00003 -0.00009 -0.00006 2.12452 A22 2.08670 0.00000 -0.00003 0.00005 0.00003 2.08673 A23 2.12668 -0.00000 -0.00000 -0.00004 -0.00005 2.12664 A24 2.07836 0.00000 0.00001 0.00002 0.00003 2.07839 A25 2.07813 -0.00000 -0.00001 0.00003 0.00002 2.07815 A26 2.07257 0.00000 0.00001 0.00001 0.00002 2.07260 A27 2.08619 0.00001 -0.00001 0.00006 0.00005 2.08624 A28 2.12442 -0.00001 0.00000 -0.00008 -0.00007 2.12435 A29 2.11109 -0.00001 -0.00001 0.00005 0.00004 2.11113 A30 2.08325 0.00001 -0.00000 -0.00003 -0.00003 2.08322 A31 2.08874 0.00001 0.00001 -0.00003 -0.00001 2.08873 A32 2.05438 -0.00001 -0.00001 -0.00005 -0.00006 2.05432 A33 2.05440 0.00003 0.00002 0.00006 0.00007 2.05447 A34 2.17441 -0.00001 -0.00001 -0.00001 -0.00002 2.17439 D1 3.12135 0.00059 -0.00009 -0.00003 -0.00012 3.12123 D2 0.03079 -0.00051 0.00006 -0.00007 -0.00001 0.03078 D3 -0.01444 0.00066 -0.00006 0.00000 -0.00006 -0.01450 D4 -3.10500 -0.00044 0.00009 -0.00004 0.00005 -3.10495 D5 -0.01886 0.00023 -0.00001 0.00013 0.00012 -0.01875 D6 3.13768 0.00015 0.00001 0.00016 0.00017 3.13785 D7 3.11690 0.00015 -0.00004 0.00010 0.00006 3.11696 D8 -0.00974 0.00007 -0.00001 0.00013 0.00012 -0.00963 D9 1.04720 -0.00303 0.00000 0.00000 -0.00000 1.04720 D10 -2.19528 -0.00167 -0.00025 -0.00014 -0.00039 -2.19567 D11 -2.14628 -0.00191 -0.00015 0.00003 -0.00012 -2.14640 D12 0.89443 -0.00055 -0.00041 -0.00010 -0.00051 0.89392 D13 -0.02430 0.00051 -0.00006 -0.00006 -0.00012 -0.02442 D14 3.13337 0.00044 -0.00002 0.00009 0.00007 3.13344 D15 -3.11508 -0.00059 0.00009 -0.00010 -0.00001 -3.11509 D16 0.04259 -0.00065 0.00013 0.00005 0.00018 0.04277 D17 3.07864 0.00064 -0.00019 -0.00008 -0.00027 3.07837 D18 -0.04148 0.00067 -0.00024 0.00007 -0.00017 -0.04165 D19 0.02013 -0.00049 0.00003 0.00001 0.00003 0.02017 D20 -3.09999 -0.00045 -0.00003 0.00016 0.00013 -3.09985 D21 -3.08004 -0.00063 0.00019 0.00014 0.00033 -3.07972 D22 0.09160 -0.00071 0.00019 0.00002 0.00022 0.09182 D23 -0.02191 0.00049 -0.00002 0.00001 -0.00001 -0.02192 D24 -3.13345 0.00042 -0.00001 -0.00010 -0.00012 -3.13357 D25 -0.01060 0.00029 -0.00002 -0.00002 -0.00004 -0.01064 D26 3.11354 0.00027 0.00002 -0.00015 -0.00013 3.11341 D27 -0.00426 0.00004 0.00001 0.00003 0.00004 -0.00423 D28 3.13079 -0.00015 0.00008 -0.00018 -0.00010 3.13069 D29 0.01637 -0.00033 0.00001 -0.00003 -0.00002 0.01635 D30 3.12779 -0.00026 0.00000 0.00010 0.00010 3.12789 D31 -3.11707 -0.00009 -0.00008 0.00024 0.00015 -3.11691 D32 -0.00564 -0.00002 -0.00009 0.00036 0.00027 -0.00537 D33 0.00000 0.00008 -0.00004 -0.00007 -0.00011 -0.00011 D34 -3.13586 -0.00002 -0.00001 -0.00017 -0.00018 -3.13604 D35 3.12698 0.00015 -0.00006 -0.00010 -0.00016 3.12682 D36 -0.00888 0.00006 -0.00004 -0.00020 -0.00024 -0.00912 D37 0.00629 -0.00008 0.00004 -0.00005 -0.00001 0.00627 D38 -3.13940 -0.00016 0.00002 -0.00012 -0.00009 -3.13949 D39 -3.14104 0.00002 0.00001 0.00004 0.00006 -3.14098 D40 -0.00354 -0.00006 -0.00000 -0.00002 -0.00002 -0.00356 D41 3.13474 0.00005 -0.00005 -0.00008 -0.00012 3.13462 D42 -0.00722 0.00004 -0.00007 -0.00011 -0.00018 -0.00739 D43 -0.00128 -0.00004 -0.00002 -0.00017 -0.00019 -0.00147 D44 3.13994 -0.00005 -0.00004 -0.00020 -0.00025 3.13970 D45 0.00616 -0.00022 0.00001 0.00012 0.00013 0.00629 D46 3.13162 -0.00015 -0.00003 -0.00002 -0.00006 3.13156 D47 -3.13125 -0.00014 0.00003 0.00018 0.00021 -3.13104 D48 -0.00579 -0.00007 -0.00001 0.00004 0.00002 -0.00577 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-4.021722D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4057 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4752 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4063 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3673 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4427 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3596 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3643 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3587 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0792 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0812 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3934 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3943 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4698 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3904 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0858 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2313 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2313 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.99 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.2739 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.7353 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8108 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.7275 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.3966 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.0493 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.3882 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 105.3708 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 110.8641 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.0727 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0533 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8902 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4991 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7052 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.7943 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.36 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6626 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.9525 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.7056 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7295 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5594 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.8501 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0813 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.0678 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.7497 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5296 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7202 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9564 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.3612 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.6761 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7073 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7082 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5845 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 178.8402 -DE/DX = 0.0006 ! ! D2 D(11,1,2,14) 1.7641 -DE/DX = -0.0005 ! ! D3 D(21,1,2,3) -0.8274 -DE/DX = 0.0007 ! ! D4 D(21,1,2,14) -177.9034 -DE/DX = -0.0004 ! ! D5 D(2,1,11,12) -1.0808 -DE/DX = 0.0002 ! ! D6 D(2,1,11,20) 179.7757 -DE/DX = 0.0001 ! ! D7 D(21,1,11,12) 178.5852 -DE/DX = 0.0002 ! ! D8 D(21,1,11,20) -0.5583 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 60.0 -DE/DX = -0.003 ! ! D10 D(1,2,3,7) -125.7802 -DE/DX = -0.0017 ! ! D11 D(14,2,3,4) -122.9727 -DE/DX = -0.0019 ! ! D12 D(14,2,3,7) 51.247 -DE/DX = -0.0005 ! ! D13 D(1,2,14,13) -1.3924 -DE/DX = 0.0005 ! ! D14 D(1,2,14,15) 179.5289 -DE/DX = 0.0004 ! ! D15 D(3,2,14,13) -178.481 -DE/DX = -0.0006 ! ! D16 D(3,2,14,15) 2.4403 -DE/DX = -0.0007 ! ! D17 D(2,3,4,5) 176.3932 -DE/DX = 0.0006 ! ! D18 D(2,3,4,10) -2.3767 -DE/DX = 0.0007 ! ! D19 D(7,3,4,5) 1.1536 -DE/DX = -0.0005 ! ! D20 D(7,3,4,10) -177.6163 -DE/DX = -0.0005 ! ! D21 D(2,3,7,6) -176.4734 -DE/DX = -0.0006 ! ! D22 D(2,3,7,8) 5.2485 -DE/DX = -0.0007 ! ! D23 D(4,3,7,6) -1.2553 -DE/DX = 0.0005 ! ! D24 D(4,3,7,8) -179.5334 -DE/DX = 0.0004 ! ! D25 D(3,4,5,6) -0.6074 -DE/DX = 0.0003 ! ! D26 D(10,4,5,6) 178.3924 -DE/DX = 0.0003 ! ! D27 D(4,5,6,7) -0.2442 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.3813 -DE/DX = -0.0002 ! ! D29 D(5,6,7,3) 0.9377 -DE/DX = -0.0003 ! ! D30 D(5,6,7,8) 179.2093 -DE/DX = -0.0003 ! ! D31 D(9,6,7,3) -178.5948 -DE/DX = -0.0001 ! ! D32 D(9,6,7,8) -0.3231 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.0002 -DE/DX = 0.0001 ! ! D34 D(1,11,12,17) -179.6714 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.1628 -DE/DX = 0.0002 ! ! D36 D(20,11,12,17) -0.5088 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) 0.3602 -DE/DX = -0.0001 ! ! D38 D(11,12,13,16) -179.8742 -DE/DX = -0.0002 ! ! D39 D(17,12,13,14) -179.9681 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.2026 -DE/DX = -0.0001 ! ! D41 D(11,12,17,18) 179.6074 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.4136 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.0735 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.9056 -DE/DX = -0.0001 ! ! D45 D(12,13,14,2) 0.3527 -DE/DX = -0.0002 ! ! D46 D(12,13,14,15) 179.4285 -DE/DX = -0.0002 ! ! D47 D(16,13,14,2) -179.4075 -DE/DX = -0.0001 ! ! D48 D(16,13,14,15) -0.3317 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02946667 RMS(Int)= 0.01559834 Iteration 2 RMS(Cart)= 0.00160311 RMS(Int)= 0.01558130 Iteration 3 RMS(Cart)= 0.00001445 RMS(Int)= 0.01558130 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.01558130 Iteration 1 RMS(Cart)= 0.01784780 RMS(Int)= 0.00896736 Iteration 2 RMS(Cart)= 0.01030475 RMS(Int)= 0.01000193 Iteration 3 RMS(Cart)= 0.00593958 RMS(Int)= 0.01136412 Iteration 4 RMS(Cart)= 0.00342034 RMS(Int)= 0.01232013 Iteration 5 RMS(Cart)= 0.00196859 RMS(Int)= 0.01291367 Iteration 6 RMS(Cart)= 0.00113269 RMS(Int)= 0.01326741 Iteration 7 RMS(Cart)= 0.00065162 RMS(Int)= 0.01347460 Iteration 8 RMS(Cart)= 0.00037483 RMS(Int)= 0.01359494 Iteration 9 RMS(Cart)= 0.00021560 RMS(Int)= 0.01366453 Iteration 10 RMS(Cart)= 0.00012401 RMS(Int)= 0.01370468 Iteration 11 RMS(Cart)= 0.00007133 RMS(Int)= 0.01372781 Iteration 12 RMS(Cart)= 0.00004103 RMS(Int)= 0.01374113 Iteration 13 RMS(Cart)= 0.00002360 RMS(Int)= 0.01374879 Iteration 14 RMS(Cart)= 0.00001357 RMS(Int)= 0.01375320 Iteration 15 RMS(Cart)= 0.00000781 RMS(Int)= 0.01375574 Iteration 16 RMS(Cart)= 0.00000449 RMS(Int)= 0.01375720 Iteration 17 RMS(Cart)= 0.00000258 RMS(Int)= 0.01375804 Iteration 18 RMS(Cart)= 0.00000149 RMS(Int)= 0.01375852 Iteration 19 RMS(Cart)= 0.00000085 RMS(Int)= 0.01375880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053393 -0.149439 0.038305 2 6 0 0.097378 0.341848 1.347664 3 6 0 1.325590 0.071969 2.118950 4 6 0 2.563594 0.618105 1.911974 5 8 0 3.430528 0.247646 2.891206 6 6 0 2.727790 -0.522028 3.770309 7 6 0 1.434427 -0.637878 3.371509 8 1 0 0.646976 -1.183691 3.872950 9 1 0 3.285849 -0.897671 4.614240 10 1 0 2.960989 1.276062 1.153365 11 6 0 -1.236444 0.039071 -0.669137 12 6 0 -2.294592 0.691992 -0.041446 13 6 0 -2.198958 1.151328 1.270900 14 6 0 -1.007002 0.961357 1.961034 15 1 0 -0.917547 1.313602 2.984304 16 1 0 -3.048767 1.643691 1.727388 17 7 0 -3.551386 0.888386 -0.777747 18 8 0 -4.473485 1.458906 -0.194234 19 8 0 -3.608286 0.471322 -1.934939 20 1 0 -1.358409 -0.324224 -1.682211 21 1 0 0.769779 -0.685251 -0.424571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406598 0.000000 3 C 2.505933 1.475202 0.000000 4 C 3.308833 2.544992 1.368852 0.000000 5 O 4.520446 3.674410 2.249002 1.359306 0.000000 6 C 4.669225 3.678934 2.246327 2.186384 1.363474 7 C 3.682720 2.616010 1.443826 2.232208 2.235904 8 H 4.032951 3.001065 2.261353 3.281055 3.280353 9 H 5.713980 4.730039 3.318025 3.181426 2.074012 10 H 3.515951 3.018406 2.248716 1.079962 2.073209 11 C 1.391266 2.436851 3.786625 4.630086 5.873685 12 C 2.395274 2.788144 4.261156 5.236724 6.447859 13 C 2.795486 2.436044 3.782412 4.834998 5.927323 14 C 2.416636 1.407007 2.501386 3.587392 4.589801 15 H 3.400906 2.157074 2.705947 3.708362 4.477799 16 H 3.878219 3.425962 4.664614 5.708283 6.729389 17 N 3.738847 4.257881 5.730818 6.685852 7.913210 18 O 4.709360 4.951572 6.395599 7.393480 8.570912 19 O 4.112943 4.952190 6.398173 7.274089 8.537366 20 H 2.166516 3.426823 4.670080 5.402616 6.646586 21 H 1.085799 2.155893 2.711422 3.221172 4.352501 6 7 8 9 10 6 C 0.000000 7 C 1.358401 0.000000 8 H 2.185892 1.081404 0.000000 9 H 1.079239 2.244914 2.755898 0.000000 10 H 3.183693 3.303592 4.336033 4.099793 0.000000 11 C 5.978183 4.890668 5.066850 7.017314 4.740264 12 C 6.420875 5.227082 5.243424 7.439338 5.421240 13 C 5.772349 4.562379 4.508028 6.742361 5.162793 14 C 4.407106 3.241537 3.315463 5.378109 4.061566 15 H 4.156420 3.080581 3.077969 5.021449 4.289147 16 H 6.498652 5.292232 5.124065 7.410789 6.048291 17 N 7.880491 6.663642 6.599145 8.888830 6.803713 18 O 8.455772 7.212105 7.052973 9.427733 7.557835 19 O 8.583849 7.403895 7.387685 9.607027 7.303465 20 H 6.816607 5.782594 5.968255 7.844952 5.409123 21 H 4.632221 3.854118 4.328072 5.636076 3.337369 11 12 13 14 15 11 C 0.000000 12 C 1.392831 0.000000 13 C 2.434604 1.393696 0.000000 14 C 2.796616 2.395907 1.390372 0.000000 15 H 3.882494 3.381984 2.145717 1.085891 0.000000 16 H 3.406267 2.145526 1.083040 2.165404 2.496176 17 N 2.468216 1.469776 2.468836 3.739002 4.612043 18 O 3.566497 2.314969 2.722994 4.112085 4.771679 19 O 2.723000 2.315125 3.567354 4.710140 5.669961 20 H 1.083133 2.145051 3.406559 3.879361 4.965198 21 H 2.146948 3.381412 3.880856 3.399909 4.296849 16 17 18 19 20 16 H 0.000000 17 N 2.664359 0.000000 18 O 2.399292 1.231360 0.000000 19 O 3.885890 1.231370 2.180354 0.000000 20 H 4.284316 2.664137 3.885528 2.399731 0.000000 21 H 4.963486 4.612324 5.669416 4.773502 2.498236 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7897305 0.2947390 0.2775712 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.4277477161 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.002851 -0.004596 0.008788 Rot= 0.999998 0.002137 -0.000519 -0.000109 Ang= 0.25 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) = -665.577423763 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002764877 0.004309850 -0.001280621 2 6 -0.006534069 -0.012525301 0.000082120 3 6 0.002838815 0.012962575 0.007275927 4 6 0.000320196 -0.004338729 -0.004196757 5 8 -0.000106385 0.000410011 -0.000121518 6 6 -0.000200086 0.000922395 0.000870963 7 6 -0.000881169 -0.002924869 -0.001615100 8 1 0.000192931 -0.000438163 -0.000342513 9 1 -0.000068044 -0.000094992 -0.000026113 10 1 -0.000001261 -0.000759916 -0.000282630 11 6 -0.000097016 -0.000276591 -0.000349290 12 6 0.000147541 -0.000000946 0.000013595 13 6 -0.000179616 0.000189318 0.000098304 14 6 0.001635070 0.002129264 -0.000092494 15 1 0.000059880 0.000105275 -0.000014563 16 1 0.000016570 -0.000065044 0.000079952 17 7 -0.000293336 0.000048022 -0.000223272 18 8 0.000152258 -0.000084384 -0.000071956 19 8 0.000034435 0.000084317 0.000245930 20 1 0.000045804 -0.000038807 0.000075187 21 1 0.000152607 0.000386715 -0.000125152 ------------------------------------------------------------------- Cartesian Forces: Max 0.012962575 RMS 0.002861348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843028 RMS 0.000884847 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 7 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00403 0.00940 0.01447 0.01574 0.01761 Eigenvalues --- 0.01824 0.01852 0.02063 0.02094 0.02184 Eigenvalues --- 0.02216 0.02329 0.02473 0.02671 0.04867 Eigenvalues --- 0.05226 0.11171 0.12349 0.14870 0.15553 Eigenvalues --- 0.15951 0.16008 0.16026 0.16074 0.20995 Eigenvalues --- 0.21895 0.22188 0.22825 0.23512 0.24580 Eigenvalues --- 0.24952 0.25884 0.29083 0.32800 0.35303 Eigenvalues --- 0.35376 0.35611 0.35797 0.35937 0.36090 Eigenvalues --- 0.36220 0.36484 0.37748 0.39216 0.40404 Eigenvalues --- 0.42466 0.44191 0.44545 0.46003 0.46257 Eigenvalues --- 0.49635 0.50866 0.51463 0.54516 0.88080 Eigenvalues --- 0.908641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.64593568D-04 EMin= 4.02519329D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04635331 RMS(Int)= 0.00093354 Iteration 2 RMS(Cart)= 0.00172898 RMS(Int)= 0.00018448 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00018448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018448 Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000777 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000883 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000957 Iteration 5 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001003 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65808 -0.00069 0.00000 -0.00332 -0.00327 2.65481 R2 2.62911 0.00011 0.00000 0.00109 0.00108 2.63020 R3 2.05186 -0.00002 0.00000 -0.00022 -0.00022 2.05164 R4 2.78773 0.00151 0.00000 0.00856 0.00856 2.79629 R5 2.65886 -0.00054 0.00000 -0.00225 -0.00220 2.65666 R6 2.58676 -0.00143 0.00000 -0.00511 -0.00501 2.58174 R7 2.72844 -0.00044 0.00000 -0.00298 -0.00289 2.72555 R8 2.56872 0.00007 0.00000 0.00231 0.00228 2.57100 R9 2.04083 -0.00026 0.00000 -0.00100 -0.00100 2.03983 R10 2.57659 0.00069 0.00000 -0.00020 -0.00032 2.57627 R11 2.56701 0.00017 0.00000 0.00175 0.00170 2.56871 R12 2.03947 -0.00002 0.00000 0.00003 0.00003 2.03949 R13 2.04356 -0.00008 0.00000 -0.00044 -0.00044 2.04312 R14 2.63207 0.00039 0.00000 0.00036 0.00031 2.63238 R15 2.04682 -0.00006 0.00000 -0.00022 -0.00022 2.04661 R16 2.63370 0.00043 0.00000 0.00057 0.00052 2.63422 R17 2.77747 0.00012 0.00000 0.00201 0.00201 2.77948 R18 2.62742 0.00008 0.00000 0.00102 0.00102 2.62845 R19 2.04665 -0.00001 0.00000 -0.00001 -0.00001 2.04664 R20 2.05204 0.00003 0.00000 -0.00012 -0.00012 2.05192 R21 2.32693 -0.00019 0.00000 -0.00065 -0.00065 2.32629 R22 2.32695 -0.00026 0.00000 -0.00057 -0.00057 2.32638 A1 2.11432 -0.00037 0.00000 -0.00268 -0.00262 2.11170 A2 2.08051 0.00016 0.00000 0.00049 0.00046 2.08096 A3 2.08836 0.00022 0.00000 0.00220 0.00216 2.09052 A4 2.10835 -0.00015 0.00000 0.00154 0.00081 2.10916 A5 2.06628 0.00112 0.00000 0.00704 0.00651 2.07279 A6 2.10148 -0.00066 0.00000 -0.00108 -0.00181 2.09967 A7 2.21548 0.00005 0.00000 0.00397 0.00310 2.21857 A8 2.22217 -0.00105 0.00000 -0.00061 -0.00151 2.22065 A9 1.83294 0.00141 0.00000 0.00747 0.00691 1.83985 A10 1.93816 -0.00057 0.00000 -0.00341 -0.00332 1.93484 A11 2.32140 0.00016 0.00000 0.00145 0.00140 2.32280 A12 2.02349 0.00041 0.00000 0.00204 0.00199 2.02548 A13 1.86461 0.00011 0.00000 0.00067 0.00053 1.86515 A14 1.92792 -0.00009 0.00000 0.00124 0.00110 1.92902 A15 2.01989 0.00014 0.00000 0.00043 0.00045 2.02034 A16 2.33535 -0.00005 0.00000 -0.00157 -0.00155 2.33380 A17 1.85931 -0.00073 0.00000 -0.00374 -0.00368 1.85563 A18 2.20871 0.00037 0.00000 0.00180 0.00174 2.21045 A19 2.21458 0.00038 0.00000 0.00232 0.00226 2.21684 A20 2.07188 -0.00022 0.00000 -0.00068 -0.00073 2.07114 A21 2.12457 0.00005 0.00000 -0.00016 -0.00014 2.12443 A22 2.08655 0.00018 0.00000 0.00098 0.00099 2.08754 A23 2.12554 0.00019 0.00000 0.00211 0.00201 2.12755 A24 2.07887 -0.00006 0.00000 -0.00094 -0.00090 2.07797 A25 2.07871 -0.00012 0.00000 -0.00109 -0.00105 2.07766 A26 2.07281 -0.00015 0.00000 -0.00088 -0.00091 2.07189 A27 2.08619 0.00015 0.00000 0.00082 0.00083 2.08702 A28 2.12419 0.00001 0.00000 0.00007 0.00008 2.12427 A29 2.11376 -0.00048 0.00000 -0.00288 -0.00281 2.11095 A30 2.08170 0.00023 0.00000 0.00062 0.00057 2.08227 A31 2.08753 0.00026 0.00000 0.00240 0.00236 2.08989 A32 2.05426 -0.00001 0.00000 -0.00057 -0.00057 2.05369 A33 2.05447 -0.00002 0.00000 0.00032 0.00032 2.05480 A34 2.17445 0.00003 0.00000 0.00025 0.00025 2.17470 D1 3.08057 0.00131 0.00000 0.03020 0.03032 3.11088 D2 0.06603 -0.00136 0.00000 -0.03674 -0.03683 0.02920 D3 -0.06016 0.00139 0.00000 0.03006 0.03016 -0.03000 D4 -3.07470 -0.00129 0.00000 -0.03688 -0.03699 -3.11169 D5 -0.03415 0.00064 0.00000 0.01815 0.01811 -0.01603 D6 3.12791 0.00039 0.00000 0.01022 0.01019 3.13810 D7 3.10658 0.00056 0.00000 0.01829 0.01827 3.12485 D8 -0.01455 0.00031 0.00000 0.01035 0.01035 -0.00420 D9 1.25663 -0.00484 0.00000 0.00000 0.00001 1.25664 D10 -2.08082 -0.00153 0.00000 0.08419 0.08417 -1.99664 D11 -2.01457 -0.00199 0.00000 0.06888 0.06879 -1.94578 D12 0.93116 0.00133 0.00000 0.15307 0.15296 1.08412 D13 -0.05962 0.00134 0.00000 0.03411 0.03418 -0.02543 D14 3.10324 0.00115 0.00000 0.02624 0.02633 3.12957 D15 -3.07467 -0.00136 0.00000 -0.03276 -0.03278 -3.10745 D16 0.08819 -0.00155 0.00000 -0.04062 -0.04063 0.04755 D17 3.03426 0.00075 0.00000 0.03610 0.03628 3.07054 D18 -0.08797 0.00101 0.00000 0.03025 0.03039 -0.05759 D19 0.05360 -0.00177 0.00000 -0.03238 -0.03246 0.02113 D20 -3.06864 -0.00151 0.00000 -0.03823 -0.03836 -3.10700 D21 -3.03550 -0.00077 0.00000 -0.03565 -0.03560 -3.07110 D22 0.14078 -0.00127 0.00000 -0.04718 -0.04714 0.09364 D23 -0.05566 0.00190 0.00000 0.03375 0.03383 -0.02184 D24 3.12062 0.00140 0.00000 0.02223 0.02229 -3.14028 D25 -0.03097 0.00099 0.00000 0.01872 0.01870 -0.01227 D26 3.09488 0.00077 0.00000 0.02348 0.02350 3.11838 D27 -0.00693 0.00033 0.00000 0.00439 0.00438 -0.00255 D28 3.14112 -0.00050 0.00000 -0.00845 -0.00843 3.13268 D29 0.03931 -0.00144 0.00000 -0.02411 -0.02405 0.01526 D30 -3.13713 -0.00094 0.00000 -0.01255 -0.01247 3.13358 D31 -3.11034 -0.00040 0.00000 -0.00807 -0.00807 -3.11841 D32 -0.00360 0.00010 0.00000 0.00350 0.00351 -0.00009 D33 -0.00571 0.00020 0.00000 0.00433 0.00431 -0.00140 D34 -3.13495 -0.00007 0.00000 -0.00355 -0.00355 -3.13850 D35 3.11587 0.00045 0.00000 0.01207 0.01205 3.12792 D36 -0.01337 0.00018 0.00000 0.00420 0.00419 -0.00918 D37 0.01190 -0.00023 0.00000 -0.00686 -0.00685 0.00505 D38 -3.12857 -0.00039 0.00000 -0.01093 -0.01090 -3.13947 D39 3.14114 0.00004 0.00000 0.00101 0.00100 -3.14104 D40 0.00067 -0.00012 0.00000 -0.00306 -0.00304 -0.00237 D41 3.13136 0.00013 0.00000 0.00338 0.00336 3.13472 D42 -0.01065 0.00013 0.00000 0.00326 0.00324 -0.00741 D43 0.00178 -0.00013 0.00000 -0.00431 -0.00429 -0.00251 D44 -3.14023 -0.00014 0.00000 -0.00442 -0.00441 3.13854 D45 0.02160 -0.00059 0.00000 -0.01300 -0.01294 0.00866 D46 -3.14133 -0.00039 0.00000 -0.00513 -0.00508 3.13678 D47 -3.12113 -0.00042 0.00000 -0.00884 -0.00881 -3.12994 D48 -0.00088 -0.00023 0.00000 -0.00097 -0.00094 -0.00182 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.192958 0.001800 NO RMS Displacement 0.046768 0.001200 NO Predicted change in Energy=-4.587012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064763 -0.176738 0.067406 2 6 0 0.074830 0.325411 1.372016 3 6 0 1.314074 0.092054 2.146243 4 6 0 2.536328 0.666009 1.938467 5 8 0 3.420881 0.282980 2.898600 6 6 0 2.747893 -0.542308 3.749827 7 6 0 1.456410 -0.687377 3.351420 8 1 0 0.691821 -1.285801 3.827050 9 1 0 3.324461 -0.940609 4.570626 10 1 0 2.913386 1.347743 1.191311 11 6 0 -1.242746 0.009757 -0.650085 12 6 0 -2.295003 0.690418 -0.041902 13 6 0 -2.199259 1.184360 1.258101 14 6 0 -1.013607 0.993390 1.959814 15 1 0 -0.919196 1.375158 2.971922 16 1 0 -3.041593 1.706433 1.695001 17 7 0 -3.545218 0.888914 -0.790855 18 8 0 -4.460955 1.487259 -0.226221 19 8 0 -3.602302 0.445809 -1.937994 20 1 0 -1.361977 -0.369448 -1.657516 21 1 0 0.761166 -0.718312 -0.383419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404866 0.000000 3 C 2.508985 1.479733 0.000000 4 C 3.313121 2.548695 1.366199 0.000000 5 O 4.514057 3.678085 2.245245 1.360514 0.000000 6 C 4.648107 3.681329 2.242706 2.187651 1.363305 7 C 3.655061 2.617735 1.442297 2.234795 2.237360 8 H 3.992163 3.000645 2.260706 3.283064 3.281898 9 H 5.687647 4.732231 3.314465 3.182866 2.074159 10 H 3.529388 3.022452 2.246430 1.079433 2.075116 11 C 1.391839 2.434038 3.789928 4.627383 5.866620 12 C 2.395386 2.783613 4.262799 5.221515 6.440798 13 C 2.797573 2.433568 3.784896 4.812210 5.923655 14 C 2.418824 1.405844 2.503051 3.565063 4.588102 15 H 3.402154 2.156329 2.704736 3.675808 4.475991 16 H 3.880324 3.423980 4.667085 5.679345 6.725953 17 N 3.739758 4.254444 5.733607 6.669639 7.906058 18 O 4.709735 4.947484 6.397355 7.370366 8.563768 19 O 4.113803 4.948936 6.401320 7.263485 8.529024 20 H 2.166854 3.424224 4.673631 5.403707 6.637739 21 H 1.085681 2.154522 2.713225 3.233992 4.341465 6 7 8 9 10 6 C 0.000000 7 C 1.359302 0.000000 8 H 2.187733 1.081171 0.000000 9 H 1.079252 2.245040 2.757327 0.000000 10 H 3.185229 3.306140 4.337975 4.101866 0.000000 11 C 5.965669 4.876831 5.046361 7.001314 4.738605 12 C 6.428656 5.242714 5.272129 7.450774 5.392607 13 C 5.802103 4.609696 4.589067 6.782315 5.115691 14 C 4.439752 3.295835 3.404374 5.419919 4.017143 15 H 4.210624 3.168844 3.226038 5.091881 4.226110 16 H 6.541964 5.357806 5.238080 7.470120 5.986998 17 N 7.891098 6.682770 6.633772 8.904219 6.771490 18 O 8.479127 7.248708 7.118284 9.461341 7.510644 19 O 8.582113 7.406252 7.394167 9.605432 7.284245 20 H 6.794135 5.756199 5.927753 7.815285 5.416945 21 H 4.589312 3.799124 4.249106 5.582335 3.373486 11 12 13 14 15 11 C 0.000000 12 C 1.392994 0.000000 13 C 2.436347 1.393970 0.000000 14 C 2.798502 2.395961 1.390914 0.000000 15 H 3.884320 3.383023 2.147591 1.085828 0.000000 16 H 3.407931 2.146279 1.083037 2.165937 2.498968 17 N 2.468625 1.470840 2.469234 3.739806 4.614208 18 O 3.566447 2.315227 2.722173 4.111795 4.773337 19 O 2.723298 2.316038 3.567774 4.711061 5.671862 20 H 1.083019 2.145708 3.408253 3.881207 4.967032 21 H 2.148687 3.382502 3.883151 3.401541 4.297039 16 17 18 19 20 16 H 0.000000 17 N 2.664855 0.000000 18 O 2.398691 1.231017 0.000000 19 O 3.886157 1.231068 2.179925 0.000000 20 H 4.285996 2.664792 3.885825 2.400493 0.000000 21 H 4.965903 4.614555 5.670961 4.776163 2.500553 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7888605 0.2939728 0.2781161 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2703202233 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.15D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000201 -0.003965 0.005860 Rot= 0.999998 0.001799 0.000722 0.000462 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.577906923 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001349958 0.002551423 -0.001032516 2 6 -0.001614119 -0.005896224 0.000580986 3 6 -0.000820788 0.006084020 0.002774952 4 6 0.000822917 -0.002512726 -0.002094703 5 8 -0.000037622 0.000020489 -0.000151849 6 6 -0.000139590 -0.000299605 0.000166469 7 6 0.000161950 -0.000241661 -0.000086709 8 1 0.000025700 0.000007750 -0.000008882 9 1 0.000028968 0.000056760 0.000018094 10 1 0.000018148 -0.000002234 -0.000030200 11 6 0.000074127 -0.000083562 -0.000041233 12 6 -0.000061473 -0.000000463 -0.000102296 13 6 0.000035961 0.000081931 0.000094495 14 6 0.000268900 0.000207937 -0.000094128 15 1 -0.000061162 0.000005552 -0.000019708 16 1 -0.000015938 -0.000047223 -0.000028603 17 7 0.000075325 0.000000836 0.000042661 18 8 -0.000123018 0.000055514 0.000033883 19 8 0.000084179 -0.000039282 0.000050173 20 1 -0.000020993 0.000072899 -0.000029799 21 1 -0.000051430 -0.000022133 -0.000041086 ------------------------------------------------------------------- Cartesian Forces: Max 0.006084020 RMS 0.001287065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980102 RMS 0.000454529 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 7 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.83D-04 DEPred=-4.59D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.2009D+00 7.2217D-01 Trust test= 1.05D+00 RLast= 2.41D-01 DXMaxT set to 7.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.00853 0.01442 0.01564 0.01764 Eigenvalues --- 0.01825 0.01827 0.02060 0.02098 0.02188 Eigenvalues --- 0.02228 0.02324 0.02472 0.02671 0.04915 Eigenvalues --- 0.05224 0.11172 0.12359 0.14879 0.15555 Eigenvalues --- 0.15952 0.16010 0.16027 0.16078 0.21150 Eigenvalues --- 0.21917 0.22287 0.22895 0.23529 0.24732 Eigenvalues --- 0.24950 0.25982 0.29095 0.32815 0.35303 Eigenvalues --- 0.35383 0.35611 0.35815 0.35937 0.36090 Eigenvalues --- 0.36220 0.36495 0.37803 0.39216 0.40402 Eigenvalues --- 0.42476 0.44208 0.44585 0.46002 0.46265 Eigenvalues --- 0.49633 0.50871 0.51466 0.54509 0.88086 Eigenvalues --- 0.908671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00415113D-05 EMin= 4.02526280D-03 Quartic linear search produced a step of 0.14887. Iteration 1 RMS(Cart)= 0.01102803 RMS(Int)= 0.00005743 Iteration 2 RMS(Cart)= 0.00008932 RMS(Int)= 0.00003670 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003670 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000194 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65481 -0.00003 -0.00049 0.00011 -0.00037 2.65444 R2 2.63020 -0.00001 0.00016 0.00001 0.00017 2.63037 R3 2.05164 -0.00001 -0.00003 -0.00002 -0.00005 2.05159 R4 2.79629 -0.00013 0.00127 -0.00085 0.00042 2.79671 R5 2.65666 -0.00011 -0.00033 -0.00019 -0.00050 2.65616 R6 2.58174 -0.00007 -0.00075 0.00015 -0.00057 2.58117 R7 2.72555 0.00014 -0.00043 0.00055 0.00014 2.72568 R8 2.57100 0.00000 0.00034 0.00003 0.00036 2.57136 R9 2.03983 0.00003 -0.00015 0.00017 0.00002 2.03985 R10 2.57627 0.00019 -0.00005 0.00017 0.00009 2.57637 R11 2.56871 -0.00010 0.00025 -0.00021 0.00004 2.56874 R12 2.03949 0.00001 0.00000 0.00005 0.00005 2.03954 R13 2.04312 -0.00003 -0.00007 -0.00008 -0.00014 2.04298 R14 2.63238 0.00007 0.00005 0.00006 0.00009 2.63247 R15 2.04661 0.00000 -0.00003 0.00004 0.00000 2.04661 R16 2.63422 0.00004 0.00008 -0.00006 0.00001 2.63423 R17 2.77948 -0.00009 0.00030 -0.00044 -0.00014 2.77934 R18 2.62845 -0.00004 0.00015 -0.00008 0.00007 2.62851 R19 2.04664 -0.00002 -0.00000 -0.00005 -0.00005 2.04659 R20 2.05192 -0.00002 -0.00002 -0.00006 -0.00007 2.05184 R21 2.32629 0.00013 -0.00010 0.00024 0.00014 2.32642 R22 2.32638 -0.00004 -0.00008 0.00007 -0.00002 2.32636 A1 2.11170 -0.00009 -0.00039 -0.00009 -0.00047 2.11123 A2 2.08096 0.00011 0.00007 0.00056 0.00062 2.08158 A3 2.09052 -0.00002 0.00032 -0.00046 -0.00015 2.09037 A4 2.10916 -0.00011 0.00012 -0.00065 -0.00066 2.10850 A5 2.07279 0.00017 0.00097 -0.00000 0.00088 2.07367 A6 2.09967 0.00000 -0.00027 0.00066 0.00026 2.09993 A7 2.21857 0.00011 0.00046 0.00079 0.00106 2.21963 A8 2.22065 -0.00008 -0.00023 0.00046 0.00004 2.22069 A9 1.83985 0.00008 0.00103 -0.00057 0.00035 1.84020 A10 1.93484 -0.00010 -0.00049 0.00011 -0.00036 1.93448 A11 2.32280 0.00005 0.00021 0.00009 0.00028 2.32308 A12 2.02548 0.00005 0.00030 -0.00020 0.00008 2.02556 A13 1.86515 0.00012 0.00008 0.00035 0.00041 1.86555 A14 1.92902 -0.00011 0.00016 -0.00055 -0.00041 1.92862 A15 2.02034 0.00001 0.00007 -0.00020 -0.00013 2.02021 A16 2.33380 0.00010 -0.00023 0.00077 0.00055 2.33435 A17 1.85563 0.00003 -0.00055 0.00062 0.00009 1.85572 A18 2.21045 0.00000 0.00026 -0.00002 0.00022 2.21067 A19 2.21684 -0.00003 0.00034 -0.00061 -0.00029 2.21655 A20 2.07114 -0.00003 -0.00011 0.00002 -0.00010 2.07104 A21 2.12443 0.00006 -0.00002 0.00042 0.00040 2.12483 A22 2.08754 -0.00003 0.00015 -0.00044 -0.00029 2.08726 A23 2.12755 0.00004 0.00030 -0.00003 0.00025 2.12780 A24 2.07797 -0.00005 -0.00013 -0.00006 -0.00018 2.07779 A25 2.07766 0.00001 -0.00016 0.00008 -0.00007 2.07759 A26 2.07189 -0.00003 -0.00014 0.00000 -0.00014 2.07175 A27 2.08702 -0.00003 0.00012 -0.00029 -0.00017 2.08685 A28 2.12427 0.00005 0.00001 0.00029 0.00030 2.12457 A29 2.11095 -0.00006 -0.00042 0.00007 -0.00034 2.11061 A30 2.08227 0.00009 0.00008 0.00059 0.00066 2.08293 A31 2.08989 -0.00004 0.00035 -0.00065 -0.00030 2.08958 A32 2.05369 0.00013 -0.00009 0.00048 0.00039 2.05408 A33 2.05480 -0.00018 0.00005 -0.00061 -0.00057 2.05423 A34 2.17470 0.00005 0.00004 0.00014 0.00018 2.17487 D1 3.11088 0.00066 0.00451 0.00221 0.00674 3.11762 D2 0.02920 -0.00053 -0.00548 0.00215 -0.00335 0.02585 D3 -0.03000 0.00072 0.00449 0.00218 0.00668 -0.02332 D4 -3.11169 -0.00047 -0.00551 0.00211 -0.00341 -3.11510 D5 -0.01603 0.00022 0.00270 -0.00205 0.00064 -0.01539 D6 3.13810 0.00012 0.00152 -0.00211 -0.00060 3.13750 D7 3.12485 0.00015 0.00272 -0.00201 0.00070 3.12555 D8 -0.00420 0.00006 0.00154 -0.00208 -0.00054 -0.00474 D9 1.25664 -0.00298 0.00000 0.00000 -0.00000 1.25664 D10 -1.99664 -0.00145 0.01253 0.00914 0.02167 -1.97497 D11 -1.94578 -0.00176 0.01024 0.00004 0.01026 -1.93552 D12 1.08412 -0.00023 0.02277 0.00918 0.03194 1.11605 D13 -0.02543 0.00055 0.00509 -0.00070 0.00441 -0.02103 D14 3.12957 0.00046 0.00392 -0.00150 0.00243 3.13200 D15 -3.10745 -0.00064 -0.00488 -0.00072 -0.00560 -3.11305 D16 0.04755 -0.00073 -0.00605 -0.00152 -0.00757 0.03998 D17 3.07054 0.00075 0.00540 0.00900 0.01444 3.08499 D18 -0.05759 0.00073 0.00452 0.00963 0.01418 -0.04341 D19 0.02113 -0.00050 -0.00483 0.00142 -0.00342 0.01771 D20 -3.10700 -0.00052 -0.00571 0.00205 -0.00369 -3.11068 D21 -3.07110 -0.00076 -0.00530 -0.00955 -0.01483 -3.08594 D22 0.09364 -0.00081 -0.00702 -0.00883 -0.01584 0.07780 D23 -0.02184 0.00051 0.00504 -0.00193 0.00312 -0.01872 D24 -3.14028 0.00046 0.00332 -0.00121 0.00211 -3.13817 D25 -0.01227 0.00030 0.00278 -0.00038 0.00240 -0.00987 D26 3.11838 0.00031 0.00350 -0.00089 0.00262 3.12099 D27 -0.00255 0.00005 0.00065 -0.00093 -0.00028 -0.00283 D28 3.13268 -0.00014 -0.00126 0.00236 0.00111 3.13379 D29 0.01526 -0.00035 -0.00358 0.00178 -0.00179 0.01347 D30 3.13358 -0.00030 -0.00186 0.00108 -0.00077 3.13282 D31 -3.11841 -0.00012 -0.00120 -0.00230 -0.00351 -3.12192 D32 -0.00009 -0.00006 0.00052 -0.00301 -0.00248 -0.00257 D33 -0.00140 0.00010 0.00064 0.00051 0.00114 -0.00026 D34 -3.13850 0.00001 -0.00053 0.00172 0.00119 -3.13732 D35 3.12792 0.00020 0.00179 0.00057 0.00236 3.13028 D36 -0.00918 0.00010 0.00062 0.00178 0.00241 -0.00677 D37 0.00505 -0.00009 -0.00102 0.00090 -0.00012 0.00493 D38 -3.13947 -0.00015 -0.00162 0.00130 -0.00032 -3.13979 D39 -3.14104 0.00001 0.00015 -0.00031 -0.00016 -3.14120 D40 -0.00237 -0.00006 -0.00045 0.00009 -0.00036 -0.00273 D41 3.13472 0.00004 0.00050 0.00041 0.00091 3.13563 D42 -0.00741 0.00007 0.00048 0.00073 0.00121 -0.00620 D43 -0.00251 -0.00005 -0.00064 0.00159 0.00095 -0.00156 D44 3.13854 -0.00002 -0.00066 0.00190 0.00125 3.13979 D45 0.00866 -0.00025 -0.00193 -0.00079 -0.00271 0.00595 D46 3.13678 -0.00016 -0.00076 0.00002 -0.00073 3.13606 D47 -3.12994 -0.00018 -0.00131 -0.00120 -0.00251 -3.13245 D48 -0.00182 -0.00009 -0.00014 -0.00038 -0.00052 -0.00234 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.034615 0.001800 NO RMS Displacement 0.011050 0.001200 NO Predicted change in Energy=-1.277979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067136 -0.181806 0.076062 2 6 0 0.069901 0.325649 1.378679 3 6 0 1.310386 0.099731 2.153554 4 6 0 2.530630 0.676846 1.944710 5 8 0 3.420622 0.285092 2.896530 6 6 0 2.754009 -0.551642 3.741657 7 6 0 1.460981 -0.695163 3.347663 8 1 0 0.700462 -1.301400 3.819740 9 1 0 3.335502 -0.956687 4.555689 10 1 0 2.903215 1.366061 1.202174 11 6 0 -1.243063 0.004406 -0.645041 12 6 0 -2.294859 0.690739 -0.042348 13 6 0 -2.200477 1.191811 1.255030 14 6 0 -1.016467 1.002115 1.959925 15 1 0 -0.923053 1.390030 2.969744 16 1 0 -3.042487 1.718310 1.687147 17 7 0 -3.543268 0.887595 -0.794591 18 8 0 -4.458723 1.491872 -0.235686 19 8 0 -3.599067 0.436759 -1.938767 20 1 0 -1.360992 -0.378100 -1.651380 21 1 0 0.758517 -0.727116 -0.370680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404671 0.000000 3 C 2.508546 1.479957 0.000000 4 C 3.313234 2.549298 1.365897 0.000000 5 O 4.509710 3.678702 2.244876 1.360705 0.000000 6 C 4.640284 3.682084 2.242857 2.188173 1.363354 7 C 3.647198 2.618026 1.442370 2.234913 2.237099 8 H 3.982188 3.000613 2.260829 3.283095 3.281545 9 H 5.678508 4.733068 3.314720 3.183310 2.074142 10 H 3.533695 3.023455 2.246290 1.079442 2.075343 11 C 1.391930 2.433622 3.789634 4.625986 5.862719 12 C 2.395434 2.782929 4.262518 5.218614 6.439586 13 C 2.797844 2.433134 3.784989 4.808765 5.925657 14 C 2.419057 1.405578 2.503205 3.562012 4.591199 15 H 3.402449 2.156467 2.705418 3.672500 4.482606 16 H 3.880561 3.423685 4.667423 5.675441 6.729673 17 N 3.739672 4.253689 5.733257 6.666365 7.904628 18 O 4.710034 4.947190 6.397589 7.366781 8.564530 19 O 4.112990 4.947637 6.400266 7.260318 8.525205 20 H 2.167175 3.424028 4.673554 5.402730 6.632280 21 H 1.085654 2.154707 2.712931 3.236128 4.334285 6 7 8 9 10 6 C 0.000000 7 C 1.359321 0.000000 8 H 2.187531 1.081096 0.000000 9 H 1.079279 2.245340 2.757514 0.000000 10 H 3.185722 3.306328 4.338101 4.102206 0.000000 11 C 5.960613 4.872673 5.041497 6.995324 4.738980 12 C 6.430651 5.245877 5.277906 7.453651 5.387473 13 C 5.811186 4.620179 4.605354 6.793928 5.106939 14 C 4.450306 3.308220 3.422417 5.432728 4.008809 15 H 4.229270 3.189745 3.256085 5.114449 4.214879 16 H 6.555385 5.372466 5.260825 7.487516 5.975839 17 N 7.893329 6.686246 6.640255 8.907544 6.765585 18 O 8.486384 7.257163 7.132044 9.471149 7.502093 19 O 8.579378 7.404840 7.393750 9.602494 7.280712 20 H 6.785882 5.749303 5.919056 7.805096 5.419255 21 H 4.574287 3.784250 4.229987 5.564411 3.384522 11 12 13 14 15 11 C 0.000000 12 C 1.393042 0.000000 13 C 2.436563 1.393976 0.000000 14 C 2.798682 2.395900 1.390950 0.000000 15 H 3.884460 3.382832 2.147405 1.085789 0.000000 16 H 3.408005 2.146161 1.083009 2.166126 2.498964 17 N 2.468467 1.470764 2.469125 3.739678 4.613912 18 O 3.566595 2.315492 2.722489 4.112140 4.773481 19 O 2.722390 2.315571 3.567421 4.710546 5.671265 20 H 1.083021 2.145579 3.408309 3.881393 4.967178 21 H 2.148656 3.382487 3.883408 3.401842 4.297489 16 17 18 19 20 16 H 0.000000 17 N 2.664562 0.000000 18 O 2.398809 1.231091 0.000000 19 O 3.885795 1.231058 2.180082 0.000000 20 H 4.285805 2.664282 3.885476 2.399076 0.000000 21 H 4.966125 4.614362 5.671131 4.775147 2.500864 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7891433 0.2938254 0.2782329 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2536720972 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000185 -0.002163 0.000775 Rot= 1.000000 0.000524 0.000130 0.000177 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.577920358 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001080333 0.002348364 -0.001088941 2 6 -0.001071791 -0.004724769 0.000633100 3 6 -0.000814842 0.004706862 0.002373760 4 6 0.000862424 -0.002288391 -0.001822075 5 8 0.000031055 0.000097953 -0.000109058 6 6 -0.000142713 -0.000077867 0.000023356 7 6 0.000131236 -0.000068118 0.000035997 8 1 -0.000043492 0.000010229 0.000005302 9 1 0.000003550 0.000022362 -0.000013290 10 1 0.000014932 -0.000008630 -0.000015847 11 6 0.000035183 -0.000078932 0.000027083 12 6 -0.000033200 -0.000008534 0.000003836 13 6 0.000005267 0.000044565 0.000026813 14 6 -0.000041209 -0.000016440 -0.000047057 15 1 0.000006273 0.000002553 -0.000006891 16 1 -0.000012636 -0.000003925 -0.000018022 17 7 0.000028247 0.000011338 0.000009324 18 8 -0.000002131 -0.000009058 -0.000022522 19 8 -0.000026152 0.000011391 0.000011699 20 1 -0.000001260 0.000021073 -0.000001660 21 1 -0.000009073 0.000007974 -0.000004905 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724769 RMS 0.001051004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002677285 RMS 0.000403972 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 7 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-05 DEPred=-1.28D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 1.2145D+00 1.5932D-01 Trust test= 1.05D+00 RLast= 5.31D-02 DXMaxT set to 7.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00402 0.00802 0.01421 0.01579 0.01763 Eigenvalues --- 0.01816 0.01827 0.02058 0.02097 0.02194 Eigenvalues --- 0.02241 0.02324 0.02480 0.02671 0.04911 Eigenvalues --- 0.05224 0.11172 0.12354 0.14882 0.15532 Eigenvalues --- 0.15952 0.16010 0.16025 0.16079 0.21239 Eigenvalues --- 0.21918 0.22295 0.22913 0.23628 0.24708 Eigenvalues --- 0.24972 0.26067 0.29076 0.32831 0.35304 Eigenvalues --- 0.35376 0.35612 0.35812 0.35938 0.36098 Eigenvalues --- 0.36219 0.36532 0.37765 0.39226 0.40444 Eigenvalues --- 0.42486 0.44215 0.44590 0.46051 0.46267 Eigenvalues --- 0.49620 0.50852 0.51498 0.54440 0.88096 Eigenvalues --- 0.908731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.25089512D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04424 -0.04424 Iteration 1 RMS(Cart)= 0.00075394 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65444 0.00004 -0.00002 0.00014 0.00012 2.65456 R2 2.63037 -0.00002 0.00001 -0.00007 -0.00006 2.63031 R3 2.05159 -0.00001 -0.00000 -0.00002 -0.00003 2.05156 R4 2.79671 -0.00008 0.00002 -0.00021 -0.00019 2.79652 R5 2.65616 0.00002 -0.00002 0.00005 0.00002 2.65618 R6 2.58117 0.00006 -0.00003 0.00017 0.00014 2.58132 R7 2.72568 0.00002 0.00001 0.00007 0.00007 2.72576 R8 2.57136 -0.00008 0.00002 -0.00018 -0.00016 2.57120 R9 2.03985 0.00001 0.00000 0.00003 0.00003 2.03988 R10 2.57637 0.00013 0.00000 0.00022 0.00022 2.57659 R11 2.56874 -0.00006 0.00000 -0.00013 -0.00013 2.56861 R12 2.03954 -0.00002 0.00000 -0.00005 -0.00005 2.03949 R13 2.04298 0.00003 -0.00001 0.00008 0.00008 2.04305 R14 2.63247 0.00004 0.00000 0.00009 0.00009 2.63256 R15 2.04661 -0.00001 0.00000 -0.00002 -0.00002 2.04660 R16 2.63423 0.00001 0.00000 0.00000 0.00000 2.63424 R17 2.77934 0.00000 -0.00001 -0.00003 -0.00004 2.77930 R18 2.62851 0.00001 0.00000 0.00004 0.00004 2.62856 R19 2.04659 0.00000 -0.00000 0.00000 0.00000 2.04659 R20 2.05184 -0.00001 -0.00000 -0.00001 -0.00002 2.05183 R21 2.32642 -0.00001 0.00001 -0.00001 -0.00001 2.32642 R22 2.32636 -0.00001 -0.00000 -0.00001 -0.00001 2.32635 A1 2.11123 -0.00001 -0.00002 0.00004 0.00002 2.11125 A2 2.08158 0.00001 0.00003 0.00004 0.00007 2.08165 A3 2.09037 -0.00000 -0.00001 -0.00008 -0.00009 2.09028 A4 2.10850 -0.00007 -0.00003 -0.00029 -0.00032 2.10818 A5 2.07367 0.00002 0.00004 -0.00013 -0.00009 2.07358 A6 2.09993 0.00010 0.00001 0.00041 0.00042 2.10036 A7 2.21963 0.00001 0.00005 -0.00000 0.00004 2.21967 A8 2.22069 0.00002 0.00000 0.00004 0.00003 2.22072 A9 1.84020 0.00004 0.00002 -0.00002 -0.00001 1.84020 A10 1.93448 -0.00002 -0.00002 0.00007 0.00005 1.93453 A11 2.32308 0.00001 0.00001 0.00002 0.00003 2.32311 A12 2.02556 0.00000 0.00000 -0.00008 -0.00007 2.02548 A13 1.86555 -0.00001 0.00002 -0.00010 -0.00009 1.86547 A14 1.92862 0.00003 -0.00002 0.00012 0.00010 1.92872 A15 2.02021 -0.00004 -0.00001 -0.00018 -0.00019 2.02002 A16 2.33435 0.00000 0.00002 0.00006 0.00009 2.33444 A17 1.85572 -0.00003 0.00000 -0.00006 -0.00005 1.85567 A18 2.21067 -0.00001 0.00001 -0.00010 -0.00009 2.21058 A19 2.21655 0.00004 -0.00001 0.00017 0.00016 2.21672 A20 2.07104 0.00001 -0.00000 0.00006 0.00005 2.07110 A21 2.12483 0.00000 0.00002 0.00002 0.00003 2.12486 A22 2.08726 -0.00001 -0.00001 -0.00007 -0.00008 2.08718 A23 2.12780 0.00001 0.00001 -0.00004 -0.00003 2.12776 A24 2.07779 0.00001 -0.00001 0.00006 0.00006 2.07784 A25 2.07759 -0.00002 -0.00000 -0.00002 -0.00002 2.07757 A26 2.07175 -0.00001 -0.00001 -0.00003 -0.00003 2.07172 A27 2.08685 -0.00002 -0.00001 -0.00009 -0.00010 2.08675 A28 2.12457 0.00003 0.00001 0.00012 0.00013 2.12471 A29 2.11061 0.00000 -0.00001 0.00011 0.00010 2.11071 A30 2.08293 -0.00000 0.00003 -0.00007 -0.00004 2.08290 A31 2.08958 0.00000 -0.00001 -0.00005 -0.00006 2.08952 A32 2.05408 0.00001 0.00002 0.00005 0.00007 2.05415 A33 2.05423 0.00003 -0.00003 0.00011 0.00009 2.05432 A34 2.17487 -0.00004 0.00001 -0.00016 -0.00015 2.17472 D1 3.11762 0.00051 0.00030 -0.00096 -0.00067 3.11696 D2 0.02585 -0.00047 -0.00015 -0.00072 -0.00087 0.02498 D3 -0.02332 0.00058 0.00030 -0.00065 -0.00036 -0.02368 D4 -3.11510 -0.00040 -0.00015 -0.00041 -0.00057 -3.11566 D5 -0.01539 0.00021 0.00003 0.00089 0.00092 -0.01447 D6 3.13750 0.00012 -0.00003 -0.00006 -0.00009 3.13741 D7 3.12555 0.00014 0.00003 0.00058 0.00062 3.12617 D8 -0.00474 0.00005 -0.00002 -0.00037 -0.00040 -0.00514 D9 1.25664 -0.00268 -0.00000 0.00000 -0.00000 1.25664 D10 -1.97497 -0.00146 0.00096 0.00023 0.00119 -1.97379 D11 -1.93552 -0.00169 0.00045 -0.00026 0.00019 -1.93533 D12 1.11605 -0.00047 0.00141 -0.00003 0.00138 1.11743 D13 -0.02103 0.00045 0.00019 -0.00006 0.00014 -0.02089 D14 3.13200 0.00039 0.00011 0.00036 0.00047 3.13247 D15 -3.11305 -0.00051 -0.00025 0.00020 -0.00005 -3.11310 D16 0.03998 -0.00057 -0.00034 0.00062 0.00028 0.04026 D17 3.08499 0.00057 0.00064 0.00007 0.00071 3.08569 D18 -0.04341 0.00059 0.00063 -0.00060 0.00003 -0.04338 D19 0.01771 -0.00044 -0.00015 -0.00012 -0.00027 0.01744 D20 -3.11068 -0.00042 -0.00016 -0.00079 -0.00095 -3.11163 D21 -3.08594 -0.00057 -0.00066 -0.00004 -0.00069 -3.08663 D22 0.07780 -0.00064 -0.00070 -0.00071 -0.00141 0.07639 D23 -0.01872 0.00044 0.00014 0.00015 0.00029 -0.01843 D24 -3.13817 0.00036 0.00009 -0.00052 -0.00043 -3.13859 D25 -0.00987 0.00026 0.00011 0.00004 0.00015 -0.00972 D26 3.12099 0.00025 0.00012 0.00059 0.00070 3.12170 D27 -0.00283 0.00004 -0.00001 0.00006 0.00005 -0.00278 D28 3.13379 -0.00013 0.00005 0.00039 0.00044 3.13422 D29 0.01347 -0.00030 -0.00008 -0.00013 -0.00021 0.01326 D30 3.13282 -0.00022 -0.00003 0.00054 0.00051 3.13332 D31 -3.12192 -0.00010 -0.00016 -0.00054 -0.00070 -3.12261 D32 -0.00257 -0.00002 -0.00011 0.00013 0.00002 -0.00255 D33 -0.00026 0.00006 0.00005 -0.00030 -0.00025 -0.00051 D34 -3.13732 -0.00003 0.00005 -0.00078 -0.00073 -3.13804 D35 3.13028 0.00015 0.00010 0.00064 0.00074 3.13103 D36 -0.00677 0.00006 0.00011 0.00016 0.00026 -0.00651 D37 0.00493 -0.00008 -0.00001 -0.00046 -0.00047 0.00446 D38 -3.13979 -0.00014 -0.00001 -0.00011 -0.00013 -3.13991 D39 -3.14120 0.00001 -0.00001 0.00002 0.00001 -3.14118 D40 -0.00273 -0.00005 -0.00002 0.00037 0.00035 -0.00238 D41 3.13563 0.00004 0.00004 0.00059 0.00063 3.13626 D42 -0.00620 0.00005 0.00005 0.00061 0.00066 -0.00554 D43 -0.00156 -0.00005 0.00004 0.00012 0.00016 -0.00140 D44 3.13979 -0.00004 0.00006 0.00014 0.00019 3.13999 D45 0.00595 -0.00018 -0.00012 0.00064 0.00052 0.00647 D46 3.13606 -0.00013 -0.00003 0.00022 0.00019 3.13624 D47 -3.13245 -0.00012 -0.00011 0.00028 0.00017 -3.13228 D48 -0.00234 -0.00006 -0.00002 -0.00014 -0.00016 -0.00250 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002432 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-2.158617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066994 -0.181433 0.076605 2 6 0 0.069733 0.326172 1.379265 3 6 0 1.310186 0.100228 2.153986 4 6 0 2.530512 0.677340 1.945104 5 8 0 3.420767 0.284872 2.896262 6 6 0 2.754277 -0.552560 3.740985 7 6 0 1.461193 -0.695819 3.347322 8 1 0 0.700585 -1.302058 3.819345 9 1 0 3.336007 -0.957840 4.554696 10 1 0 2.903117 1.366604 1.202602 11 6 0 -1.243048 0.003889 -0.644461 12 6 0 -2.295011 0.690454 -0.042210 13 6 0 -2.200699 1.192358 1.254852 14 6 0 -1.016819 1.002776 1.960040 15 1 0 -0.923555 1.391190 2.969671 16 1 0 -3.042804 1.719085 1.686509 17 7 0 -3.543233 0.887184 -0.794757 18 8 0 -4.458573 1.492239 -0.236515 19 8 0 -3.599169 0.435472 -1.938575 20 1 0 -1.360722 -0.378646 -1.650810 21 1 0 0.758882 -0.726403 -0.370105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404735 0.000000 3 C 2.508281 1.479854 0.000000 4 C 3.312977 2.549299 1.365973 0.000000 5 O 4.509145 3.678643 2.244909 1.360620 0.000000 6 C 4.639503 3.681939 2.242788 2.188130 1.363473 7 C 3.646579 2.617991 1.442409 2.234999 2.237217 8 H 3.981593 3.000516 2.260850 3.283204 3.281740 9 H 5.677722 4.732927 3.314645 3.183176 2.074108 10 H 3.533532 3.023537 2.246390 1.079458 2.075232 11 C 1.391899 2.433665 3.789405 4.625920 5.862324 12 C 2.395488 2.783039 4.262522 5.218741 6.439661 13 C 2.797904 2.433232 3.785169 4.808955 5.926098 14 C 2.419059 1.405591 2.503430 3.562259 4.591739 15 H 3.402451 2.156450 2.705832 3.672860 4.483577 16 H 3.880619 3.423812 4.667736 5.675734 6.730395 17 N 3.739712 4.253778 5.733242 6.666427 7.904663 18 O 4.710116 4.947324 6.397717 7.366874 8.564814 19 O 4.113123 4.947812 6.400251 7.260472 8.525129 20 H 2.167161 3.424080 4.673279 5.402537 6.631648 21 H 1.085640 2.154794 2.712616 3.235638 4.333297 6 7 8 9 10 6 C 0.000000 7 C 1.359250 0.000000 8 H 2.187587 1.081136 0.000000 9 H 1.079253 2.245292 2.757658 0.000000 10 H 3.185708 3.306442 4.338231 4.102069 0.000000 11 C 5.959898 4.872047 5.040711 6.994563 4.739127 12 C 6.430627 5.245927 5.277813 7.453643 5.387696 13 C 5.811831 4.620940 4.606103 6.794662 5.107057 14 C 4.451068 3.309126 3.423266 5.433540 4.008988 15 H 4.230785 3.191433 3.257815 5.116065 4.215039 16 H 6.556477 5.373643 5.262058 7.488769 5.975984 17 N 7.893317 6.686329 6.640234 8.907565 6.765701 18 O 8.486868 7.257762 7.132672 9.471752 7.502088 19 O 8.579038 7.404578 7.393276 9.602112 7.281052 20 H 6.784904 5.748489 5.918130 7.804040 5.419242 21 H 4.573061 3.783310 4.229216 5.563165 3.384055 11 12 13 14 15 11 C 0.000000 12 C 1.393091 0.000000 13 C 2.436585 1.393978 0.000000 14 C 2.798639 2.395897 1.390972 0.000000 15 H 3.884409 3.382802 2.147379 1.085781 0.000000 16 H 3.407997 2.146101 1.083010 2.166225 2.499047 17 N 2.468531 1.470744 2.469094 3.739657 4.613855 18 O 3.566680 2.315517 2.722518 4.112189 4.773489 19 O 2.722554 2.315608 3.567432 4.710579 5.671260 20 H 1.083013 2.145568 3.408296 3.881344 4.967120 21 H 2.148563 3.382493 3.883458 3.401874 4.297546 16 17 18 19 20 16 H 0.000000 17 N 2.664427 0.000000 18 O 2.398726 1.231087 0.000000 19 O 3.885671 1.231053 2.179986 0.000000 20 H 4.285740 2.664301 3.885501 2.399217 0.000000 21 H 4.966175 4.614345 5.671160 4.775213 2.500772 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7891578 0.2938105 0.2782356 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2480469245 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000068 -0.000390 0.000092 Rot= 1.000000 0.000055 -0.000004 0.000019 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) = -665.577920579 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001041653 0.002316529 -0.001040085 2 6 -0.001132260 -0.004707267 0.000518709 3 6 -0.000700056 0.004696085 0.002390890 4 6 0.000777653 -0.002291829 -0.001860327 5 8 -0.000013580 0.000016715 -0.000033197 6 6 -0.000030803 -0.000030452 0.000035882 7 6 0.000056726 -0.000006316 0.000016240 8 1 -0.000009826 0.000013115 -0.000008406 9 1 0.000007627 0.000000017 -0.000002840 10 1 -0.000005337 0.000000818 -0.000004664 11 6 0.000011104 0.000013334 -0.000003545 12 6 0.000008856 -0.000002996 0.000002643 13 6 0.000004255 -0.000006247 0.000015926 14 6 -0.000014332 -0.000002743 -0.000031505 15 1 0.000005458 -0.000002032 0.000004803 16 1 -0.000002314 0.000001951 -0.000006710 17 7 -0.000014027 -0.000000167 -0.000009146 18 8 0.000005638 0.000003684 0.000012226 19 8 0.000010058 -0.000005389 -0.000001004 20 1 -0.000005252 -0.000001215 -0.000001454 21 1 -0.000001242 -0.000005596 0.000005566 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707267 RMS 0.001045259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002663681 RMS 0.000401161 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 7 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.21D-07 DEPred=-2.16D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.99D-03 DXMaxT set to 7.22D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00403 0.00790 0.01419 0.01577 0.01779 Eigenvalues --- 0.01824 0.01846 0.02059 0.02122 0.02200 Eigenvalues --- 0.02268 0.02323 0.02660 0.02674 0.04921 Eigenvalues --- 0.05223 0.11175 0.12190 0.14884 0.15431 Eigenvalues --- 0.15910 0.16012 0.16020 0.16079 0.20507 Eigenvalues --- 0.21594 0.21959 0.22907 0.23298 0.24369 Eigenvalues --- 0.24981 0.25675 0.29599 0.32840 0.35293 Eigenvalues --- 0.35372 0.35615 0.35763 0.35927 0.36114 Eigenvalues --- 0.36238 0.36616 0.37534 0.39226 0.40403 Eigenvalues --- 0.42225 0.44261 0.44524 0.45972 0.46609 Eigenvalues --- 0.49499 0.50542 0.51694 0.53607 0.88136 Eigenvalues --- 0.908761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.92333905D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97627 0.03024 -0.00650 Iteration 1 RMS(Cart)= 0.00016275 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65456 0.00001 -0.00001 0.00007 0.00006 2.65462 R2 2.63031 -0.00001 0.00000 -0.00003 -0.00003 2.63028 R3 2.05156 -0.00000 0.00000 -0.00000 -0.00000 2.05156 R4 2.79652 -0.00002 0.00001 -0.00008 -0.00007 2.79645 R5 2.65618 -0.00002 -0.00000 -0.00001 -0.00001 2.65617 R6 2.58132 -0.00002 -0.00001 0.00001 0.00000 2.58132 R7 2.72576 0.00001 -0.00000 0.00006 0.00006 2.72582 R8 2.57120 -0.00001 0.00001 -0.00005 -0.00005 2.57115 R9 2.03988 0.00000 -0.00000 0.00001 0.00001 2.03989 R10 2.57659 0.00004 -0.00000 0.00008 0.00008 2.57667 R11 2.56861 -0.00001 0.00000 -0.00005 -0.00005 2.56856 R12 2.03949 0.00000 0.00000 -0.00000 0.00000 2.03949 R13 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R14 2.63256 -0.00000 -0.00000 -0.00001 -0.00001 2.63255 R15 2.04660 0.00000 0.00000 0.00000 0.00001 2.04660 R16 2.63424 0.00001 -0.00000 0.00000 0.00000 2.63424 R17 2.77930 -0.00000 -0.00000 -0.00001 -0.00001 2.77929 R18 2.62856 -0.00001 -0.00000 -0.00002 -0.00002 2.62853 R19 2.04659 -0.00000 -0.00000 0.00000 -0.00000 2.04659 R20 2.05183 0.00000 -0.00000 0.00001 0.00001 2.05184 R21 2.32642 0.00000 0.00000 0.00000 0.00000 2.32642 R22 2.32635 0.00000 0.00000 0.00000 0.00001 2.32636 A1 2.11125 -0.00001 -0.00000 0.00003 0.00002 2.11128 A2 2.08165 0.00000 0.00000 -0.00004 -0.00003 2.08161 A3 2.09028 0.00001 0.00000 0.00001 0.00001 2.09029 A4 2.10818 -0.00002 0.00000 -0.00011 -0.00011 2.10806 A5 2.07358 0.00003 0.00001 -0.00005 -0.00004 2.07354 A6 2.10036 0.00003 -0.00001 0.00016 0.00015 2.10051 A7 2.21967 0.00001 0.00001 0.00002 0.00003 2.21970 A8 2.22072 0.00002 -0.00000 0.00003 0.00003 2.22076 A9 1.84020 0.00004 0.00000 -0.00005 -0.00005 1.84014 A10 1.93453 -0.00002 -0.00000 0.00001 0.00001 1.93454 A11 2.32311 0.00000 0.00000 -0.00005 -0.00005 2.32306 A12 2.02548 0.00002 0.00000 0.00004 0.00004 2.02552 A13 1.86547 0.00002 0.00000 0.00005 0.00005 1.86552 A14 1.92872 -0.00002 -0.00001 -0.00008 -0.00008 1.92863 A15 2.02002 -0.00000 0.00000 -0.00003 -0.00002 2.02000 A16 2.33444 0.00001 0.00000 0.00011 0.00011 2.33454 A17 1.85567 -0.00001 0.00000 0.00007 0.00007 1.85574 A18 2.21058 -0.00001 0.00000 -0.00016 -0.00016 2.21042 A19 2.21672 0.00002 -0.00001 0.00010 0.00009 2.21681 A20 2.07110 -0.00001 -0.00000 -0.00002 -0.00002 2.07108 A21 2.12486 0.00001 0.00000 0.00005 0.00005 2.12491 A22 2.08718 0.00000 0.00000 -0.00003 -0.00003 2.08715 A23 2.12776 0.00002 0.00000 0.00002 0.00002 2.12778 A24 2.07784 -0.00001 -0.00000 -0.00001 -0.00001 2.07783 A25 2.07757 -0.00001 0.00000 -0.00001 -0.00001 2.07756 A26 2.07172 -0.00000 -0.00000 -0.00001 -0.00001 2.07171 A27 2.08675 -0.00001 0.00000 -0.00006 -0.00006 2.08670 A28 2.12471 0.00001 -0.00000 0.00007 0.00007 2.12478 A29 2.11071 -0.00001 -0.00000 0.00004 0.00003 2.11074 A30 2.08290 0.00000 0.00001 -0.00006 -0.00006 2.08284 A31 2.08952 0.00001 -0.00000 0.00003 0.00003 2.08954 A32 2.05415 -0.00001 0.00000 -0.00003 -0.00003 2.05411 A33 2.05432 -0.00001 -0.00001 -0.00001 -0.00002 2.05430 A34 2.17472 0.00002 0.00000 0.00004 0.00005 2.17477 D1 3.11696 0.00052 0.00006 -0.00001 0.00005 3.11701 D2 0.02498 -0.00045 -0.00000 0.00017 0.00016 0.02514 D3 -0.02368 0.00058 0.00005 0.00000 0.00006 -0.02363 D4 -3.11566 -0.00038 -0.00001 0.00018 0.00017 -3.11549 D5 -0.01447 0.00019 -0.00002 -0.00020 -0.00022 -0.01469 D6 3.13741 0.00013 -0.00000 -0.00004 -0.00005 3.13737 D7 3.12617 0.00013 -0.00001 -0.00022 -0.00023 3.12594 D8 -0.00514 0.00006 0.00001 -0.00006 -0.00005 -0.00519 D9 1.25664 -0.00266 0.00000 0.00000 -0.00000 1.25664 D10 -1.97379 -0.00146 0.00011 0.00007 0.00018 -1.97360 D11 -1.93533 -0.00168 0.00006 -0.00018 -0.00012 -1.93545 D12 1.11743 -0.00048 0.00017 -0.00011 0.00006 1.11750 D13 -0.02089 0.00045 0.00003 -0.00001 0.00001 -0.02088 D14 3.13247 0.00038 0.00000 -0.00010 -0.00010 3.13237 D15 -3.11310 -0.00051 -0.00004 0.00017 0.00013 -3.11297 D16 0.04026 -0.00058 -0.00006 0.00008 0.00002 0.04029 D17 3.08569 0.00057 0.00008 0.00008 0.00015 3.08585 D18 -0.04338 0.00059 0.00009 -0.00000 0.00009 -0.04329 D19 0.01744 -0.00043 -0.00002 0.00002 0.00000 0.01744 D20 -3.11163 -0.00040 -0.00000 -0.00006 -0.00007 -3.11170 D21 -3.08663 -0.00056 -0.00008 -0.00006 -0.00014 -3.08677 D22 0.07639 -0.00063 -0.00007 -0.00024 -0.00031 0.07608 D23 -0.01843 0.00043 0.00001 -0.00000 0.00001 -0.01842 D24 -3.13859 0.00037 0.00002 -0.00018 -0.00016 -3.13875 D25 -0.00972 0.00026 0.00001 -0.00003 -0.00001 -0.00973 D26 3.12170 0.00024 0.00000 0.00004 0.00004 3.12174 D27 -0.00278 0.00003 -0.00000 0.00002 0.00002 -0.00276 D28 3.13422 -0.00013 -0.00000 0.00004 0.00004 3.13426 D29 0.01326 -0.00029 -0.00001 -0.00001 -0.00002 0.01324 D30 3.13332 -0.00023 -0.00002 0.00016 0.00014 3.13347 D31 -3.12261 -0.00008 -0.00001 -0.00003 -0.00004 -3.12265 D32 -0.00255 -0.00002 -0.00002 0.00014 0.00012 -0.00242 D33 -0.00051 0.00007 0.00001 0.00009 0.00011 -0.00040 D34 -3.13804 -0.00001 0.00002 0.00012 0.00015 -3.13789 D35 3.13103 0.00014 -0.00000 -0.00006 -0.00007 3.13096 D36 -0.00651 0.00005 0.00001 -0.00003 -0.00002 -0.00653 D37 0.00446 -0.00007 0.00001 0.00006 0.00007 0.00453 D38 -3.13991 -0.00014 0.00000 -0.00003 -0.00003 -3.13995 D39 -3.14118 0.00001 -0.00000 0.00003 0.00002 -3.14116 D40 -0.00238 -0.00006 -0.00001 -0.00007 -0.00008 -0.00245 D41 3.13626 0.00004 -0.00001 0.00001 0.00000 3.13626 D42 -0.00554 0.00004 -0.00001 0.00002 0.00001 -0.00553 D43 -0.00140 -0.00004 0.00000 0.00004 0.00004 -0.00136 D44 3.13999 -0.00004 0.00000 0.00005 0.00005 3.14004 D45 0.00647 -0.00020 -0.00003 -0.00010 -0.00013 0.00634 D46 3.13624 -0.00013 -0.00001 -0.00001 -0.00002 3.13623 D47 -3.13228 -0.00013 -0.00002 -0.00000 -0.00002 -3.13230 D48 -0.00250 -0.00006 0.00000 0.00008 0.00009 -0.00242 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.767051D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3919 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4799 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4056 -DE/DX = 0.0 ! ! R6 R(3,4) 1.366 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4424 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3606 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3635 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3593 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0793 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3931 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.394 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4707 -DE/DX = 0.0 ! ! R18 R(13,14) 1.391 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0858 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2311 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2311 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.9659 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.2696 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.7644 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7895 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.8074 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.3415 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.1778 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.2381 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.4354 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.8407 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.1044 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0515 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8833 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.5073 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7386 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.7534 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.322 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6569 -DE/DX = 0.0 ! ! A19 A(6,7,8) 127.0084 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.6651 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7457 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5866 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.9118 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0515 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.0362 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.701 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5621 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7367 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9348 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.3412 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.7205 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.6939 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7038 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.6023 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 178.5885 -DE/DX = 0.0005 ! ! D2 D(11,1,2,14) 1.4312 -DE/DX = -0.0004 ! ! D3 D(21,1,2,3) -1.3569 -DE/DX = 0.0006 ! ! D4 D(21,1,2,14) -178.5143 -DE/DX = -0.0004 ! ! D5 D(2,1,11,12) -0.8289 -DE/DX = 0.0002 ! ! D6 D(2,1,11,20) 179.7605 -DE/DX = 0.0001 ! ! D7 D(21,1,11,12) 179.1162 -DE/DX = 0.0001 ! ! D8 D(21,1,11,20) -0.2943 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) 72.0 -DE/DX = -0.0027 ! ! D10 D(1,2,3,7) -113.0896 -DE/DX = -0.0015 ! ! D11 D(14,2,3,4) -110.8862 -DE/DX = -0.0017 ! ! D12 D(14,2,3,7) 64.0242 -DE/DX = -0.0005 ! ! D13 D(1,2,14,13) -1.1971 -DE/DX = 0.0004 ! ! D14 D(1,2,14,15) 179.4773 -DE/DX = 0.0004 ! ! D15 D(3,2,14,13) -178.3676 -DE/DX = -0.0005 ! ! D16 D(3,2,14,15) 2.3068 -DE/DX = -0.0006 ! ! D17 D(2,3,4,5) 176.7973 -DE/DX = 0.0006 ! ! D18 D(2,3,4,10) -2.4853 -DE/DX = 0.0006 ! ! D19 D(7,3,4,5) 0.9991 -DE/DX = -0.0004 ! ! D20 D(7,3,4,10) -178.2835 -DE/DX = -0.0004 ! ! D21 D(2,3,7,6) -176.8507 -DE/DX = -0.0006 ! ! D22 D(2,3,7,8) 4.377 -DE/DX = -0.0006 ! ! D23 D(4,3,7,6) -1.0559 -DE/DX = 0.0004 ! ! D24 D(4,3,7,8) -179.8282 -DE/DX = 0.0004 ! ! D25 D(3,4,5,6) -0.557 -DE/DX = 0.0003 ! ! D26 D(10,4,5,6) 178.86 -DE/DX = 0.0002 ! ! D27 D(4,5,6,7) -0.1592 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.5779 -DE/DX = -0.0001 ! ! D29 D(5,6,7,3) 0.7595 -DE/DX = -0.0003 ! ! D30 D(5,6,7,8) 179.5262 -DE/DX = -0.0002 ! ! D31 D(9,6,7,3) -178.9126 -DE/DX = -0.0001 ! ! D32 D(9,6,7,8) -0.1459 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.029 -DE/DX = 0.0001 ! ! D34 D(1,11,12,17) -179.7966 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.3946 -DE/DX = 0.0001 ! ! D36 D(20,11,12,17) -0.373 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) 0.2558 -DE/DX = -0.0001 ! ! D38 D(11,12,13,16) -179.9038 -DE/DX = -0.0001 ! ! D39 D(17,12,13,14) -179.9766 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.1361 -DE/DX = -0.0001 ! ! D41 D(11,12,17,18) 179.6942 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.3176 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.0801 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.908 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.3705 -DE/DX = -0.0002 ! ! D46 D(12,13,14,15) 179.6936 -DE/DX = -0.0001 ! ! D47 D(16,13,14,2) -179.4663 -DE/DX = -0.0001 ! ! D48 D(16,13,14,15) -0.1433 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02975154 RMS(Int)= 0.01560070 Iteration 2 RMS(Cart)= 0.00160027 RMS(Int)= 0.01558353 Iteration 3 RMS(Cart)= 0.00001446 RMS(Int)= 0.01558353 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01558353 Iteration 1 RMS(Cart)= 0.01801811 RMS(Int)= 0.00897126 Iteration 2 RMS(Cart)= 0.01040307 RMS(Int)= 0.01000614 Iteration 3 RMS(Cart)= 0.00599693 RMS(Int)= 0.01136926 Iteration 4 RMS(Cart)= 0.00345400 RMS(Int)= 0.01232626 Iteration 5 RMS(Cart)= 0.00198842 RMS(Int)= 0.01292061 Iteration 6 RMS(Cart)= 0.00114440 RMS(Int)= 0.01327494 Iteration 7 RMS(Cart)= 0.00065854 RMS(Int)= 0.01348255 Iteration 8 RMS(Cart)= 0.00037892 RMS(Int)= 0.01360316 Iteration 9 RMS(Cart)= 0.00021802 RMS(Int)= 0.01367294 Iteration 10 RMS(Cart)= 0.00012544 RMS(Int)= 0.01371320 Iteration 11 RMS(Cart)= 0.00007217 RMS(Int)= 0.01373641 Iteration 12 RMS(Cart)= 0.00004152 RMS(Int)= 0.01374977 Iteration 13 RMS(Cart)= 0.00002389 RMS(Int)= 0.01375747 Iteration 14 RMS(Cart)= 0.00001374 RMS(Int)= 0.01376189 Iteration 15 RMS(Cart)= 0.00000791 RMS(Int)= 0.01376444 Iteration 16 RMS(Cart)= 0.00000455 RMS(Int)= 0.01376591 Iteration 17 RMS(Cart)= 0.00000262 RMS(Int)= 0.01376675 Iteration 18 RMS(Cart)= 0.00000151 RMS(Int)= 0.01376724 Iteration 19 RMS(Cart)= 0.00000087 RMS(Int)= 0.01376751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079539 -0.214405 0.070198 2 6 0 0.100714 0.355778 1.342287 3 6 0 1.332367 0.096575 2.120624 4 6 0 2.527728 0.752253 2.015347 5 8 0 3.399373 0.333915 2.972264 6 6 0 2.739055 -0.583241 3.733877 7 6 0 1.467654 -0.748177 3.283264 8 1 0 0.711620 -1.402376 3.695355 9 1 0 3.304161 -1.011041 4.547819 10 1 0 2.892504 1.516792 1.345541 11 6 0 -1.266460 -0.038580 -0.635304 12 6 0 -2.295565 0.687259 -0.041039 13 6 0 -2.169538 1.231497 1.235494 14 6 0 -0.974682 1.050349 1.924187 15 1 0 -0.861584 1.464017 2.921748 16 1 0 -2.998093 1.779690 1.666713 17 7 0 -3.555871 0.873388 -0.775959 18 8 0 -4.451804 1.511370 -0.222791 19 8 0 -3.640581 0.380490 -1.900962 20 1 0 -1.411463 -0.462428 -1.621461 21 1 0 0.724634 -0.798024 -0.367391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405635 0.000000 3 C 2.508871 1.479853 0.000000 4 C 3.393504 2.549627 1.367437 0.000000 5 O 4.563493 3.679464 2.248140 1.360316 0.000000 6 C 4.637139 3.682703 2.245775 2.186675 1.362810 7 C 3.605899 2.618135 1.443482 2.232187 2.235886 8 H 3.896019 3.000206 2.260964 3.280716 3.280486 9 H 5.668610 4.733467 3.317538 3.182054 2.073728 10 H 3.668321 3.023584 2.247620 1.079918 2.074208 11 C 1.391916 2.436298 3.790423 4.695448 5.909593 12 C 2.395025 2.786687 4.264222 5.243768 6.452687 13 C 2.795827 2.435638 3.786138 4.785620 5.902101 14 C 2.416229 1.406241 2.504146 3.516254 4.554569 15 H 3.400004 2.156132 2.706495 3.579889 4.408564 16 H 3.878561 3.425694 4.668168 5.631329 6.687473 17 N 3.739540 4.257405 5.734849 6.694493 7.919319 18 O 4.709655 4.950786 6.399209 7.368812 8.557789 19 O 4.113440 4.951420 6.401872 7.315990 8.562210 20 H 2.167314 3.426360 4.673788 5.497186 6.699300 21 H 1.085721 2.154887 2.712908 3.366296 4.425925 6 7 8 9 10 6 C 0.000000 7 C 1.358940 0.000000 8 H 2.186998 1.081380 0.000000 9 H 1.079286 2.245208 2.757011 0.000000 10 H 3.183996 3.303794 4.335830 4.100486 0.000000 11 C 5.952357 4.830536 4.952509 6.978612 4.862089 12 C 6.419623 5.222383 5.231670 7.436315 5.433856 13 C 5.799093 4.619701 4.614030 6.779518 5.071270 14 C 4.442458 3.323671 3.463597 5.425981 3.937960 15 H 4.220832 3.232622 3.360006 5.111111 4.071902 16 H 6.539990 5.380171 5.291776 7.470432 5.905201 17 N 7.879497 6.659021 6.586594 8.885591 6.818817 18 O 8.470600 7.241405 7.106527 9.448612 7.509897 19 O 8.566209 7.365062 7.310200 9.578756 7.383235 20 H 6.776507 5.694497 5.801682 7.784479 5.589682 21 H 4.574323 3.725835 4.107471 5.555054 3.604465 11 12 13 14 15 11 C 0.000000 12 C 1.392498 0.000000 13 C 2.434858 1.393418 0.000000 14 C 2.796766 2.395554 1.390969 0.000000 15 H 3.882568 3.381975 2.146686 1.085835 0.000000 16 H 3.406456 2.145545 1.083036 2.166200 2.497885 17 N 2.468374 1.470755 2.469029 3.739605 4.613140 18 O 3.566361 2.315504 2.722804 4.112473 4.772845 19 O 2.722859 2.315705 3.567287 4.710360 5.670571 20 H 1.083134 2.145030 3.406795 3.879549 4.965310 21 H 2.147787 3.381446 3.881293 3.399337 4.295504 16 17 18 19 20 16 H 0.000000 17 N 2.664422 0.000000 18 O 2.399062 1.231143 0.000000 19 O 3.885724 1.231160 2.180190 0.000000 20 H 4.284457 2.664162 3.885335 2.399499 0.000000 21 H 4.963959 4.613379 5.670073 4.774499 2.499646 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7890660 0.2927799 0.2789794 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.1061979258 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.19D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.003171 -0.005339 0.009847 Rot= 0.999998 0.002101 -0.000497 -0.000178 Ang= 0.25 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) = -665.576251995 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002461342 0.003629068 -0.001405899 2 6 -0.005991688 -0.011221674 0.000714616 3 6 0.001600989 0.011359068 0.007326506 4 6 0.000648003 -0.003330200 -0.003970815 5 8 -0.000137039 0.000437759 -0.000138365 6 6 -0.000425907 0.000785636 0.000939142 7 6 -0.000371062 -0.002993469 -0.002096910 8 1 0.000261884 -0.000374854 -0.000378609 9 1 -0.000066025 -0.000069156 -0.000024994 10 1 0.000102077 -0.000727229 -0.000336264 11 6 0.000082859 -0.000392342 -0.000281890 12 6 0.000042167 0.000044330 0.000027379 13 6 -0.000124705 0.000208134 0.000077510 14 6 0.001760433 0.002273462 -0.000350061 15 1 0.000050762 0.000113527 -0.000041223 16 1 0.000006421 -0.000079971 0.000091970 17 7 -0.000258161 0.000033964 -0.000192901 18 8 0.000134390 -0.000082479 -0.000062332 19 8 0.000043853 0.000091553 0.000226983 20 1 0.000049265 -0.000016921 0.000078503 21 1 0.000130143 0.000311793 -0.000202346 ------------------------------------------------------------------- Cartesian Forces: Max 0.011359068 RMS 0.002586904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004082900 RMS 0.000797197 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 8 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00403 0.00799 0.01420 0.01584 0.01779 Eigenvalues --- 0.01825 0.01847 0.02065 0.02122 0.02201 Eigenvalues --- 0.02269 0.02330 0.02660 0.02674 0.04926 Eigenvalues --- 0.05223 0.11175 0.12181 0.14878 0.15431 Eigenvalues --- 0.15910 0.16011 0.16020 0.16077 0.20395 Eigenvalues --- 0.21430 0.21938 0.22855 0.23194 0.24352 Eigenvalues --- 0.24965 0.25628 0.29591 0.32829 0.35293 Eigenvalues --- 0.35370 0.35615 0.35758 0.35926 0.36113 Eigenvalues --- 0.36237 0.36607 0.37527 0.39218 0.40398 Eigenvalues --- 0.42219 0.44250 0.44497 0.45965 0.46609 Eigenvalues --- 0.49490 0.50540 0.51692 0.53605 0.88135 Eigenvalues --- 0.908761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12204670D-03 EMin= 4.02569741D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06125479 RMS(Int)= 0.00150067 Iteration 2 RMS(Cart)= 0.00260376 RMS(Int)= 0.00029925 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00029924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029924 Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000576 Iteration 4 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000624 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000655 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65626 -0.00057 0.00000 -0.00206 -0.00198 2.65428 R2 2.63034 -0.00003 0.00000 0.00032 0.00032 2.63066 R3 2.05172 0.00001 0.00000 -0.00029 -0.00029 2.05143 R4 2.79652 0.00115 0.00000 0.00646 0.00646 2.80297 R5 2.65741 -0.00052 0.00000 -0.00295 -0.00288 2.65453 R6 2.58408 -0.00129 0.00000 -0.00514 -0.00496 2.57912 R7 2.72779 -0.00037 0.00000 -0.00142 -0.00125 2.72654 R8 2.57063 -0.00002 0.00000 0.00124 0.00118 2.57181 R9 2.04075 -0.00027 0.00000 -0.00082 -0.00082 2.03993 R10 2.57534 0.00066 0.00000 0.00163 0.00140 2.57674 R11 2.56802 0.00005 0.00000 0.00036 0.00027 2.56830 R12 2.03956 -0.00003 0.00000 0.00001 0.00001 2.03956 R13 2.04351 -0.00010 0.00000 -0.00061 -0.00061 2.04290 R14 2.63144 0.00046 0.00000 0.00048 0.00040 2.63185 R15 2.04683 -0.00007 0.00000 -0.00016 -0.00016 2.04666 R16 2.63318 0.00040 0.00000 0.00048 0.00040 2.63358 R17 2.77932 0.00009 0.00000 0.00142 0.00142 2.78075 R18 2.62855 0.00005 0.00000 0.00067 0.00067 2.62922 R19 2.04664 -0.00001 0.00000 -0.00005 -0.00005 2.04659 R20 2.05193 0.00001 0.00000 -0.00002 -0.00002 2.05192 R21 2.32652 -0.00017 0.00000 -0.00042 -0.00042 2.32611 R22 2.32656 -0.00025 0.00000 -0.00047 -0.00047 2.32609 A1 2.11392 -0.00035 0.00000 -0.00256 -0.00245 2.11147 A2 2.08038 0.00022 0.00000 0.00082 0.00077 2.08115 A3 2.08888 0.00013 0.00000 0.00174 0.00169 2.09057 A4 2.10792 -0.00012 0.00000 -0.00114 -0.00213 2.10578 A5 2.06778 0.00105 0.00000 0.00671 0.00601 2.07379 A6 2.10058 -0.00065 0.00000 0.00304 0.00205 2.10263 A7 2.21814 0.00017 0.00000 0.00659 0.00500 2.22314 A8 2.21947 -0.00107 0.00000 0.00047 -0.00116 2.21831 A9 1.83453 0.00126 0.00000 0.00644 0.00553 1.84007 A10 1.93748 -0.00051 0.00000 -0.00323 -0.00300 1.93448 A11 2.32196 0.00018 0.00000 0.00081 0.00068 2.32264 A12 2.02371 0.00032 0.00000 0.00248 0.00235 2.02606 A13 1.86463 0.00009 0.00000 0.00190 0.00169 1.86632 A14 1.92803 -0.00007 0.00000 -0.00062 -0.00080 1.92723 A15 2.02030 0.00013 0.00000 -0.00042 -0.00036 2.01994 A16 2.33481 -0.00005 0.00000 0.00115 0.00120 2.33601 A17 1.85848 -0.00066 0.00000 -0.00206 -0.00190 1.85658 A18 2.20862 0.00035 0.00000 -0.00123 -0.00138 2.20725 A19 2.21575 0.00032 0.00000 0.00371 0.00356 2.21932 A20 2.07114 -0.00021 0.00000 -0.00102 -0.00107 2.07007 A21 2.12493 0.00004 0.00000 0.00112 0.00114 2.12606 A22 2.08701 0.00017 0.00000 -0.00000 0.00001 2.08702 A23 2.12670 0.00017 0.00000 0.00254 0.00241 2.12911 A24 2.07831 -0.00005 0.00000 -0.00116 -0.00111 2.07720 A25 2.07813 -0.00011 0.00000 -0.00131 -0.00126 2.07687 A26 2.07192 -0.00014 0.00000 -0.00120 -0.00124 2.07068 A27 2.08663 0.00014 0.00000 -0.00053 -0.00052 2.08612 A28 2.12463 0.00000 0.00000 0.00174 0.00176 2.12639 A29 2.11339 -0.00045 0.00000 -0.00238 -0.00229 2.11110 A30 2.08136 0.00023 0.00000 0.00009 0.00001 2.08138 A31 2.08831 0.00023 0.00000 0.00246 0.00238 2.09070 A32 2.05405 -0.00001 0.00000 -0.00080 -0.00080 2.05324 A33 2.05432 -0.00003 0.00000 -0.00033 -0.00033 2.05398 A34 2.17483 0.00004 0.00000 0.00114 0.00114 2.17596 D1 3.07633 0.00121 0.00000 0.03844 0.03842 3.11475 D2 0.06040 -0.00130 0.00000 -0.03969 -0.03976 0.02064 D3 -0.06929 0.00130 0.00000 0.03999 0.03996 -0.02933 D4 -3.08522 -0.00121 0.00000 -0.03815 -0.03822 -3.12344 D5 -0.03008 0.00061 0.00000 0.01656 0.01649 -0.01359 D6 3.12744 0.00037 0.00000 0.00913 0.00909 3.13654 D7 3.11557 0.00052 0.00000 0.01501 0.01494 3.13051 D8 -0.01010 0.00028 0.00000 0.00758 0.00755 -0.00255 D9 1.46607 -0.00408 0.00000 0.00000 0.00001 1.46608 D10 -1.85874 -0.00099 0.00000 0.11192 0.11195 -1.74679 D11 -1.80354 -0.00141 0.00000 0.07986 0.07976 -1.72378 D12 1.15483 0.00168 0.00000 0.19178 0.19170 1.34653 D13 -0.05609 0.00127 0.00000 0.04043 0.04052 -0.01557 D14 3.10217 0.00109 0.00000 0.02888 0.02901 3.13118 D15 -3.07257 -0.00127 0.00000 -0.03705 -0.03720 -3.10977 D16 0.08569 -0.00145 0.00000 -0.04860 -0.04871 0.03698 D17 3.04154 0.00064 0.00000 0.05405 0.05434 3.09588 D18 -0.08975 0.00091 0.00000 0.04650 0.04669 -0.04306 D19 0.05091 -0.00172 0.00000 -0.03762 -0.03766 0.01325 D20 -3.08038 -0.00145 0.00000 -0.04517 -0.04532 -3.12569 D21 -3.04268 -0.00065 0.00000 -0.05338 -0.05321 -3.09589 D22 0.12498 -0.00116 0.00000 -0.07026 -0.07010 0.05488 D23 -0.05220 0.00186 0.00000 0.03909 0.03916 -0.01305 D24 3.11545 0.00134 0.00000 0.02221 0.02228 3.13773 D25 -0.03007 0.00094 0.00000 0.02173 0.02171 -0.00836 D26 3.10315 0.00072 0.00000 0.02787 0.02793 3.13108 D27 -0.00546 0.00034 0.00000 0.00499 0.00496 -0.00049 D28 -3.13851 -0.00046 0.00000 -0.00596 -0.00590 3.13878 D29 0.03617 -0.00141 0.00000 -0.02780 -0.02771 0.00846 D30 -3.13162 -0.00090 0.00000 -0.01093 -0.01077 3.14079 D31 -3.11607 -0.00041 0.00000 -0.01415 -0.01416 -3.13023 D32 -0.00068 0.00011 0.00000 0.00271 0.00278 0.00210 D33 -0.00599 0.00019 0.00000 0.00724 0.00723 0.00125 D34 -3.13680 -0.00006 0.00000 -0.00058 -0.00057 -3.13737 D35 3.12003 0.00043 0.00000 0.01451 0.01447 3.13450 D36 -0.01078 0.00018 0.00000 0.00669 0.00667 -0.00411 D37 0.01015 -0.00022 0.00000 -0.00650 -0.00648 0.00367 D38 -3.12904 -0.00036 0.00000 -0.01213 -0.01210 -3.14114 D39 3.14096 0.00003 0.00000 0.00132 0.00132 -3.14090 D40 0.00177 -0.00011 0.00000 -0.00431 -0.00430 -0.00253 D41 3.13300 0.00013 0.00000 0.00493 0.00491 3.13791 D42 -0.00879 0.00012 0.00000 0.00527 0.00525 -0.00354 D43 0.00189 -0.00012 0.00000 -0.00270 -0.00268 -0.00079 D44 -3.13990 -0.00013 0.00000 -0.00236 -0.00234 3.14095 D45 0.02165 -0.00055 0.00000 -0.01802 -0.01798 0.00366 D46 -3.13668 -0.00037 0.00000 -0.00644 -0.00643 3.14007 D47 -3.12240 -0.00041 0.00000 -0.01226 -0.01223 -3.13463 D48 0.00245 -0.00023 0.00000 -0.00069 -0.00068 0.00177 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.202675 0.001800 NO RMS Displacement 0.061878 0.001200 NO Predicted change in Energy=-6.131891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096632 -0.246004 0.118752 2 6 0 0.067652 0.341485 1.383952 3 6 0 1.310222 0.122531 2.163803 4 6 0 2.487593 0.804211 2.055051 5 8 0 3.389006 0.363250 2.974385 6 6 0 2.773232 -0.615965 3.696347 7 6 0 1.501932 -0.803171 3.253785 8 1 0 0.776262 -1.509627 3.631948 9 1 0 3.369305 -1.071112 4.472494 10 1 0 2.823005 1.597128 1.403846 11 6 0 -1.272692 -0.071038 -0.605242 12 6 0 -2.295727 0.687892 -0.042151 13 6 0 -2.173570 1.273474 1.216571 14 6 0 -0.989018 1.093319 1.923792 15 1 0 -0.873274 1.542463 2.905573 16 1 0 -2.994701 1.855526 1.616404 17 7 0 -3.544862 0.874148 -0.797338 18 8 0 -4.433698 1.546057 -0.274195 19 8 0 -3.626489 0.347019 -1.906669 20 1 0 -1.412030 -0.513895 -1.583737 21 1 0 0.709117 -0.842590 -0.297559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404587 0.000000 3 C 2.509441 1.483270 0.000000 4 C 3.395648 2.553548 1.364813 0.000000 5 O 4.547032 3.682573 2.244177 1.360943 0.000000 6 C 4.601323 3.685654 2.243761 2.189141 1.363550 7 C 3.562903 2.619861 1.442823 2.234316 2.235990 8 H 3.834219 2.997036 2.259315 3.281631 3.281232 9 H 5.625708 4.736605 3.315819 3.184067 2.074154 10 H 3.684140 3.028037 2.245102 1.079485 2.075910 11 C 1.392083 2.433842 3.791639 4.688599 5.893535 12 C 2.394592 2.781965 4.264826 5.224169 6.443685 13 C 2.797801 2.433042 3.789291 4.759170 5.904292 14 C 2.418328 1.404718 2.507298 3.491080 4.561122 15 H 3.401199 2.154767 2.708152 3.544550 4.422930 16 H 3.880488 3.424085 4.672823 5.599394 6.694976 17 N 3.739552 4.253471 5.736299 6.673195 7.909831 18 O 4.709143 4.945967 6.400225 7.340299 8.552601 19 O 4.112651 4.947211 6.402364 7.299744 8.546468 20 H 2.168065 3.424662 4.675442 5.494110 6.678009 21 H 1.085570 2.154296 2.711289 3.377826 4.397894 6 7 8 9 10 6 C 0.000000 7 C 1.359085 0.000000 8 H 2.188759 1.081056 0.000000 9 H 1.079289 2.245913 2.760920 0.000000 10 H 3.186819 3.305895 4.336533 4.102992 0.000000 11 C 5.930439 4.809017 4.921537 6.952099 4.857359 12 C 6.432010 5.244872 5.269271 7.454442 5.396206 13 C 5.847231 4.687430 4.720297 6.842629 5.010547 14 C 4.496457 3.401527 3.579014 5.493234 3.880166 15 H 4.310585 3.356315 3.544551 5.223551 3.990069 16 H 6.610860 5.474430 5.441216 7.564590 5.827319 17 N 7.895059 6.685441 6.631220 8.908472 6.776256 18 O 8.507607 7.293642 7.192971 9.500920 7.448367 19 O 8.560231 7.365727 7.314891 9.573189 7.356511 20 H 6.738406 5.654775 5.743124 7.736251 5.596212 21 H 4.501468 3.638977 3.986286 5.466464 3.649044 11 12 13 14 15 11 C 0.000000 12 C 1.392712 0.000000 13 C 2.436862 1.393632 0.000000 14 C 2.798608 2.395160 1.391323 0.000000 15 H 3.884422 3.382712 2.148453 1.085827 0.000000 16 H 3.407737 2.145399 1.083008 2.167535 2.502082 17 N 2.468408 1.471508 2.468954 3.739642 4.614713 18 O 3.566027 2.315429 2.721188 4.111196 4.773631 19 O 2.721920 2.315934 3.567061 4.710165 5.671592 20 H 1.083047 2.145158 3.408278 3.881345 4.967170 21 H 2.148843 3.381819 3.883324 3.400854 4.295637 16 17 18 19 20 16 H 0.000000 17 N 2.663067 0.000000 18 O 2.396006 1.230922 0.000000 19 O 3.884172 1.230912 2.180425 0.000000 20 H 4.284846 2.663468 3.884429 2.397768 0.000000 21 H 4.966020 4.614468 5.670514 4.775133 2.502311 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7898860 0.2920805 0.2794016 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9861520674 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000489 -0.007248 0.007126 Rot= 0.999996 0.002339 0.001090 0.000929 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.576899661 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000911780 0.001575300 -0.000686229 2 6 -0.000860791 -0.003945488 0.000043795 3 6 -0.000838866 0.003190214 0.002549891 4 6 0.000568281 -0.001204341 -0.001484168 5 8 0.000351936 -0.000069936 0.000166406 6 6 0.000220670 0.000423012 -0.000425623 7 6 -0.000688748 -0.000240024 -0.000478469 8 1 0.000140293 -0.000151772 0.000133703 9 1 -0.000073430 -0.000016196 -0.000005148 10 1 0.000083392 -0.000001508 0.000082274 11 6 0.000065092 -0.000291480 0.000105370 12 6 -0.000219714 0.000157742 0.000009718 13 6 -0.000000478 0.000150494 -0.000330586 14 6 0.000368631 0.000328296 0.000354624 15 1 -0.000105822 0.000046993 -0.000072492 16 1 0.000057060 -0.000038643 0.000134874 17 7 0.000226018 -0.000002416 0.000178368 18 8 -0.000158222 -0.000040676 -0.000226702 19 8 -0.000164598 0.000105980 0.000042525 20 1 0.000088513 0.000007843 0.000018983 21 1 0.000028999 0.000016606 -0.000111115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003945488 RMS 0.000833793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707527 RMS 0.000295060 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 8 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.48D-04 DEPred=-6.13D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 1.2145D+00 9.0388D-01 Trust test= 1.06D+00 RLast= 3.01D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.00731 0.01429 0.01557 0.01779 Eigenvalues --- 0.01823 0.01835 0.02052 0.02107 0.02183 Eigenvalues --- 0.02269 0.02322 0.02662 0.02675 0.04992 Eigenvalues --- 0.05223 0.11175 0.12246 0.14884 0.15427 Eigenvalues --- 0.15910 0.16012 0.16021 0.16082 0.20399 Eigenvalues --- 0.21599 0.21959 0.22924 0.23310 0.24369 Eigenvalues --- 0.24977 0.25745 0.29620 0.32844 0.35292 Eigenvalues --- 0.35378 0.35618 0.35781 0.35927 0.36113 Eigenvalues --- 0.36238 0.36667 0.37529 0.39220 0.40406 Eigenvalues --- 0.42222 0.44273 0.44541 0.45975 0.46626 Eigenvalues --- 0.49531 0.50542 0.51714 0.53655 0.88133 Eigenvalues --- 0.908771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28102100D-05 EMin= 4.02553910D-03 Quartic linear search produced a step of 0.20927. Iteration 1 RMS(Cart)= 0.01943841 RMS(Int)= 0.00015335 Iteration 2 RMS(Cart)= 0.00024080 RMS(Int)= 0.00008435 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008435 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000269 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65428 -0.00015 -0.00041 -0.00010 -0.00049 2.65379 R2 2.63066 0.00000 0.00007 -0.00002 0.00004 2.63070 R3 2.05143 0.00005 -0.00006 0.00024 0.00018 2.05161 R4 2.80297 -0.00020 0.00135 -0.00126 0.00009 2.80306 R5 2.65453 0.00009 -0.00060 0.00039 -0.00019 2.65434 R6 2.57912 0.00025 -0.00104 0.00107 0.00009 2.57921 R7 2.72654 -0.00033 -0.00026 -0.00097 -0.00118 2.72536 R8 2.57181 0.00002 0.00025 0.00035 0.00058 2.57239 R9 2.03993 -0.00002 -0.00017 0.00002 -0.00015 2.03978 R10 2.57674 -0.00015 0.00029 -0.00099 -0.00076 2.57597 R11 2.56830 0.00030 0.00006 0.00074 0.00077 2.56907 R12 2.03956 -0.00004 0.00000 -0.00007 -0.00007 2.03949 R13 2.04290 0.00005 -0.00013 0.00018 0.00005 2.04295 R14 2.63185 0.00032 0.00008 0.00054 0.00060 2.63244 R15 2.04666 -0.00003 -0.00003 -0.00005 -0.00008 2.04658 R16 2.63358 0.00002 0.00008 -0.00023 -0.00017 2.63341 R17 2.78075 0.00009 0.00030 0.00032 0.00062 2.78136 R18 2.62922 0.00013 0.00014 0.00043 0.00057 2.62979 R19 2.04659 -0.00001 -0.00001 -0.00003 -0.00005 2.04654 R20 2.05192 -0.00006 -0.00000 -0.00017 -0.00017 2.05175 R21 2.32611 -0.00000 -0.00009 -0.00005 -0.00013 2.32597 R22 2.32609 -0.00007 -0.00010 -0.00009 -0.00019 2.32590 A1 2.11147 -0.00010 -0.00051 -0.00009 -0.00057 2.11090 A2 2.08115 0.00012 0.00016 0.00071 0.00086 2.08201 A3 2.09057 -0.00003 0.00035 -0.00062 -0.00028 2.09028 A4 2.10578 0.00016 -0.00045 0.00068 -0.00004 2.10575 A5 2.07379 0.00018 0.00126 -0.00004 0.00103 2.07482 A6 2.10263 -0.00031 0.00043 -0.00052 -0.00036 2.10227 A7 2.22314 -0.00017 0.00105 -0.00161 -0.00104 2.22210 A8 2.21831 0.00005 -0.00024 0.00198 0.00126 2.21958 A9 1.84007 0.00017 0.00116 0.00002 0.00093 1.84100 A10 1.93448 0.00005 -0.00063 0.00078 0.00023 1.93471 A11 2.32264 0.00009 0.00014 0.00087 0.00097 2.32361 A12 2.02606 -0.00014 0.00049 -0.00166 -0.00121 2.02486 A13 1.86632 -0.00029 0.00035 -0.00178 -0.00148 1.86483 A14 1.92723 0.00040 -0.00017 0.00210 0.00189 1.92912 A15 2.01994 -0.00013 -0.00008 -0.00025 -0.00032 2.01962 A16 2.33601 -0.00026 0.00025 -0.00184 -0.00158 2.33444 A17 1.85658 -0.00032 -0.00040 -0.00117 -0.00150 1.85508 A18 2.20725 0.00040 -0.00029 0.00289 0.00256 2.20981 A19 2.21932 -0.00008 0.00075 -0.00175 -0.00105 2.21826 A20 2.07007 0.00010 -0.00022 0.00053 0.00028 2.07036 A21 2.12606 -0.00013 0.00024 -0.00106 -0.00082 2.12525 A22 2.08702 0.00003 0.00000 0.00055 0.00056 2.08758 A23 2.12911 -0.00013 0.00050 -0.00066 -0.00019 2.12892 A24 2.07720 0.00005 -0.00023 0.00029 0.00007 2.07727 A25 2.07687 0.00008 -0.00026 0.00038 0.00013 2.07700 A26 2.07068 0.00006 -0.00026 0.00045 0.00018 2.07085 A27 2.08612 0.00011 -0.00011 0.00102 0.00091 2.08703 A28 2.12639 -0.00017 0.00037 -0.00145 -0.00108 2.12530 A29 2.11110 -0.00010 -0.00048 -0.00018 -0.00063 2.11047 A30 2.08138 0.00018 0.00000 0.00121 0.00119 2.08257 A31 2.09070 -0.00007 0.00050 -0.00105 -0.00057 2.09013 A32 2.05324 0.00029 -0.00017 0.00094 0.00077 2.05402 A33 2.05398 0.00007 -0.00007 0.00014 0.00007 2.05405 A34 2.17596 -0.00036 0.00024 -0.00108 -0.00084 2.17512 D1 3.11475 0.00041 0.00804 0.00220 0.01024 3.12499 D2 0.02064 -0.00041 -0.00832 -0.00072 -0.00906 0.01159 D3 -0.02933 0.00047 0.00836 0.00310 0.01147 -0.01786 D4 -3.12344 -0.00035 -0.00800 0.00019 -0.00783 -3.13127 D5 -0.01359 0.00025 0.00345 0.00336 0.00680 -0.00679 D6 3.13654 0.00010 0.00190 -0.00001 0.00189 3.13842 D7 3.13051 0.00019 0.00313 0.00245 0.00557 3.13607 D8 -0.00255 0.00005 0.00158 -0.00092 0.00066 -0.00190 D9 1.46608 -0.00171 0.00000 0.00000 0.00000 1.46608 D10 -1.74679 -0.00074 0.02343 0.00831 0.03173 -1.71506 D11 -1.72378 -0.00086 0.01669 0.00298 0.01964 -1.70414 D12 1.34653 0.00012 0.04012 0.01128 0.05137 1.39790 D13 -0.01557 0.00032 0.00848 -0.00297 0.00553 -0.01004 D14 3.13118 0.00034 0.00607 -0.00007 0.00603 3.13721 D15 -3.10977 -0.00051 -0.00779 -0.00591 -0.01373 -3.12351 D16 0.03698 -0.00050 -0.01019 -0.00301 -0.01323 0.02375 D17 3.09588 0.00050 0.01137 0.00921 0.02062 3.11650 D18 -0.04306 0.00050 0.00977 0.01322 0.02302 -0.02005 D19 0.01325 -0.00030 -0.00788 0.00225 -0.00564 0.00760 D20 -3.12569 -0.00031 -0.00948 0.00626 -0.00325 -3.12894 D21 -3.09589 -0.00048 -0.01114 -0.00982 -0.02095 -3.11684 D22 0.05488 -0.00047 -0.01467 -0.00712 -0.02178 0.03310 D23 -0.01305 0.00031 0.00819 -0.00305 0.00516 -0.00788 D24 3.13773 0.00032 0.00466 -0.00035 0.00433 -3.14112 D25 -0.00836 0.00018 0.00454 -0.00056 0.00397 -0.00439 D26 3.13108 0.00019 0.00584 -0.00382 0.00203 3.13311 D27 -0.00049 0.00003 0.00104 -0.00151 -0.00047 -0.00096 D28 3.13878 -0.00010 -0.00123 0.00019 -0.00103 3.13774 D29 0.00846 -0.00021 -0.00580 0.00285 -0.00294 0.00553 D30 3.14079 -0.00021 -0.00225 0.00016 -0.00208 3.13871 D31 -3.13023 -0.00005 -0.00296 0.00072 -0.00224 -3.13247 D32 0.00210 -0.00005 0.00058 -0.00197 -0.00138 0.00072 D33 0.00125 0.00000 0.00151 -0.00246 -0.00095 0.00029 D34 -3.13737 -0.00007 -0.00012 -0.00218 -0.00230 -3.13967 D35 3.13450 0.00014 0.00303 0.00082 0.00385 3.13835 D36 -0.00411 0.00007 0.00139 0.00110 0.00249 -0.00162 D37 0.00367 -0.00008 -0.00136 -0.00111 -0.00246 0.00120 D38 -3.14114 -0.00008 -0.00253 0.00204 -0.00049 3.14155 D39 -3.14090 -0.00001 0.00028 -0.00139 -0.00111 3.14117 D40 -0.00253 -0.00000 -0.00090 0.00176 0.00086 -0.00167 D41 3.13791 0.00004 0.00103 0.00030 0.00133 3.13924 D42 -0.00354 0.00003 0.00110 0.00030 0.00139 -0.00214 D43 -0.00079 -0.00003 -0.00056 0.00058 0.00002 -0.00077 D44 3.14095 -0.00004 -0.00049 0.00057 0.00008 3.14103 D45 0.00366 -0.00008 -0.00376 0.00386 0.00010 0.00376 D46 3.14007 -0.00010 -0.00135 0.00094 -0.00040 3.13967 D47 -3.13463 -0.00009 -0.00256 0.00063 -0.00192 -3.13656 D48 0.00177 -0.00011 -0.00014 -0.00228 -0.00242 -0.00065 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.055903 0.001800 NO RMS Displacement 0.019508 0.001200 NO Predicted change in Energy=-2.937139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102245 -0.256772 0.134720 2 6 0 0.057506 0.336179 1.397660 3 6 0 1.301368 0.128572 2.178642 4 6 0 2.473489 0.818834 2.066799 5 8 0 3.387777 0.370727 2.970284 6 6 0 2.786068 -0.625110 3.680510 7 6 0 1.511576 -0.816343 3.247703 8 1 0 0.797370 -1.536969 3.620998 9 1 0 3.392921 -1.089073 4.442911 10 1 0 2.797456 1.623927 1.424937 11 6 0 -1.274860 -0.082106 -0.594952 12 6 0 -2.295555 0.688825 -0.043247 13 6 0 -2.174521 1.285588 1.210221 14 6 0 -0.994887 1.102279 1.925403 15 1 0 -0.880687 1.560586 2.903022 16 1 0 -2.992720 1.877213 1.601864 17 7 0 -3.540073 0.877185 -0.806132 18 8 0 -4.426641 1.560681 -0.294443 19 8 0 -3.620765 0.339915 -1.910547 20 1 0 -1.411112 -0.530753 -1.571194 21 1 0 0.703168 -0.858285 -0.275349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404325 0.000000 3 C 2.509230 1.483316 0.000000 4 C 3.394741 2.552975 1.364859 0.000000 5 O 4.540312 3.683076 2.244647 1.361252 0.000000 6 C 4.588099 3.685178 2.242315 2.187862 1.363146 7 C 3.550803 2.620170 1.442201 2.234639 2.237459 8 H 3.821302 2.999886 2.260184 3.282487 3.282216 9 H 5.609761 4.736021 3.314237 3.182982 2.073566 10 H 3.689167 3.027601 2.245537 1.079406 2.075352 11 C 1.392105 2.433241 3.791327 4.684734 5.886947 12 C 2.395086 2.781630 4.264801 5.216606 6.440715 13 C 2.798197 2.432787 3.789238 4.749272 5.905417 14 C 2.418755 1.404618 2.506994 3.482810 4.564503 15 H 3.401802 2.155340 2.708643 3.535528 4.431711 16 H 3.880883 3.423501 4.672216 5.587108 6.697224 17 N 3.740284 4.253464 5.736623 6.664838 7.906511 18 O 4.710384 4.946735 6.401341 7.330594 8.552167 19 O 4.113288 4.947113 6.402619 7.293050 8.540674 20 H 2.167565 3.423814 4.674775 5.490583 6.668359 21 H 1.085663 2.154665 2.711790 3.381187 4.387679 6 7 8 9 10 6 C 0.000000 7 C 1.359493 0.000000 8 H 2.188595 1.081084 0.000000 9 H 1.079253 2.245520 2.759174 0.000000 10 H 3.185264 3.306188 4.337545 4.101599 0.000000 11 C 5.921618 4.803054 4.917824 6.941342 4.855333 12 C 6.435502 5.252631 5.286496 7.459578 5.382262 13 C 5.861786 4.707097 4.755082 6.861903 4.988099 14 C 4.512194 3.422272 3.612874 5.512960 3.860628 15 H 4.338991 3.389914 3.595304 5.258866 3.964528 16 H 6.631499 5.500247 5.486193 7.592549 5.798413 17 N 7.899804 6.694832 6.651393 8.915438 6.760145 18 O 8.520628 7.311598 7.226092 9.518890 7.426160 19 O 8.557961 7.367863 7.323974 9.570801 7.346272 20 H 6.723512 5.643176 5.731380 7.717507 5.597454 21 H 4.476792 3.614856 3.956135 5.435993 3.665841 11 12 13 14 15 11 C 0.000000 12 C 1.393029 0.000000 13 C 2.436930 1.393542 0.000000 14 C 2.798810 2.395467 1.391626 0.000000 15 H 3.884537 3.382650 2.148303 1.085737 0.000000 16 H 3.408222 2.145856 1.082984 2.167149 2.500789 17 N 2.469013 1.471835 2.469252 3.740310 4.614888 18 O 3.566900 2.316195 2.722450 4.112759 4.774680 19 O 2.722529 2.316189 3.567228 4.710727 5.671729 20 H 1.083004 2.145748 3.408542 3.881524 4.967258 21 H 2.148766 3.382271 3.883839 3.401545 4.296693 16 17 18 19 20 16 H 0.000000 17 N 2.664226 0.000000 18 O 2.398396 1.230852 0.000000 19 O 3.885198 1.230814 2.179793 0.000000 20 H 4.285801 2.664599 3.885564 2.399123 0.000000 21 H 4.966535 4.615049 5.671570 4.775558 2.501333 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7903991 0.2919100 0.2794778 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9445999958 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000313 -0.002647 0.000940 Rot= 0.999999 0.000828 0.000361 0.000526 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.576930383 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488737 0.000951754 -0.000521660 2 6 -0.000310631 -0.001904524 0.000187584 3 6 -0.000527776 0.001750964 0.001246582 4 6 0.000489726 -0.000606191 -0.001093454 5 8 -0.000304884 -0.000188643 0.000037603 6 6 0.000200678 -0.000094158 0.000116087 7 6 0.000057851 0.000063761 -0.000065990 8 1 0.000067928 -0.000029069 0.000063201 9 1 -0.000032750 -0.000021833 0.000057678 10 1 -0.000024223 0.000004950 -0.000048106 11 6 0.000045555 -0.000012519 0.000059662 12 6 -0.000194605 0.000060511 -0.000062269 13 6 -0.000010926 -0.000057805 -0.000031576 14 6 -0.000037906 0.000053814 0.000011851 15 1 -0.000014031 -0.000004703 -0.000027197 16 1 -0.000001918 0.000017948 0.000010949 17 7 0.000161804 -0.000019050 0.000110151 18 8 -0.000036008 0.000040999 0.000032636 19 8 0.000004623 -0.000034712 -0.000081923 20 1 -0.000007525 0.000004899 -0.000001200 21 1 -0.000013717 0.000023609 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904524 RMS 0.000440268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160254 RMS 0.000183700 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 8 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.07D-05 DEPred=-2.94D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 1.5201D+00 2.5112D-01 Trust test= 1.05D+00 RLast= 8.37D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00403 0.00676 0.01422 0.01552 0.01780 Eigenvalues --- 0.01814 0.01826 0.02056 0.02105 0.02191 Eigenvalues --- 0.02275 0.02320 0.02667 0.02672 0.04991 Eigenvalues --- 0.05223 0.11175 0.12112 0.14879 0.15413 Eigenvalues --- 0.15908 0.16014 0.16028 0.16100 0.20727 Eigenvalues --- 0.21648 0.21963 0.22905 0.23308 0.24764 Eigenvalues --- 0.24985 0.25876 0.29612 0.32889 0.35297 Eigenvalues --- 0.35375 0.35620 0.35795 0.35927 0.36116 Eigenvalues --- 0.36242 0.36675 0.37774 0.39268 0.40408 Eigenvalues --- 0.42202 0.44291 0.44623 0.45977 0.46593 Eigenvalues --- 0.49554 0.50552 0.51765 0.53663 0.88177 Eigenvalues --- 0.908781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.56165793D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03901 -0.03901 Iteration 1 RMS(Cart)= 0.00117577 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 -0.00002 -0.00002 -0.00000 -0.00002 2.65377 R2 2.63070 -0.00000 0.00000 -0.00003 -0.00003 2.63067 R3 2.05161 -0.00002 0.00001 -0.00006 -0.00005 2.05155 R4 2.80306 -0.00002 0.00000 -0.00012 -0.00012 2.80294 R5 2.65434 0.00008 -0.00001 0.00016 0.00015 2.65449 R6 2.57921 0.00001 0.00000 0.00008 0.00008 2.57929 R7 2.72536 0.00014 -0.00005 0.00036 0.00031 2.72567 R8 2.57239 0.00007 0.00002 0.00010 0.00012 2.57252 R9 2.03978 0.00002 -0.00001 0.00007 0.00006 2.03984 R10 2.57597 -0.00006 -0.00003 -0.00009 -0.00012 2.57585 R11 2.56907 -0.00003 0.00003 -0.00008 -0.00005 2.56902 R12 2.03949 0.00003 -0.00000 0.00008 0.00008 2.03957 R13 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04296 R14 2.63244 0.00003 0.00002 0.00009 0.00011 2.63255 R15 2.04658 -0.00000 -0.00000 0.00001 0.00000 2.04658 R16 2.63341 -0.00004 -0.00001 -0.00013 -0.00014 2.63327 R17 2.78136 -0.00014 0.00002 -0.00049 -0.00046 2.78090 R18 2.62979 0.00002 0.00002 0.00002 0.00005 2.62984 R19 2.04654 0.00002 -0.00000 0.00004 0.00004 2.04658 R20 2.05175 -0.00003 -0.00001 -0.00008 -0.00008 2.05166 R21 2.32597 0.00006 -0.00001 0.00007 0.00007 2.32604 R22 2.32590 0.00009 -0.00001 0.00010 0.00010 2.32600 A1 2.11090 -0.00001 -0.00002 0.00004 0.00001 2.11091 A2 2.08201 0.00001 0.00003 0.00007 0.00011 2.08211 A3 2.09028 -0.00000 -0.00001 -0.00011 -0.00012 2.09016 A4 2.10575 0.00003 -0.00000 0.00008 0.00008 2.10582 A5 2.07482 -0.00004 0.00004 -0.00031 -0.00027 2.07455 A6 2.10227 0.00002 -0.00001 0.00023 0.00022 2.10249 A7 2.22210 -0.00016 -0.00004 -0.00076 -0.00080 2.22129 A8 2.21958 0.00015 0.00005 0.00068 0.00073 2.22030 A9 1.84100 0.00003 0.00004 0.00008 0.00011 1.84111 A10 1.93471 -0.00019 0.00001 -0.00070 -0.00069 1.93402 A11 2.32361 0.00005 0.00004 0.00013 0.00017 2.32377 A12 2.02486 0.00014 -0.00005 0.00057 0.00052 2.02538 A13 1.86483 0.00025 -0.00006 0.00100 0.00094 1.86578 A14 1.92912 -0.00017 0.00007 -0.00079 -0.00071 1.92840 A15 2.01962 0.00014 -0.00001 0.00075 0.00073 2.02036 A16 2.33444 0.00003 -0.00006 0.00004 -0.00002 2.33442 A17 1.85508 0.00008 -0.00006 0.00041 0.00035 1.85543 A18 2.20981 0.00006 0.00010 0.00057 0.00066 2.21047 A19 2.21826 -0.00014 -0.00004 -0.00097 -0.00101 2.21725 A20 2.07036 0.00005 0.00001 0.00026 0.00027 2.07063 A21 2.12525 -0.00002 -0.00003 -0.00009 -0.00012 2.12512 A22 2.08758 -0.00004 0.00002 -0.00017 -0.00014 2.08743 A23 2.12892 -0.00004 -0.00001 -0.00026 -0.00027 2.12864 A24 2.07727 0.00001 0.00000 0.00004 0.00005 2.07732 A25 2.07700 0.00003 0.00000 0.00022 0.00022 2.07722 A26 2.07085 0.00000 0.00001 0.00004 0.00005 2.07090 A27 2.08703 0.00001 0.00004 0.00010 0.00013 2.08716 A28 2.12530 -0.00001 -0.00004 -0.00014 -0.00018 2.12512 A29 2.11047 0.00003 -0.00002 0.00024 0.00022 2.11069 A30 2.08257 0.00000 0.00005 0.00003 0.00007 2.08265 A31 2.09013 -0.00003 -0.00002 -0.00027 -0.00029 2.08983 A32 2.05402 -0.00001 0.00003 -0.00004 -0.00001 2.05401 A33 2.05405 -0.00000 0.00000 -0.00008 -0.00008 2.05397 A34 2.17512 0.00001 -0.00003 0.00012 0.00009 2.17521 D1 3.12499 0.00023 0.00040 -0.00001 0.00039 3.12539 D2 0.01159 -0.00020 -0.00035 -0.00015 -0.00050 0.01109 D3 -0.01786 0.00025 0.00045 -0.00035 0.00010 -0.01776 D4 -3.13127 -0.00018 -0.00031 -0.00049 -0.00079 -3.13206 D5 -0.00679 0.00009 0.00027 0.00011 0.00038 -0.00641 D6 3.13842 0.00005 0.00007 -0.00038 -0.00031 3.13811 D7 3.13607 0.00007 0.00022 0.00045 0.00067 3.13675 D8 -0.00190 0.00003 0.00003 -0.00004 -0.00002 -0.00191 D9 1.46608 -0.00116 0.00000 0.00000 -0.00000 1.46608 D10 -1.71506 -0.00063 0.00124 0.00002 0.00126 -1.71380 D11 -1.70414 -0.00073 0.00077 0.00013 0.00090 -1.70324 D12 1.39790 -0.00020 0.00200 0.00015 0.00216 1.40006 D13 -0.01004 0.00020 0.00022 0.00034 0.00056 -0.00948 D14 3.13721 0.00017 0.00024 0.00009 0.00033 3.13754 D15 -3.12351 -0.00022 -0.00054 0.00021 -0.00033 -3.12383 D16 0.02375 -0.00025 -0.00052 -0.00005 -0.00056 0.02318 D17 3.11650 0.00025 0.00080 -0.00001 0.00079 3.11729 D18 -0.02005 0.00025 0.00090 -0.00099 -0.00009 -0.02014 D19 0.00760 -0.00019 -0.00022 -0.00004 -0.00026 0.00734 D20 -3.12894 -0.00019 -0.00013 -0.00102 -0.00115 -3.13009 D21 -3.11684 -0.00024 -0.00082 0.00005 -0.00077 -3.11761 D22 0.03310 -0.00028 -0.00085 -0.00023 -0.00108 0.03203 D23 -0.00788 0.00019 0.00020 0.00005 0.00025 -0.00764 D24 -3.14112 0.00016 0.00017 -0.00023 -0.00006 -3.14118 D25 -0.00439 0.00011 0.00016 0.00002 0.00017 -0.00422 D26 3.13311 0.00011 0.00008 0.00081 0.00089 3.13400 D27 -0.00096 0.00002 -0.00002 0.00002 0.00000 -0.00096 D28 3.13774 -0.00004 -0.00004 0.00081 0.00077 3.13851 D29 0.00553 -0.00013 -0.00011 -0.00004 -0.00016 0.00537 D30 3.13871 -0.00009 -0.00008 0.00024 0.00016 3.13887 D31 -3.13247 -0.00006 -0.00009 -0.00103 -0.00112 -3.13358 D32 0.00072 -0.00002 -0.00005 -0.00074 -0.00080 -0.00008 D33 0.00029 0.00002 -0.00004 -0.00029 -0.00032 -0.00003 D34 -3.13967 -0.00002 -0.00009 -0.00075 -0.00084 -3.14051 D35 3.13835 0.00006 0.00015 0.00020 0.00035 3.13870 D36 -0.00162 0.00002 0.00010 -0.00027 -0.00017 -0.00179 D37 0.00120 -0.00002 -0.00010 0.00048 0.00038 0.00159 D38 3.14155 -0.00006 -0.00002 -0.00023 -0.00025 3.14130 D39 3.14117 0.00002 -0.00004 0.00095 0.00091 -3.14111 D40 -0.00167 -0.00002 0.00003 0.00024 0.00027 -0.00140 D41 3.13924 0.00003 0.00005 0.00011 0.00016 3.13940 D42 -0.00214 0.00001 0.00005 -0.00005 0.00000 -0.00214 D43 -0.00077 -0.00002 0.00000 -0.00035 -0.00034 -0.00112 D44 3.14103 -0.00003 0.00000 -0.00050 -0.00050 3.14053 D45 0.00376 -0.00009 0.00000 -0.00051 -0.00050 0.00326 D46 3.13967 -0.00006 -0.00002 -0.00025 -0.00026 3.13941 D47 -3.13656 -0.00005 -0.00008 0.00022 0.00015 -3.13641 D48 -0.00065 -0.00002 -0.00009 0.00048 0.00038 -0.00027 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004501 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-7.834599D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102718 -0.257435 0.135578 2 6 0 0.056953 0.335594 1.398478 3 6 0 1.300799 0.128364 2.179468 4 6 0 2.472346 0.819548 2.066802 5 8 0 3.387206 0.371151 2.969661 6 6 0 2.787270 -0.625526 3.680087 7 6 0 1.512669 -0.817181 3.247865 8 1 0 0.799751 -1.538693 3.621917 9 1 0 3.394555 -1.089158 4.442403 10 1 0 2.795539 1.624664 1.424522 11 6 0 -1.275198 -0.082685 -0.594261 12 6 0 -2.295941 0.688778 -0.043245 13 6 0 -2.174975 1.285667 1.210089 14 6 0 -0.995436 1.102357 1.925475 15 1 0 -0.881529 1.561115 2.902868 16 1 0 -2.992856 1.877962 1.601442 17 7 0 -3.539582 0.877907 -0.806897 18 8 0 -4.426093 1.562008 -0.295828 19 8 0 -3.619676 0.340757 -1.911471 20 1 0 -1.411140 -0.531222 -1.570598 21 1 0 0.702687 -0.858870 -0.274544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404313 0.000000 3 C 2.509220 1.483254 0.000000 4 C 3.394183 2.552448 1.364901 0.000000 5 O 4.539462 3.682454 2.244203 1.361317 0.000000 6 C 4.588144 3.685664 2.242722 2.188630 1.363082 7 C 3.550932 2.620731 1.442365 2.234899 2.236833 8 H 3.822386 3.001397 2.260705 3.282874 3.281442 9 H 5.609940 4.736559 3.314672 3.183882 2.074012 10 H 3.688301 3.026917 2.245686 1.079439 2.075770 11 C 1.392089 2.433227 3.791289 4.683948 5.886044 12 C 2.395313 2.781980 4.265097 5.215934 6.440237 13 C 2.798211 2.433029 3.789465 4.748559 5.905107 14 C 2.418617 1.404697 2.507163 3.482164 4.564267 15 H 3.401700 2.155421 2.708991 3.535167 4.431995 16 H 3.880924 3.423658 4.672331 5.586165 6.696843 17 N 3.740226 4.253569 5.736678 6.663695 7.905668 18 O 4.710419 4.946965 6.401539 7.329511 8.551561 19 O 4.113057 4.947059 6.402497 7.291683 8.539483 20 H 2.167479 3.423752 4.674683 5.489693 6.667260 21 H 1.085634 2.154696 2.711926 3.380929 4.386850 6 7 8 9 10 6 C 0.000000 7 C 1.359469 0.000000 8 H 2.188033 1.081085 0.000000 9 H 1.079295 2.245527 2.758312 0.000000 10 H 3.186062 3.306500 4.338034 4.102591 0.000000 11 C 5.921855 4.803500 4.919505 6.941726 4.854011 12 C 6.436585 5.254029 5.289456 7.460820 5.380835 13 C 5.863226 4.708845 4.758458 6.863477 4.986673 14 C 4.513657 3.424022 3.616041 5.514498 3.859436 15 H 4.341146 3.392270 3.598964 5.261084 3.963631 16 H 6.633104 5.502205 5.489966 7.594333 5.796635 17 N 7.900784 6.696242 6.654635 8.916656 6.758005 18 O 8.522077 7.313493 7.229973 9.520611 7.423981 19 O 8.558515 7.368890 7.326804 9.571615 7.343858 20 H 6.723483 5.643405 5.732822 7.717654 5.595957 21 H 4.476498 3.614577 3.956512 5.435878 3.665350 11 12 13 14 15 11 C 0.000000 12 C 1.393087 0.000000 13 C 2.436733 1.393469 0.000000 14 C 2.798511 2.395458 1.391651 0.000000 15 H 3.884194 3.382472 2.148110 1.085694 0.000000 16 H 3.408166 2.145890 1.083005 2.167083 2.500362 17 N 2.468884 1.471590 2.469140 3.740176 4.614583 18 O 3.566821 2.316004 2.722440 4.112769 4.774473 19 O 2.722301 2.315959 3.567094 4.710502 5.671384 20 H 1.083005 2.145712 3.408336 3.881226 4.966917 21 H 2.148653 3.382378 3.883827 3.401487 4.296744 16 17 18 19 20 16 H 0.000000 17 N 2.664416 0.000000 18 O 2.398671 1.230889 0.000000 19 O 3.885417 1.230866 2.179924 0.000000 20 H 4.285771 2.664423 3.885433 2.398785 0.000000 21 H 4.966549 4.614828 5.671462 4.775087 2.501075 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7903749 0.2918989 0.2794771 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9393365712 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000107 0.000154 -0.000133 Rot= 1.000000 -0.000006 0.000042 0.000033 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) = -665.576931025 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460192 0.000934462 -0.000513803 2 6 -0.000451786 -0.001840381 0.000198105 3 6 -0.000480602 0.001681139 0.001235805 4 6 0.000451097 -0.000893032 -0.000835015 5 8 0.000083527 -0.000001544 0.000036569 6 6 0.000028362 0.000099627 -0.000112137 7 6 -0.000071365 0.000024910 -0.000045573 8 1 -0.000003942 -0.000003994 0.000001849 9 1 -0.000006431 0.000014569 -0.000001988 10 1 -0.000008272 -0.000008451 0.000008747 11 6 0.000030385 0.000021561 0.000001734 12 6 -0.000048100 -0.000007687 -0.000047866 13 6 0.000017911 0.000014316 0.000015028 14 6 -0.000032580 -0.000012883 0.000026925 15 1 0.000008006 -0.000001941 0.000005133 16 1 0.000001098 0.000002394 0.000001713 17 7 0.000088311 -0.000022861 0.000054447 18 8 -0.000022218 0.000009212 -0.000003267 19 8 -0.000034111 -0.000001355 -0.000037003 20 1 -0.000007728 -0.000003389 0.000002043 21 1 -0.000001753 -0.000004674 0.000008552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840381 RMS 0.000423990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137253 RMS 0.000173196 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 8 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.42D-07 DEPred=-7.83D-07 R= 8.20D-01 Trust test= 8.20D-01 RLast= 5.13D-03 DXMaxT set to 9.04D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00402 0.00687 0.01419 0.01545 0.01778 Eigenvalues --- 0.01816 0.01832 0.02049 0.02117 0.02187 Eigenvalues --- 0.02310 0.02333 0.02670 0.02680 0.04989 Eigenvalues --- 0.05222 0.11173 0.11362 0.14850 0.15211 Eigenvalues --- 0.15897 0.15955 0.16030 0.16058 0.19989 Eigenvalues --- 0.21487 0.22045 0.22610 0.23298 0.24879 Eigenvalues --- 0.25195 0.28577 0.30690 0.32394 0.35294 Eigenvalues --- 0.35414 0.35618 0.35756 0.35930 0.36125 Eigenvalues --- 0.36222 0.36681 0.39121 0.40312 0.40911 Eigenvalues --- 0.42152 0.44336 0.44508 0.46143 0.46578 Eigenvalues --- 0.50347 0.50789 0.52412 0.55039 0.87711 Eigenvalues --- 0.908751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.08241539D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94297 0.05301 0.00402 Iteration 1 RMS(Cart)= 0.00035694 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65377 0.00000 0.00000 0.00000 0.00000 2.65377 R2 2.63067 -0.00001 0.00000 -0.00003 -0.00003 2.63063 R3 2.05155 -0.00000 0.00000 -0.00001 -0.00001 2.05155 R4 2.80294 0.00002 0.00001 0.00002 0.00002 2.80297 R5 2.65449 0.00001 -0.00001 0.00005 0.00004 2.65453 R6 2.57929 0.00005 -0.00000 0.00011 0.00010 2.57939 R7 2.72567 -0.00011 -0.00001 -0.00018 -0.00020 2.72548 R8 2.57252 -0.00002 -0.00001 -0.00001 -0.00002 2.57249 R9 2.03984 -0.00001 -0.00000 -0.00002 -0.00002 2.03982 R10 2.57585 -0.00006 0.00001 -0.00014 -0.00013 2.57572 R11 2.56902 0.00006 -0.00000 0.00009 0.00009 2.56912 R12 2.03957 -0.00001 -0.00000 -0.00001 -0.00002 2.03955 R13 2.04296 0.00001 -0.00000 0.00001 0.00001 2.04297 R14 2.63255 0.00000 -0.00001 0.00001 0.00001 2.63256 R15 2.04658 0.00000 0.00000 0.00000 0.00000 2.04659 R16 2.63327 0.00003 0.00001 0.00004 0.00004 2.63332 R17 2.78090 -0.00004 0.00002 -0.00016 -0.00013 2.78077 R18 2.62984 -0.00001 -0.00000 -0.00001 -0.00001 2.62983 R19 2.04658 0.00000 -0.00000 0.00001 0.00001 2.04659 R20 2.05166 0.00000 0.00001 -0.00001 -0.00000 2.05166 R21 2.32604 0.00002 -0.00000 0.00003 0.00002 2.32607 R22 2.32600 0.00004 -0.00000 0.00005 0.00004 2.32604 A1 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11092 A2 2.08211 -0.00000 -0.00001 0.00001 -0.00000 2.08211 A3 2.09016 0.00001 0.00001 -0.00001 0.00000 2.09016 A4 2.10582 0.00001 -0.00000 0.00006 0.00005 2.10588 A5 2.07455 0.00002 0.00001 -0.00001 0.00000 2.07455 A6 2.10249 -0.00002 -0.00001 -0.00005 -0.00006 2.10243 A7 2.22129 -0.00004 0.00005 -0.00031 -0.00026 2.22104 A8 2.22030 0.00006 -0.00005 0.00034 0.00029 2.22059 A9 1.84111 -0.00001 -0.00001 -0.00003 -0.00004 1.84107 A10 1.93402 0.00006 0.00004 0.00012 0.00016 1.93418 A11 2.32377 -0.00004 -0.00001 -0.00009 -0.00010 2.32367 A12 2.02538 -0.00003 -0.00003 -0.00003 -0.00006 2.02532 A13 1.86578 -0.00010 -0.00005 -0.00021 -0.00025 1.86553 A14 1.92840 0.00009 0.00003 0.00021 0.00025 1.92865 A15 2.02036 -0.00005 -0.00004 -0.00004 -0.00008 2.02028 A16 2.33442 -0.00004 0.00001 -0.00017 -0.00017 2.33425 A17 1.85543 -0.00004 -0.00001 -0.00010 -0.00011 1.85532 A18 2.21047 0.00002 -0.00005 0.00022 0.00017 2.21064 A19 2.21725 0.00002 0.00006 -0.00012 -0.00006 2.21720 A20 2.07063 0.00000 -0.00002 0.00004 0.00002 2.07065 A21 2.12512 0.00000 0.00001 -0.00001 0.00000 2.12513 A22 2.08743 -0.00001 0.00001 -0.00003 -0.00003 2.08741 A23 2.12864 -0.00001 0.00002 -0.00005 -0.00003 2.12861 A24 2.07732 0.00001 -0.00000 0.00005 0.00004 2.07736 A25 2.07722 -0.00001 -0.00001 0.00000 -0.00001 2.07721 A26 2.07090 0.00000 -0.00000 0.00003 0.00003 2.07092 A27 2.08716 0.00000 -0.00001 0.00004 0.00003 2.08719 A28 2.12512 -0.00000 0.00001 -0.00007 -0.00006 2.12507 A29 2.11069 -0.00001 -0.00001 -0.00001 -0.00002 2.11067 A30 2.08265 -0.00000 -0.00001 -0.00000 -0.00001 2.08264 A31 2.08983 0.00002 0.00002 0.00001 0.00003 2.08987 A32 2.05401 -0.00001 -0.00000 -0.00003 -0.00003 2.05397 A33 2.05397 0.00004 0.00000 0.00012 0.00012 2.05409 A34 2.17521 -0.00004 -0.00000 -0.00009 -0.00009 2.17512 D1 3.12539 0.00023 -0.00006 0.00032 0.00025 3.12564 D2 0.01109 -0.00018 0.00006 0.00037 0.00044 0.01152 D3 -0.01776 0.00025 -0.00005 0.00024 0.00018 -0.01758 D4 -3.13206 -0.00016 0.00008 0.00029 0.00037 -3.13170 D5 -0.00641 0.00008 -0.00005 -0.00025 -0.00030 -0.00671 D6 3.13811 0.00006 0.00001 0.00002 0.00003 3.13814 D7 3.13675 0.00005 -0.00006 -0.00017 -0.00023 3.13652 D8 -0.00191 0.00003 -0.00000 0.00010 0.00010 -0.00182 D9 1.46608 -0.00114 0.00000 0.00000 -0.00000 1.46608 D10 -1.71380 -0.00063 -0.00020 -0.00002 -0.00022 -1.71402 D11 -1.70324 -0.00072 -0.00013 -0.00006 -0.00019 -1.70343 D12 1.40006 -0.00021 -0.00033 -0.00008 -0.00041 1.39965 D13 -0.00948 0.00018 -0.00005 -0.00035 -0.00040 -0.00988 D14 3.13754 0.00016 -0.00004 -0.00015 -0.00019 3.13735 D15 -3.12383 -0.00022 0.00007 -0.00029 -0.00022 -3.12405 D16 0.02318 -0.00025 0.00009 -0.00010 -0.00001 0.02317 D17 3.11729 0.00024 -0.00013 0.00003 -0.00010 3.11720 D18 -0.02014 0.00025 -0.00009 0.00001 -0.00007 -0.02021 D19 0.00734 -0.00018 0.00004 0.00004 0.00008 0.00742 D20 -3.13009 -0.00017 0.00008 0.00002 0.00010 -3.12999 D21 -3.11761 -0.00024 0.00013 -0.00002 0.00011 -3.11750 D22 0.03203 -0.00027 0.00015 -0.00004 0.00011 0.03214 D23 -0.00764 0.00018 -0.00003 -0.00004 -0.00008 -0.00771 D24 -3.14118 0.00016 -0.00001 -0.00006 -0.00007 -3.14126 D25 -0.00422 0.00011 -0.00003 -0.00002 -0.00005 -0.00426 D26 3.13400 0.00010 -0.00006 -0.00000 -0.00006 3.13393 D27 -0.00096 0.00001 0.00000 -0.00001 -0.00001 -0.00097 D28 3.13851 -0.00005 -0.00004 0.00026 0.00022 3.13873 D29 0.00537 -0.00012 0.00002 0.00003 0.00005 0.00542 D30 3.13887 -0.00010 -0.00000 0.00005 0.00005 3.13893 D31 -3.13358 -0.00004 0.00007 -0.00030 -0.00023 -3.13381 D32 -0.00008 -0.00001 0.00005 -0.00029 -0.00023 -0.00031 D33 -0.00003 0.00003 0.00002 0.00009 0.00012 0.00009 D34 -3.14051 -0.00000 0.00006 0.00010 0.00016 -3.14035 D35 3.13870 0.00005 -0.00004 -0.00017 -0.00020 3.13849 D36 -0.00179 0.00002 -0.00000 -0.00016 -0.00016 -0.00195 D37 0.00159 -0.00003 -0.00001 -0.00007 -0.00008 0.00151 D38 3.14130 -0.00006 0.00002 -0.00004 -0.00003 3.14128 D39 -3.14111 0.00000 -0.00005 -0.00008 -0.00013 -3.14124 D40 -0.00140 -0.00003 -0.00002 -0.00005 -0.00007 -0.00147 D41 3.13940 0.00002 -0.00001 -0.00009 -0.00010 3.13930 D42 -0.00214 0.00002 -0.00001 -0.00009 -0.00010 -0.00224 D43 -0.00112 -0.00002 0.00002 -0.00008 -0.00006 -0.00117 D44 3.14053 -0.00002 0.00003 -0.00008 -0.00006 3.14047 D45 0.00326 -0.00008 0.00003 0.00020 0.00023 0.00349 D46 3.13941 -0.00006 0.00002 0.00000 0.00002 3.13943 D47 -3.13641 -0.00005 -0.00000 0.00017 0.00017 -3.13624 D48 -0.00027 -0.00003 -0.00001 -0.00003 -0.00004 -0.00031 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.053434D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3921 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4833 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4047 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3649 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.4424 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3613 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0794 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3631 -DE/DX = -0.0001 ! ! R11 R(6,7) 1.3595 -DE/DX = 0.0001 ! ! R12 R(6,9) 1.0793 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3931 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3935 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4716 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3917 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2309 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2309 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.9464 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.2963 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.7573 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6549 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.8629 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.4636 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.2708 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.2139 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 105.4877 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.8114 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 133.1424 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0458 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.9013 -DE/DX = -0.0001 ! ! A14 A(5,6,7) 110.4894 -DE/DX = 0.0001 ! ! A15 A(5,6,9) 115.758 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.7524 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.3082 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6507 -DE/DX = 0.0 ! ! A19 A(6,7,8) 127.0393 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.6381 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7606 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.6011 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.9624 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0215 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.0161 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.6537 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5856 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7606 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9337 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.3269 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.7386 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.686 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.6838 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.6302 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.0716 -DE/DX = 0.0002 ! ! D2 D(11,1,2,14) 0.6353 -DE/DX = -0.0002 ! ! D3 D(21,1,2,3) -1.0178 -DE/DX = 0.0003 ! ! D4 D(21,1,2,14) -179.4541 -DE/DX = -0.0002 ! ! D5 D(2,1,11,12) -0.3675 -DE/DX = 0.0001 ! ! D6 D(2,1,11,20) 179.8005 -DE/DX = 0.0001 ! ! D7 D(21,1,11,12) 179.7223 -DE/DX = 0.0001 ! ! D8 D(21,1,11,20) -0.1097 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 84.0001 -DE/DX = -0.0011 ! ! D10 D(1,2,3,7) -98.1937 -DE/DX = -0.0006 ! ! D11 D(14,2,3,4) -97.5887 -DE/DX = -0.0007 ! ! D12 D(14,2,3,7) 80.2174 -DE/DX = -0.0002 ! ! D13 D(1,2,14,13) -0.5431 -DE/DX = 0.0002 ! ! D14 D(1,2,14,15) 179.7677 -DE/DX = 0.0002 ! ! D15 D(3,2,14,13) -178.9825 -DE/DX = -0.0002 ! ! D16 D(3,2,14,15) 1.3284 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) 178.6077 -DE/DX = 0.0002 ! ! D18 D(2,3,4,10) -1.1539 -DE/DX = 0.0003 ! ! D19 D(7,3,4,5) 0.4206 -DE/DX = -0.0002 ! ! D20 D(7,3,4,10) -179.341 -DE/DX = -0.0002 ! ! D21 D(2,3,7,6) -178.626 -DE/DX = -0.0002 ! ! D22 D(2,3,7,8) 1.835 -DE/DX = -0.0003 ! ! D23 D(4,3,7,6) -0.4375 -DE/DX = 0.0002 ! ! D24 D(4,3,7,8) -179.9765 -DE/DX = 0.0002 ! ! D25 D(3,4,5,6) -0.2416 -DE/DX = 0.0001 ! ! D26 D(10,4,5,6) 179.5648 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.0551 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.8235 -DE/DX = -0.0001 ! ! D29 D(5,6,7,3) 0.3077 -DE/DX = -0.0001 ! ! D30 D(5,6,7,8) 179.8443 -DE/DX = -0.0001 ! ! D31 D(9,6,7,3) -179.5409 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.0043 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.0016 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) -179.9382 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.8341 -DE/DX = 0.0001 ! ! D36 D(20,11,12,17) -0.1025 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.091 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.9834 -DE/DX = -0.0001 ! ! D39 D(17,12,13,14) -179.9724 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.08 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.8744 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.1226 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.064 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.9389 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.1869 -DE/DX = -0.0001 ! ! D46 D(12,13,14,15) 179.8748 -DE/DX = -0.0001 ! ! D47 D(16,13,14,2) -179.7031 -DE/DX = -0.0001 ! ! D48 D(16,13,14,15) -0.0152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02999977 RMS(Int)= 0.01560222 Iteration 2 RMS(Cart)= 0.00159946 RMS(Int)= 0.01558486 Iteration 3 RMS(Cart)= 0.00001475 RMS(Int)= 0.01558486 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01558486 Iteration 1 RMS(Cart)= 0.01815983 RMS(Int)= 0.00897434 Iteration 2 RMS(Cart)= 0.01048195 RMS(Int)= 0.01000978 Iteration 3 RMS(Cart)= 0.00604227 RMS(Int)= 0.01137371 Iteration 4 RMS(Cart)= 0.00348062 RMS(Int)= 0.01233157 Iteration 5 RMS(Cart)= 0.00200423 RMS(Int)= 0.01292666 Iteration 6 RMS(Cart)= 0.00115384 RMS(Int)= 0.01328156 Iteration 7 RMS(Cart)= 0.00066419 RMS(Int)= 0.01348957 Iteration 8 RMS(Cart)= 0.00038230 RMS(Int)= 0.01361047 Iteration 9 RMS(Cart)= 0.00022004 RMS(Int)= 0.01368043 Iteration 10 RMS(Cart)= 0.00012665 RMS(Int)= 0.01372082 Iteration 11 RMS(Cart)= 0.00007289 RMS(Int)= 0.01374411 Iteration 12 RMS(Cart)= 0.00004195 RMS(Int)= 0.01375753 Iteration 13 RMS(Cart)= 0.00002415 RMS(Int)= 0.01376525 Iteration 14 RMS(Cart)= 0.00001390 RMS(Int)= 0.01376970 Iteration 15 RMS(Cart)= 0.00000800 RMS(Int)= 0.01377226 Iteration 16 RMS(Cart)= 0.00000460 RMS(Int)= 0.01377373 Iteration 17 RMS(Cart)= 0.00000265 RMS(Int)= 0.01377458 Iteration 18 RMS(Cart)= 0.00000152 RMS(Int)= 0.01377507 Iteration 19 RMS(Cart)= 0.00000088 RMS(Int)= 0.01377535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114395 -0.287921 0.130001 2 6 0 0.090051 0.364815 1.357295 3 6 0 1.325080 0.127159 2.143673 4 6 0 2.461746 0.884965 2.145327 5 8 0 3.358726 0.413845 3.054269 6 6 0 2.773401 -0.650694 3.671695 7 6 0 1.524759 -0.860266 3.176731 8 1 0 0.822398 -1.622824 3.484165 9 1 0 3.364902 -1.134170 4.434121 10 1 0 2.769599 1.754637 1.584044 11 6 0 -1.298819 -0.123092 -0.582676 12 6 0 -2.296187 0.684774 -0.042224 13 6 0 -2.142319 1.321956 1.187016 14 6 0 -0.950958 1.147534 1.884839 15 1 0 -0.816300 1.630327 2.847969 16 1 0 -2.946551 1.933940 1.576430 17 7 0 -3.552961 0.862769 -0.786716 18 8 0 -4.419652 1.577220 -0.283083 19 8 0 -3.663251 0.286682 -1.868986 20 1 0 -1.463473 -0.611091 -1.535521 21 1 0 0.668836 -0.925466 -0.268558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405031 0.000000 3 C 2.509831 1.483296 0.000000 4 C 3.474724 2.552742 1.366120 0.000000 5 O 4.594170 3.683255 2.246574 1.361140 0.000000 6 C 4.584165 3.686201 2.244447 2.187505 1.362741 7 C 3.506703 2.620984 1.442944 2.233287 2.236469 8 H 3.729606 3.001769 2.260983 3.281609 3.281127 9 H 5.598848 4.736926 3.316320 3.182951 2.073736 10 H 3.821480 3.027045 2.246888 1.079880 2.075176 11 C 1.392098 2.435262 3.792156 4.753949 5.933667 12 C 2.394997 2.784809 4.266457 5.240553 6.452885 13 C 2.796687 2.434870 3.790196 4.723001 5.879864 14 C 2.416573 1.405224 2.507690 3.432689 4.525400 15 H 3.399955 2.155250 2.709439 3.434365 4.353531 16 H 3.879424 3.425073 4.672585 5.538382 6.652159 17 N 3.740079 4.256322 5.737907 6.691343 7.919982 18 O 4.710056 4.949565 6.402638 7.330078 8.543684 19 O 4.113453 4.949976 6.403930 7.347669 8.576874 20 H 2.167582 3.425523 4.675201 5.585175 6.735746 21 H 1.085709 2.154811 2.712477 3.509847 4.480005 6 7 8 9 10 6 C 0.000000 7 C 1.359418 0.000000 8 H 2.187834 1.081352 0.000000 9 H 1.079313 2.245480 2.757811 0.000000 10 H 3.184952 3.305147 4.336968 4.101528 0.000000 11 C 5.912784 4.759113 4.825760 6.923931 4.977205 12 C 6.424749 5.229575 5.242709 7.442725 5.426928 13 C 5.850580 4.708346 4.768456 6.848776 4.946896 14 C 4.505256 3.439393 3.657529 5.507419 3.781746 15 H 4.332152 3.433904 3.697711 5.257450 3.804160 16 H 6.617275 5.510097 5.522228 7.577212 5.718967 17 N 7.886118 6.667908 6.600179 8.893915 6.811072 18 O 8.505521 7.297101 7.204966 9.497523 7.429870 19 O 8.544490 7.327359 7.240406 9.546879 7.447138 20 H 6.713253 5.585422 5.607678 7.695677 5.766043 21 H 4.475520 3.550615 3.820055 5.424713 3.876634 11 12 13 14 15 11 C 0.000000 12 C 1.392652 0.000000 13 C 2.435460 1.393093 0.000000 14 C 2.797165 2.395279 1.391661 0.000000 15 H 3.882863 3.381916 2.147599 1.085744 0.000000 16 H 3.407072 2.145561 1.083032 2.167012 2.499392 17 N 2.468747 1.471540 2.469085 3.740149 4.614043 18 O 3.566569 2.315940 2.722609 4.112950 4.773935 19 O 2.722691 2.316117 3.567096 4.710499 5.670994 20 H 1.083128 2.145370 3.407302 3.879987 4.965659 21 H 2.148055 3.381636 3.882292 3.399733 4.295398 16 17 18 19 20 16 H 0.000000 17 N 2.664507 0.000000 18 O 2.398972 1.230951 0.000000 19 O 3.885615 1.230995 2.180073 0.000000 20 H 4.284967 2.664382 3.885396 2.399212 0.000000 21 H 4.964998 4.614092 5.670658 4.774689 2.500154 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7894226 0.2915577 0.2796862 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.8663098236 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.16D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.003448 -0.005890 0.010584 Rot= 0.999998 0.002027 -0.000426 -0.000197 Ang= 0.24 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) = -665.576082407 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001562347 0.002125761 -0.001079837 2 6 -0.004178858 -0.008222721 0.001514420 3 6 -0.000071232 0.007917955 0.005564612 4 6 0.000633666 -0.001735637 -0.002579728 5 8 -0.000236166 0.000302782 0.000007353 6 6 -0.000561606 0.000740591 0.000886285 7 6 0.000479295 -0.002627040 -0.002538917 8 1 0.000321982 -0.000276504 -0.000441230 9 1 -0.000053789 -0.000037299 -0.000018857 10 1 0.000174688 -0.000680122 -0.000402259 11 6 0.000214112 -0.000403051 -0.000128288 12 6 -0.000115201 0.000086633 -0.000046425 13 6 0.000020048 0.000184415 0.000036819 14 6 0.001610292 0.002378921 -0.000706048 15 1 0.000062718 0.000083321 -0.000058639 16 1 -0.000010649 -0.000096003 0.000093377 17 7 -0.000085035 -0.000013236 -0.000079009 18 8 0.000065229 -0.000049711 -0.000049303 19 8 0.000023760 0.000084843 0.000153847 20 1 0.000029522 0.000001186 0.000085179 21 1 0.000114877 0.000234916 -0.000213354 ------------------------------------------------------------------- Cartesian Forces: Max 0.008222721 RMS 0.001889316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299520 RMS 0.000588588 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 9 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00402 0.00694 0.01421 0.01549 0.01777 Eigenvalues --- 0.01817 0.01833 0.02053 0.02117 0.02187 Eigenvalues --- 0.02314 0.02332 0.02670 0.02680 0.04992 Eigenvalues --- 0.05222 0.11173 0.11358 0.14848 0.15208 Eigenvalues --- 0.15897 0.15954 0.16029 0.16056 0.19890 Eigenvalues --- 0.21394 0.22032 0.22609 0.23214 0.24859 Eigenvalues --- 0.25182 0.28565 0.30679 0.32391 0.35294 Eigenvalues --- 0.35412 0.35618 0.35753 0.35930 0.36125 Eigenvalues --- 0.36221 0.36674 0.39115 0.40309 0.40912 Eigenvalues --- 0.42147 0.44307 0.44506 0.46136 0.46579 Eigenvalues --- 0.50341 0.50787 0.52410 0.55033 0.87710 Eigenvalues --- 0.908751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37808122D-03 EMin= 4.02493806D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07520919 RMS(Int)= 0.00293930 Iteration 2 RMS(Cart)= 0.00674947 RMS(Int)= 0.00043174 Iteration 3 RMS(Cart)= 0.00003421 RMS(Int)= 0.00043136 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00043136 Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000805 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000873 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000915 Iteration 6 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65512 -0.00035 0.00000 -0.00179 -0.00167 2.65346 R2 2.63068 -0.00015 0.00000 -0.00054 -0.00054 2.63015 R3 2.05169 0.00002 0.00000 -0.00026 -0.00026 2.05144 R4 2.80302 0.00025 0.00000 0.00352 0.00352 2.80654 R5 2.65549 -0.00033 0.00000 -0.00177 -0.00164 2.65384 R6 2.58159 -0.00091 0.00000 -0.00255 -0.00228 2.57932 R7 2.72677 -0.00029 0.00000 -0.00334 -0.00308 2.72369 R8 2.57218 -0.00010 0.00000 0.00136 0.00128 2.57346 R9 2.04068 -0.00029 0.00000 -0.00107 -0.00107 2.03961 R10 2.57521 0.00032 0.00000 -0.00150 -0.00183 2.57337 R11 2.56893 -0.00009 0.00000 0.00142 0.00128 2.57021 R12 2.03961 -0.00003 0.00000 -0.00007 -0.00007 2.03953 R13 2.04346 -0.00014 0.00000 -0.00047 -0.00047 2.04299 R14 2.63173 0.00041 0.00000 0.00138 0.00125 2.63298 R15 2.04682 -0.00008 0.00000 -0.00022 -0.00022 2.04659 R16 2.63256 0.00031 0.00000 0.00019 0.00006 2.63263 R17 2.78081 -0.00001 0.00000 -0.00124 -0.00124 2.77956 R18 2.62986 -0.00003 0.00000 0.00092 0.00092 2.63078 R19 2.04663 -0.00001 0.00000 0.00006 0.00006 2.04670 R20 2.05176 -0.00001 0.00000 -0.00042 -0.00042 2.05134 R21 2.32616 -0.00009 0.00000 0.00001 0.00001 2.32617 R22 2.32624 -0.00018 0.00000 0.00018 0.00018 2.32642 A1 2.11295 -0.00027 0.00000 -0.00263 -0.00242 2.11053 A2 2.08115 0.00019 0.00000 0.00182 0.00171 2.08286 A3 2.08907 0.00007 0.00000 0.00083 0.00072 2.08979 A4 2.10576 -0.00012 0.00000 -0.00025 -0.00176 2.10401 A5 2.07020 0.00078 0.00000 0.00574 0.00476 2.07496 A6 2.10254 -0.00049 0.00000 0.00316 0.00166 2.10420 A7 2.21999 0.00021 0.00000 -0.00021 -0.00253 2.21745 A8 2.21984 -0.00079 0.00000 0.00679 0.00446 2.22430 A9 1.83754 0.00078 0.00000 0.00516 0.00389 1.84143 A10 1.93598 -0.00031 0.00000 -0.00211 -0.00174 1.93423 A11 2.32307 0.00010 0.00000 0.00053 0.00034 2.32341 A12 2.02413 0.00020 0.00000 0.00159 0.00140 2.02553 A13 1.86490 0.00005 0.00000 0.00007 -0.00022 1.86469 A14 1.92835 -0.00003 0.00000 0.00169 0.00146 1.92981 A15 2.02038 0.00008 0.00000 0.00040 0.00049 2.02087 A16 2.33439 -0.00005 0.00000 -0.00199 -0.00189 2.33249 A17 1.85697 -0.00041 0.00000 -0.00263 -0.00236 1.85461 A18 2.20960 0.00022 0.00000 0.00419 0.00398 2.21358 A19 2.21654 0.00020 0.00000 -0.00134 -0.00155 2.21499 A20 2.07070 -0.00013 0.00000 0.00047 0.00041 2.07111 A21 2.12511 0.00003 0.00000 -0.00001 -0.00000 2.12511 A22 2.08735 0.00010 0.00000 -0.00039 -0.00038 2.08697 A23 2.12781 0.00010 0.00000 0.00079 0.00061 2.12842 A24 2.07770 -0.00003 0.00000 -0.00029 -0.00022 2.07748 A25 2.07765 -0.00008 0.00000 -0.00044 -0.00037 2.07728 A26 2.07109 -0.00008 0.00000 -0.00034 -0.00038 2.07071 A27 2.08714 0.00009 0.00000 0.00091 0.00093 2.08807 A28 2.12495 -0.00001 0.00000 -0.00056 -0.00055 2.12440 A29 2.11268 -0.00036 0.00000 -0.00226 -0.00205 2.11064 A30 2.08154 0.00016 0.00000 0.00093 0.00081 2.08234 A31 2.08891 0.00020 0.00000 0.00142 0.00129 2.09021 A32 2.05390 0.00002 0.00000 -0.00032 -0.00032 2.05358 A33 2.05411 -0.00002 0.00000 0.00087 0.00087 2.05498 A34 2.17517 -0.00000 0.00000 -0.00054 -0.00054 2.17463 D1 3.08500 0.00093 0.00000 0.05159 0.05157 3.13656 D2 0.04682 -0.00104 0.00000 -0.04371 -0.04378 0.00305 D3 -0.06321 0.00101 0.00000 0.05376 0.05374 -0.00947 D4 -3.10138 -0.00096 0.00000 -0.04154 -0.04160 3.14020 D5 -0.02204 0.00049 0.00000 0.02012 0.02005 -0.00199 D6 3.12824 0.00030 0.00000 0.01021 0.01018 3.13843 D7 3.12619 0.00041 0.00000 0.01793 0.01787 -3.13913 D8 -0.00671 0.00022 0.00000 0.00803 0.00800 0.00129 D9 1.67551 -0.00230 0.00000 0.00000 0.00001 1.67552 D10 -1.59919 0.00003 0.00000 0.13391 0.13390 -1.46529 D11 -1.57142 -0.00022 0.00000 0.09722 0.09713 -1.47429 D12 1.43707 0.00211 0.00000 0.23113 0.23102 1.66809 D13 -0.04516 0.00101 0.00000 0.04187 0.04196 -0.00320 D14 3.10706 0.00086 0.00000 0.03269 0.03280 3.13986 D15 -3.08353 -0.00098 0.00000 -0.05304 -0.05319 -3.13672 D16 0.06869 -0.00113 0.00000 -0.06223 -0.06234 0.00635 D17 3.07274 0.00033 0.00000 0.06834 0.06806 3.14079 D18 -0.06678 0.00059 0.00000 0.06122 0.06105 -0.00574 D19 0.04097 -0.00150 0.00000 -0.04235 -0.04241 -0.00145 D20 -3.09855 -0.00124 0.00000 -0.04947 -0.04942 3.13521 D21 -3.07337 -0.00027 0.00000 -0.06652 -0.06683 -3.14020 D22 0.08110 -0.00078 0.00000 -0.08359 -0.08386 -0.00276 D23 -0.04159 0.00164 0.00000 0.04357 0.04363 0.00204 D24 3.11288 0.00113 0.00000 0.02650 0.02660 3.13948 D25 -0.02459 0.00079 0.00000 0.02493 0.02488 0.00029 D26 3.11532 0.00058 0.00000 0.03072 0.03057 -3.13729 D27 -0.00367 0.00033 0.00000 0.00473 0.00477 0.00109 D28 -3.13406 -0.00036 0.00000 -0.00244 -0.00246 -3.13651 D29 0.02834 -0.00125 0.00000 -0.03030 -0.03030 -0.00195 D30 -3.12619 -0.00074 0.00000 -0.01310 -0.01320 -3.13939 D31 -3.12722 -0.00039 0.00000 -0.02133 -0.02128 3.13468 D32 0.00143 0.00012 0.00000 -0.00412 -0.00419 -0.00276 D33 -0.00549 0.00015 0.00000 0.00656 0.00655 0.00107 D34 -3.13926 -0.00005 0.00000 -0.00289 -0.00288 3.14104 D35 3.12760 0.00034 0.00000 0.01625 0.01621 -3.13938 D36 -0.00617 0.00014 0.00000 0.00679 0.00677 0.00059 D37 0.00709 -0.00018 0.00000 -0.00833 -0.00831 -0.00122 D38 -3.13102 -0.00026 0.00000 -0.01271 -0.01269 3.13947 D39 3.14087 0.00002 0.00000 0.00112 0.00113 -3.14119 D40 0.00275 -0.00007 0.00000 -0.00325 -0.00325 -0.00050 D41 3.13606 0.00010 0.00000 0.00552 0.00551 3.14157 D42 -0.00548 0.00009 0.00000 0.00544 0.00543 -0.00005 D43 0.00206 -0.00008 0.00000 -0.00367 -0.00366 -0.00160 D44 -3.13948 -0.00010 0.00000 -0.00375 -0.00374 3.13997 D45 0.01879 -0.00043 0.00000 -0.01653 -0.01650 0.00229 D46 -3.13347 -0.00028 0.00000 -0.00731 -0.00730 -3.14077 D47 -3.12636 -0.00034 0.00000 -0.01205 -0.01202 -3.13838 D48 0.00457 -0.00020 0.00000 -0.00283 -0.00283 0.00174 Item Value Threshold Converged? Maximum Force 0.002523 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.220519 0.001800 NO RMS Displacement 0.080925 0.001200 NO Predicted change in Energy=-7.813272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144064 -0.333692 0.201317 2 6 0 0.041018 0.336272 1.421369 3 6 0 1.285383 0.141543 2.208346 4 6 0 2.396935 0.933600 2.198740 5 8 0 3.344508 0.448343 3.047960 6 6 0 2.828446 -0.678274 3.612612 7 6 0 1.576101 -0.919165 3.139887 8 1 0 0.926348 -1.739517 3.411232 9 1 0 3.466549 -1.182470 4.322151 10 1 0 2.656787 1.833789 1.662962 11 6 0 -1.309637 -0.161535 -0.539590 12 6 0 -2.295874 0.689832 -0.045800 13 6 0 -2.146389 1.369509 1.161052 14 6 0 -0.974428 1.185852 1.889653 15 1 0 -0.839241 1.705945 2.832831 16 1 0 -2.936373 2.023822 1.508660 17 7 0 -3.530609 0.878204 -0.822614 18 8 0 -4.384999 1.635799 -0.362922 19 8 0 -3.637205 0.267640 -1.886299 20 1 0 -1.465316 -0.669192 -1.483498 21 1 0 0.636692 -0.991204 -0.168235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.509448 1.485158 0.000000 4 C 3.471658 2.551755 1.364916 0.000000 5 O 4.570021 3.683939 2.244789 1.361816 0.000000 6 C 4.537784 3.687899 2.241675 2.187092 1.361770 7 C 3.454987 2.624101 1.441315 2.234338 2.237364 8 H 3.664107 3.008698 2.261466 3.283035 3.281189 9 H 5.544206 4.738710 3.313407 3.182875 2.073164 10 H 3.831338 3.023768 2.245415 1.079315 2.076208 11 C 1.391813 2.432579 3.791720 4.736714 5.907922 12 C 2.395612 2.781844 4.266989 5.207672 6.437669 13 C 2.798444 2.433125 3.792332 4.680664 5.878684 14 C 2.418470 1.404353 2.509759 3.394887 4.531976 15 H 3.401214 2.154783 2.711340 3.386949 4.373968 16 H 3.881238 3.423493 4.675014 5.487165 6.655903 17 N 3.739761 4.252725 5.737871 6.653378 7.901478 18 O 4.709861 4.945917 6.402925 7.283532 8.531673 19 O 4.113609 4.947192 6.404209 7.317234 8.551251 20 H 2.167226 3.423193 4.674756 5.571786 6.702044 21 H 1.085574 2.154962 2.711466 3.522201 4.443925 6 7 8 9 10 6 C 0.000000 7 C 1.360098 0.000000 8 H 2.187412 1.081103 0.000000 9 H 1.079275 2.245188 2.755485 0.000000 10 H 3.184503 3.305745 4.338132 4.101807 0.000000 11 C 5.884856 4.737092 4.806106 6.891356 4.956317 12 C 6.443163 5.265896 5.313711 7.469272 5.362589 13 C 5.912068 4.796952 4.916408 6.928940 4.851595 14 C 4.572243 3.535447 3.806040 5.590015 3.695529 15 H 4.443476 3.580414 3.914469 5.394519 3.688787 16 H 6.705302 5.628898 5.718664 7.693728 5.598515 17 N 7.907682 6.708982 6.681496 8.926097 6.736104 18 O 8.555325 7.371040 7.338079 9.567620 7.330086 19 O 8.540341 7.338230 7.274513 9.545208 7.393539 20 H 6.663843 5.539710 5.551940 7.634939 5.758199 21 H 4.381382 3.439673 3.668304 5.311142 3.926150 11 12 13 14 15 11 C 0.000000 12 C 1.393312 0.000000 13 C 2.436480 1.393126 0.000000 14 C 2.798042 2.395461 1.392150 0.000000 15 H 3.883553 3.382423 2.148644 1.085522 0.000000 16 H 3.408428 2.146185 1.083065 2.167159 2.500488 17 N 2.468578 1.470882 2.468274 3.739666 4.614206 18 O 3.566437 2.315137 2.721173 4.112000 4.773904 19 O 2.723121 2.316215 3.566931 4.710766 5.671642 20 H 1.083011 2.145635 3.407903 3.880761 4.966280 21 H 2.148128 3.382428 3.884008 3.401497 4.296439 16 17 18 19 20 16 H 0.000000 17 N 2.664656 0.000000 18 O 2.398311 1.230954 0.000000 19 O 3.886012 1.231088 2.179847 0.000000 20 H 4.285946 2.663951 3.884999 2.399376 0.000000 21 H 4.966805 4.614033 5.670664 4.775211 2.500409 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7912387 0.2916494 0.2794990 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.8826671840 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.002158 -0.007139 0.006811 Rot= 0.999993 0.002651 0.001862 0.001946 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.576877751 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245862 -0.000326536 -0.000039577 2 6 0.000678544 -0.000205067 0.000802726 3 6 -0.000715815 0.000508065 -0.000939396 4 6 0.000004787 0.000426905 0.000461960 5 8 -0.000225204 0.000498921 -0.000557935 6 6 -0.000482514 -0.000797349 0.000417394 7 6 0.000711774 -0.000457799 0.000233138 8 1 -0.000138426 0.000101074 -0.000102035 9 1 0.000091808 -0.000044588 -0.000048186 10 1 0.000018893 0.000067673 -0.000000370 11 6 -0.000016869 -0.000223425 -0.000011366 12 6 0.000226554 0.000011185 0.000039541 13 6 0.000169236 0.000140074 0.000182226 14 6 0.000150150 0.000335293 -0.000365414 15 1 0.000000753 -0.000004906 0.000075511 16 1 -0.000025879 -0.000099091 -0.000043042 17 7 -0.000417060 0.000069775 -0.000267756 18 8 -0.000028630 -0.000003163 -0.000022598 19 8 0.000167004 0.000032706 0.000228397 20 1 0.000022717 0.000021746 -0.000023063 21 1 0.000054038 -0.000051491 -0.000020155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939396 RMS 0.000325082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939048 RMS 0.000190591 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 9 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.95D-04 DEPred=-7.81D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 1.5201D+00 1.0881D+00 Trust test= 1.02D+00 RLast= 3.63D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.00665 0.01425 0.01539 0.01776 Eigenvalues --- 0.01815 0.01837 0.02037 0.02108 0.02182 Eigenvalues --- 0.02310 0.02332 0.02670 0.02680 0.05045 Eigenvalues --- 0.05225 0.11172 0.11344 0.14848 0.15213 Eigenvalues --- 0.15898 0.15955 0.16030 0.16059 0.19990 Eigenvalues --- 0.21540 0.22046 0.22614 0.23304 0.24887 Eigenvalues --- 0.25225 0.28569 0.30689 0.32413 0.35294 Eigenvalues --- 0.35413 0.35619 0.35777 0.35929 0.36123 Eigenvalues --- 0.36223 0.36738 0.39103 0.40310 0.40973 Eigenvalues --- 0.42163 0.44298 0.44505 0.46140 0.46578 Eigenvalues --- 0.50378 0.50800 0.52414 0.55015 0.87707 Eigenvalues --- 0.908771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.42541997D-05 EMin= 4.02443129D-03 Quartic linear search produced a step of 0.18918. Iteration 1 RMS(Cart)= 0.02130883 RMS(Int)= 0.00018954 Iteration 2 RMS(Cart)= 0.00026789 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010829 Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000309 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65346 0.00026 -0.00032 0.00114 0.00085 2.65430 R2 2.63015 -0.00003 -0.00010 0.00002 -0.00008 2.63007 R3 2.05144 0.00008 -0.00005 0.00020 0.00015 2.05159 R4 2.80654 -0.00094 0.00067 -0.00338 -0.00271 2.80383 R5 2.65384 -0.00005 -0.00031 -0.00003 -0.00031 2.65353 R6 2.57932 0.00001 -0.00043 0.00046 0.00011 2.57943 R7 2.72369 0.00051 -0.00058 0.00157 0.00106 2.72475 R8 2.57346 -0.00022 0.00024 -0.00072 -0.00051 2.57295 R9 2.03961 0.00006 -0.00020 0.00030 0.00010 2.03971 R10 2.57337 0.00072 -0.00035 0.00188 0.00144 2.57482 R11 2.57021 -0.00038 0.00024 -0.00090 -0.00069 2.56952 R12 2.03953 0.00004 -0.00001 0.00007 0.00006 2.03959 R13 2.04299 -0.00002 -0.00009 0.00007 -0.00001 2.04298 R14 2.63298 0.00011 0.00024 0.00018 0.00039 2.63336 R15 2.04659 0.00001 -0.00004 0.00003 -0.00001 2.04658 R16 2.63263 0.00010 0.00001 0.00023 0.00021 2.63284 R17 2.77956 0.00028 -0.00024 0.00095 0.00072 2.78028 R18 2.63078 -0.00010 0.00017 -0.00033 -0.00015 2.63063 R19 2.04670 -0.00005 0.00001 -0.00017 -0.00016 2.04654 R20 2.05134 0.00006 -0.00008 0.00030 0.00022 2.05156 R21 2.32617 0.00001 0.00000 0.00005 0.00005 2.32622 R22 2.32642 -0.00023 0.00003 -0.00023 -0.00019 2.32622 A1 2.11053 -0.00002 -0.00046 0.00023 -0.00018 2.11035 A2 2.08286 0.00001 0.00032 -0.00051 -0.00022 2.08264 A3 2.08979 0.00001 0.00014 0.00029 0.00040 2.09019 A4 2.10401 -0.00002 -0.00033 -0.00077 -0.00144 2.10256 A5 2.07496 0.00002 0.00090 -0.00051 0.00017 2.07512 A6 2.10420 -0.00000 0.00031 0.00129 0.00125 2.10545 A7 2.21745 0.00017 -0.00048 0.00113 0.00004 2.21749 A8 2.22430 -0.00027 0.00084 -0.00069 -0.00046 2.22384 A9 1.84143 0.00010 0.00074 -0.00044 -0.00001 1.84142 A10 1.93423 -0.00021 -0.00033 -0.00014 -0.00037 1.93387 A11 2.32341 0.00012 0.00006 0.00006 0.00007 2.32348 A12 2.02553 0.00008 0.00026 0.00009 0.00030 2.02583 A13 1.86469 0.00030 -0.00004 0.00088 0.00077 1.86546 A14 1.92981 -0.00029 0.00028 -0.00107 -0.00084 1.92897 A15 2.02087 0.00010 0.00009 -0.00040 -0.00028 2.02059 A16 2.33249 0.00019 -0.00036 0.00146 0.00112 2.33362 A17 1.85461 0.00009 -0.00045 0.00078 0.00042 1.85503 A18 2.21358 -0.00024 0.00075 -0.00281 -0.00211 2.21146 A19 2.21499 0.00016 -0.00029 0.00204 0.00169 2.21668 A20 2.07111 -0.00006 0.00008 -0.00022 -0.00016 2.07095 A21 2.12511 0.00002 -0.00000 0.00031 0.00031 2.12542 A22 2.08697 0.00004 -0.00007 -0.00009 -0.00016 2.08681 A23 2.12842 0.00003 0.00012 0.00010 0.00018 2.12860 A24 2.07748 -0.00009 -0.00004 -0.00022 -0.00024 2.07723 A25 2.07728 0.00006 -0.00007 0.00012 0.00006 2.07734 A26 2.07071 0.00002 -0.00007 0.00003 -0.00005 2.07067 A27 2.08807 -0.00008 0.00018 -0.00097 -0.00079 2.08728 A28 2.12440 0.00006 -0.00010 0.00094 0.00084 2.12524 A29 2.11064 0.00000 -0.00039 0.00037 0.00003 2.11067 A30 2.08234 -0.00001 0.00015 -0.00052 -0.00039 2.08195 A31 2.09021 0.00001 0.00024 0.00015 0.00036 2.09057 A32 2.05358 0.00019 -0.00006 0.00076 0.00070 2.05428 A33 2.05498 -0.00029 0.00016 -0.00100 -0.00083 2.05414 A34 2.17463 0.00010 -0.00010 0.00023 0.00013 2.17476 D1 3.13656 -0.00001 0.00976 0.00009 0.00983 -3.13680 D2 0.00305 -0.00003 -0.00828 -0.00102 -0.00931 -0.00626 D3 -0.00947 0.00001 0.01017 0.00259 0.01274 0.00327 D4 3.14020 -0.00000 -0.00787 0.00149 -0.00640 3.13381 D5 -0.00199 0.00004 0.00379 0.00209 0.00587 0.00388 D6 3.13843 0.00000 0.00193 -0.00003 0.00189 3.14032 D7 -3.13913 0.00002 0.00338 -0.00042 0.00294 -3.13619 D8 0.00129 -0.00002 0.00151 -0.00254 -0.00104 0.00025 D9 1.67552 0.00050 0.00000 0.00000 0.00000 1.67552 D10 -1.46529 0.00048 0.02533 0.01030 0.03562 -1.42967 D11 -1.47429 0.00051 0.01838 0.00111 0.01947 -1.45482 D12 1.66809 0.00049 0.04371 0.01142 0.05509 1.72318 D13 -0.00320 0.00000 0.00794 -0.00025 0.00771 0.00451 D14 3.13986 -0.00002 0.00621 -0.00125 0.00498 -3.13835 D15 -3.13672 -0.00001 -0.01006 -0.00134 -0.01145 3.13502 D16 0.00635 -0.00003 -0.01179 -0.00235 -0.01418 -0.00783 D17 3.14079 0.00006 0.01288 0.01090 0.02373 -3.11866 D18 -0.00574 0.00001 0.01155 0.01317 0.02469 0.01896 D19 -0.00145 0.00008 -0.00802 0.00241 -0.00563 -0.00707 D20 3.13521 0.00003 -0.00935 0.00468 -0.00466 3.13055 D21 -3.14020 -0.00006 -0.01264 -0.01167 -0.02437 3.11862 D22 -0.00276 -0.00001 -0.01586 -0.01036 -0.02627 -0.02903 D23 0.00204 -0.00008 0.00825 -0.00314 0.00513 0.00717 D24 3.13948 -0.00002 0.00503 -0.00183 0.00323 -3.14048 D25 0.00029 -0.00005 0.00471 -0.00075 0.00395 0.00424 D26 -3.13729 -0.00001 0.00578 -0.00259 0.00317 -3.13412 D27 0.00109 -0.00001 0.00090 -0.00137 -0.00047 0.00062 D28 -3.13651 -0.00003 -0.00046 -0.00082 -0.00129 -3.13780 D29 -0.00195 0.00006 -0.00573 0.00281 -0.00292 -0.00487 D30 -3.13939 -0.00000 -0.00250 0.00152 -0.00100 -3.14038 D31 3.13468 0.00009 -0.00403 0.00212 -0.00190 3.13277 D32 -0.00276 0.00003 -0.00079 0.00082 0.00002 -0.00274 D33 0.00107 -0.00003 0.00124 -0.00196 -0.00072 0.00035 D34 3.14104 -0.00001 -0.00055 -0.00026 -0.00080 3.14024 D35 -3.13938 0.00001 0.00307 0.00011 0.00317 -3.13621 D36 0.00059 0.00003 0.00128 0.00181 0.00309 0.00368 D37 -0.00122 0.00000 -0.00157 0.00073 -0.00084 -0.00205 D38 3.13947 0.00005 -0.00240 0.00248 0.00008 3.13956 D39 -3.14119 -0.00002 0.00021 -0.00097 -0.00076 3.14124 D40 -0.00050 0.00002 -0.00061 0.00078 0.00017 -0.00033 D41 3.14157 -0.00001 0.00104 0.00125 0.00229 -3.13932 D42 -0.00005 0.00000 0.00103 0.00144 0.00247 0.00241 D43 -0.00160 0.00001 -0.00069 0.00290 0.00221 0.00062 D44 3.13997 0.00003 -0.00071 0.00309 0.00239 -3.14083 D45 0.00229 0.00001 -0.00312 0.00039 -0.00273 -0.00043 D46 -3.14077 0.00003 -0.00138 0.00140 0.00002 -3.14076 D47 -3.13838 -0.00003 -0.00227 -0.00140 -0.00367 3.14114 D48 0.00174 -0.00001 -0.00053 -0.00039 -0.00093 0.00081 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.073364 0.001800 NO RMS Displacement 0.021352 0.001200 NO Predicted change in Energy=-3.208778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150141 -0.342648 0.221339 2 6 0 0.029868 0.333692 1.439147 3 6 0 1.274064 0.148284 2.225934 4 6 0 2.381645 0.945943 2.213424 5 8 0 3.342757 0.451849 3.041643 6 6 0 2.842100 -0.689497 3.592253 7 6 0 1.585828 -0.930028 3.130948 8 1 0 0.944082 -1.759600 3.393132 9 1 0 3.493663 -1.202120 4.283328 10 1 0 2.629526 1.856165 1.688935 11 6 0 -1.311031 -0.171213 -0.526972 12 6 0 -2.294536 0.691219 -0.046540 13 6 0 -2.147186 1.381820 1.154490 14 6 0 -0.980750 1.197263 1.891525 15 1 0 -0.846913 1.725578 2.830452 16 1 0 -2.935331 2.044084 1.490764 17 7 0 -3.524185 0.879670 -0.832074 18 8 0 -4.375747 1.648750 -0.386348 19 8 0 -3.629075 0.256994 -1.888766 20 1 0 -1.463925 -0.684695 -1.468173 21 1 0 0.629917 -1.006409 -0.138629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404598 0.000000 3 C 2.507543 1.483723 0.000000 4 C 3.469698 2.550532 1.364973 0.000000 5 O 4.559130 3.682009 2.244331 1.361548 0.000000 6 C 4.520715 3.686656 2.242196 2.188116 1.362534 7 C 3.438666 2.623012 1.441876 2.234825 2.237042 8 H 3.642162 3.005947 2.260810 3.283027 3.281417 9 H 5.524106 4.737717 3.314074 3.183593 2.073685 10 H 3.836035 3.023002 2.245551 1.079369 2.076203 11 C 1.391771 2.432810 3.789893 4.732194 5.897539 12 C 2.395636 2.781716 4.265422 5.199903 6.432204 13 C 2.798705 2.432933 3.791379 4.671364 5.879257 14 C 2.418833 1.404189 2.509257 3.387105 4.535540 15 H 3.401546 2.154488 2.711428 3.378186 4.384099 16 H 3.881393 3.423523 4.674777 5.477078 6.659942 17 N 3.740042 4.252979 5.736683 6.645169 7.895796 18 O 4.710700 4.946842 6.402795 7.274276 8.529888 19 O 4.112797 4.946590 6.401824 7.309676 8.541273 20 H 2.167367 3.423601 4.672993 5.567903 6.688375 21 H 1.085655 2.155298 2.709133 3.523121 4.427205 6 7 8 9 10 6 C 0.000000 7 C 1.359734 0.000000 8 H 2.187977 1.081096 0.000000 9 H 1.079306 2.245406 2.757462 0.000000 10 H 3.185624 3.306293 4.338060 4.102525 0.000000 11 C 5.872404 4.727364 4.793300 6.876543 4.954644 12 C 6.444550 5.270873 5.322265 7.472332 5.349333 13 C 5.926721 4.815228 4.943276 6.948781 4.829867 14 C 4.589828 3.556523 3.834428 5.612320 3.675498 15 H 4.474567 3.613969 3.958628 5.433495 3.661385 16 H 6.728108 5.654770 5.756463 7.724521 5.571555 17 N 7.909901 6.715116 6.692049 8.930363 6.721398 18 O 8.567028 7.386599 7.362194 9.584412 7.309150 19 O 8.533084 7.334969 7.271786 9.537147 7.384266 20 H 6.644531 5.523866 5.530480 7.610859 5.760178 21 H 4.348985 3.407306 3.624822 5.271912 3.941162 11 12 13 14 15 11 C 0.000000 12 C 1.393516 0.000000 13 C 2.436879 1.393239 0.000000 14 C 2.798382 2.395456 1.392069 0.000000 15 H 3.884008 3.382690 2.148890 1.085639 0.000000 16 H 3.408394 2.145732 1.082981 2.167511 2.501539 17 N 2.468905 1.471262 2.468748 3.740042 4.614915 18 O 3.567145 2.315982 2.722483 4.113217 4.775601 19 O 2.722347 2.315889 3.566880 4.710449 5.671700 20 H 1.083005 2.145715 3.408180 3.881081 4.966719 21 H 2.148404 3.382727 3.884339 3.401755 4.296536 16 17 18 19 20 16 H 0.000000 17 N 2.664242 0.000000 18 O 2.398882 1.230981 0.000000 19 O 3.885382 1.230985 2.179854 0.000000 20 H 4.285625 2.663931 3.885102 2.398239 0.000000 21 H 4.967033 4.614620 5.671676 4.774744 2.501072 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7899538 0.2918787 0.2795301 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9412796655 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000846 -0.004062 0.001542 Rot= 0.999999 0.000967 0.000404 0.000605 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.576911639 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638911 -0.000854037 0.000505162 2 6 0.000662069 0.001475726 -0.000120343 3 6 0.000321194 -0.001223856 -0.001456060 4 6 -0.000368727 0.000594478 0.001054974 5 8 -0.000046009 0.000249470 -0.000208817 6 6 -0.000200468 -0.000262954 0.000186762 7 6 0.000218034 -0.000090198 0.000076054 8 1 -0.000040597 0.000047301 0.000016653 9 1 0.000037938 -0.000003793 -0.000043398 10 1 0.000025079 0.000024487 0.000002264 11 6 0.000066667 0.000027752 -0.000002765 12 6 0.000085059 0.000026428 0.000157485 13 6 -0.000014350 -0.000030168 -0.000079437 14 6 -0.000036629 0.000038156 -0.000030591 15 1 -0.000039203 -0.000016660 0.000000288 16 1 -0.000008377 0.000020944 0.000005147 17 7 -0.000210219 0.000031128 -0.000122710 18 8 0.000096589 -0.000043790 0.000014454 19 8 0.000051641 0.000016818 0.000065027 20 1 0.000032990 -0.000016585 0.000001287 21 1 0.000006229 -0.000010646 -0.000021438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475726 RMS 0.000394435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069911 RMS 0.000168755 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 9 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.39D-05 DEPred=-3.21D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 1.8300D+00 2.7194D-01 Trust test= 1.06D+00 RLast= 9.06D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00403 0.00654 0.01419 0.01535 0.01779 Eigenvalues --- 0.01823 0.01849 0.02030 0.02104 0.02187 Eigenvalues --- 0.02310 0.02341 0.02673 0.02680 0.05049 Eigenvalues --- 0.05225 0.11159 0.11239 0.14850 0.15200 Eigenvalues --- 0.15892 0.15955 0.16029 0.16056 0.19969 Eigenvalues --- 0.21467 0.22050 0.22612 0.23312 0.24885 Eigenvalues --- 0.25191 0.28626 0.30686 0.32400 0.35293 Eigenvalues --- 0.35379 0.35616 0.35677 0.35924 0.36120 Eigenvalues --- 0.36221 0.36623 0.39055 0.40349 0.40830 Eigenvalues --- 0.42135 0.44261 0.44562 0.46126 0.46584 Eigenvalues --- 0.50201 0.50808 0.52407 0.54792 0.87666 Eigenvalues --- 0.908911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.15631525D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03199 -0.03199 Iteration 1 RMS(Cart)= 0.00089147 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65430 0.00004 0.00003 0.00013 0.00016 2.65446 R2 2.63007 -0.00010 -0.00000 -0.00021 -0.00022 2.62985 R3 2.05159 0.00002 0.00000 0.00005 0.00005 2.05164 R4 2.80383 -0.00016 -0.00009 -0.00044 -0.00053 2.80330 R5 2.65353 0.00008 -0.00001 0.00018 0.00017 2.65370 R6 2.57943 0.00003 0.00000 0.00007 0.00008 2.57950 R7 2.72475 0.00016 0.00003 0.00040 0.00044 2.72519 R8 2.57295 -0.00013 -0.00002 -0.00032 -0.00034 2.57261 R9 2.03971 0.00003 0.00000 0.00006 0.00007 2.03978 R10 2.57482 0.00024 0.00005 0.00054 0.00059 2.57540 R11 2.56952 -0.00011 -0.00002 -0.00023 -0.00025 2.56928 R12 2.03959 -0.00000 0.00000 -0.00003 -0.00003 2.03956 R13 2.04298 -0.00001 -0.00000 -0.00001 -0.00001 2.04297 R14 2.63336 0.00001 0.00001 0.00001 0.00003 2.63339 R15 2.04658 0.00000 -0.00000 -0.00000 -0.00000 2.04658 R16 2.63284 -0.00009 0.00001 -0.00021 -0.00020 2.63264 R17 2.78028 0.00008 0.00002 0.00026 0.00028 2.78056 R18 2.63063 -0.00000 -0.00000 -0.00000 -0.00001 2.63062 R19 2.04654 0.00002 -0.00001 0.00005 0.00005 2.04659 R20 2.05156 -0.00001 0.00001 -0.00003 -0.00003 2.05153 R21 2.32622 -0.00009 0.00000 -0.00010 -0.00010 2.32612 R22 2.32622 -0.00007 -0.00001 -0.00008 -0.00008 2.32614 A1 2.11035 0.00004 -0.00001 0.00019 0.00019 2.11053 A2 2.08264 -0.00000 -0.00001 -0.00001 -0.00002 2.08262 A3 2.09019 -0.00003 0.00001 -0.00018 -0.00017 2.09003 A4 2.10256 0.00004 -0.00005 0.00005 0.00000 2.10256 A5 2.07512 -0.00007 0.00001 -0.00032 -0.00032 2.07480 A6 2.10545 0.00004 0.00004 0.00027 0.00030 2.10575 A7 2.21749 0.00012 0.00000 0.00063 0.00063 2.21812 A8 2.22384 -0.00007 -0.00001 -0.00036 -0.00038 2.22346 A9 1.84142 -0.00003 -0.00000 -0.00027 -0.00027 1.84115 A10 1.93387 0.00002 -0.00001 0.00021 0.00020 1.93407 A11 2.32348 0.00002 0.00000 0.00006 0.00006 2.32354 A12 2.02583 -0.00003 0.00001 -0.00027 -0.00026 2.02557 A13 1.86546 0.00005 0.00002 0.00005 0.00007 1.86553 A14 1.92897 -0.00008 -0.00003 -0.00022 -0.00025 1.92873 A15 2.02059 0.00001 -0.00001 -0.00019 -0.00020 2.02039 A16 2.33362 0.00007 0.00004 0.00042 0.00045 2.33407 A17 1.85503 0.00004 0.00001 0.00022 0.00024 1.85526 A18 2.21146 -0.00006 -0.00007 -0.00049 -0.00056 2.21091 A19 2.21668 0.00001 0.00005 0.00026 0.00031 2.21699 A20 2.07095 0.00000 -0.00001 -0.00003 -0.00003 2.07091 A21 2.12542 -0.00004 0.00001 -0.00019 -0.00018 2.12524 A22 2.08681 0.00004 -0.00001 0.00022 0.00021 2.08702 A23 2.12860 0.00002 0.00001 0.00005 0.00006 2.12866 A24 2.07723 -0.00001 -0.00001 0.00002 0.00001 2.07725 A25 2.07734 -0.00001 0.00000 -0.00007 -0.00007 2.07727 A26 2.07067 -0.00001 -0.00000 -0.00005 -0.00005 2.07062 A27 2.08728 0.00001 -0.00003 -0.00001 -0.00003 2.08724 A28 2.12524 -0.00000 0.00003 0.00006 0.00008 2.12532 A29 2.11067 0.00002 0.00000 0.00016 0.00016 2.11083 A30 2.08195 0.00002 -0.00001 0.00008 0.00006 2.08201 A31 2.09057 -0.00004 0.00001 -0.00024 -0.00022 2.09034 A32 2.05428 -0.00005 0.00002 -0.00019 -0.00017 2.05411 A33 2.05414 -0.00003 -0.00003 -0.00004 -0.00007 2.05408 A34 2.17476 0.00008 0.00000 0.00024 0.00024 2.17500 D1 -3.13680 -0.00018 0.00031 0.00131 0.00162 -3.13518 D2 -0.00626 0.00020 -0.00030 0.00087 0.00057 -0.00570 D3 0.00327 -0.00022 0.00041 0.00042 0.00083 0.00410 D4 3.13381 0.00015 -0.00020 -0.00002 -0.00022 3.13358 D5 0.00388 -0.00009 0.00019 -0.00079 -0.00060 0.00327 D6 3.14032 -0.00006 0.00006 -0.00057 -0.00050 3.13981 D7 -3.13619 -0.00005 0.00009 0.00010 0.00019 -3.13600 D8 0.00025 -0.00001 -0.00003 0.00032 0.00029 0.00054 D9 1.67552 0.00107 0.00000 0.00000 -0.00000 1.67552 D10 -1.42967 0.00058 0.00114 -0.00049 0.00065 -1.42902 D11 -1.45482 0.00069 0.00062 0.00045 0.00107 -1.45375 D12 1.72318 0.00020 0.00176 -0.00004 0.00172 1.72490 D13 0.00451 -0.00019 0.00025 -0.00048 -0.00024 0.00427 D14 -3.13835 -0.00017 0.00016 -0.00080 -0.00064 -3.13899 D15 3.13502 0.00019 -0.00037 -0.00092 -0.00129 3.13373 D16 -0.00783 0.00021 -0.00045 -0.00124 -0.00170 -0.00953 D17 -3.11866 -0.00022 0.00076 -0.00015 0.00061 -3.11805 D18 0.01896 -0.00024 0.00079 -0.00046 0.00033 0.01929 D19 -0.00707 0.00019 -0.00018 0.00025 0.00007 -0.00701 D20 3.13055 0.00017 -0.00015 -0.00006 -0.00021 3.13034 D21 3.11862 0.00022 -0.00078 0.00031 -0.00047 3.11815 D22 -0.02903 0.00024 -0.00084 -0.00059 -0.00143 -0.03046 D23 0.00717 -0.00018 0.00016 -0.00011 0.00005 0.00723 D24 -3.14048 -0.00017 0.00010 -0.00101 -0.00091 -3.14138 D25 0.00424 -0.00011 0.00013 -0.00028 -0.00016 0.00408 D26 -3.13412 -0.00010 0.00010 -0.00004 0.00007 -3.13406 D27 0.00062 -0.00001 -0.00001 0.00021 0.00019 0.00082 D28 -3.13780 0.00004 -0.00004 -0.00044 -0.00048 -3.13828 D29 -0.00487 0.00012 -0.00009 -0.00006 -0.00015 -0.00503 D30 -3.14038 0.00011 -0.00003 0.00084 0.00081 -3.13957 D31 3.13277 0.00006 -0.00006 0.00075 0.00069 3.13346 D32 -0.00274 0.00005 0.00000 0.00165 0.00165 -0.00108 D33 0.00035 -0.00002 -0.00002 0.00033 0.00031 0.00066 D34 3.14024 0.00001 -0.00003 0.00011 0.00008 3.14032 D35 -3.13621 -0.00005 0.00010 0.00011 0.00022 -3.13599 D36 0.00368 -0.00002 0.00010 -0.00011 -0.00001 0.00367 D37 -0.00205 0.00003 -0.00003 0.00004 0.00001 -0.00204 D38 3.13956 0.00005 0.00000 -0.00023 -0.00023 3.13933 D39 3.14124 -0.00000 -0.00002 0.00026 0.00024 3.14148 D40 -0.00033 0.00002 0.00001 -0.00001 -0.00000 -0.00033 D41 -3.13932 -0.00001 0.00007 -0.00009 -0.00002 -3.13934 D42 0.00241 -0.00002 0.00008 -0.00013 -0.00005 0.00236 D43 0.00062 0.00002 0.00007 -0.00031 -0.00024 0.00038 D44 -3.14083 0.00001 0.00008 -0.00034 -0.00027 -3.14110 D45 -0.00043 0.00008 -0.00009 0.00004 -0.00005 -0.00048 D46 -3.14076 0.00006 0.00000 0.00035 0.00036 -3.14040 D47 3.14114 0.00005 -0.00012 0.00031 0.00020 3.14134 D48 0.00081 0.00003 -0.00003 0.00063 0.00060 0.00142 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-5.742109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150790 -0.343543 0.222394 2 6 0 0.029361 0.333116 1.440099 3 6 0 1.273774 0.148591 2.226221 4 6 0 2.381287 0.946413 2.213691 5 8 0 3.342866 0.452220 3.041013 6 6 0 2.842719 -0.689711 3.591644 7 6 0 1.586434 -0.930191 3.130736 8 1 0 0.944381 -1.759449 3.393142 9 1 0 3.495173 -1.202532 4.281707 10 1 0 2.628973 1.856889 1.689479 11 6 0 -1.311097 -0.171603 -0.526493 12 6 0 -2.294510 0.691205 -0.046508 13 6 0 -2.147443 1.381898 1.154378 14 6 0 -0.981316 1.197097 1.891833 15 1 0 -0.848009 1.725341 2.830859 16 1 0 -2.935477 2.044608 1.490118 17 7 0 -3.523837 0.880183 -0.832697 18 8 0 -4.375158 1.649573 -0.387189 19 8 0 -3.628370 0.257610 -1.889434 20 1 0 -1.463532 -0.685109 -1.467754 21 1 0 0.629202 -1.007505 -0.137428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404680 0.000000 3 C 2.507369 1.483443 0.000000 4 C 3.469966 2.550712 1.365013 0.000000 5 O 4.558890 3.681906 2.244375 1.361368 0.000000 6 C 4.520262 3.686503 2.242480 2.188281 1.362845 7 C 3.438103 2.622722 1.442107 2.234816 2.236999 8 H 3.641130 3.005073 2.260712 3.282908 3.281494 9 H 5.523489 4.737595 3.314388 3.183614 2.073818 10 H 3.836837 3.023584 2.245649 1.079405 2.075906 11 C 1.391657 2.432911 3.789660 4.732047 5.897087 12 C 2.395527 2.781835 4.265253 5.199684 6.431945 13 C 2.798636 2.433117 3.791388 4.671315 5.879387 14 C 2.418754 1.404278 2.509305 3.387261 4.535858 15 H 3.401541 2.154596 2.711769 3.378753 4.385024 16 H 3.881349 3.423737 4.674883 5.477004 6.660223 17 N 3.740076 4.253246 5.736661 6.644949 7.895593 18 O 4.710562 4.946901 6.402601 7.273827 8.529603 19 O 4.112757 4.946765 6.401681 7.309313 8.540803 20 H 2.167155 3.423612 4.672617 5.567543 6.687597 21 H 1.085682 2.155381 2.709035 3.523544 4.426879 6 7 8 9 10 6 C 0.000000 7 C 1.359602 0.000000 8 H 2.188019 1.081091 0.000000 9 H 1.079291 2.245482 2.757942 0.000000 10 H 3.185764 3.306346 4.337997 4.102439 0.000000 11 C 5.872110 4.727205 4.792909 6.876179 4.954742 12 C 6.444704 5.271198 5.322341 7.472625 5.349127 13 C 5.927356 4.815972 4.943632 6.949718 4.829710 14 C 4.590495 3.557186 3.834501 5.613259 3.675658 15 H 4.475795 3.615008 3.958861 5.435129 3.661892 16 H 6.729076 5.655859 5.757226 7.725940 5.571184 17 N 7.910271 6.715737 6.692558 8.930920 6.721041 18 O 8.567445 7.387256 7.362732 9.585155 7.308446 19 O 8.533149 7.335336 7.272151 9.537288 7.383810 20 H 6.643894 5.523447 5.529969 7.610045 5.760075 21 H 4.348175 3.406342 3.623490 5.270729 3.942262 11 12 13 14 15 11 C 0.000000 12 C 1.393530 0.000000 13 C 2.436836 1.393131 0.000000 14 C 2.798285 2.395323 1.392065 0.000000 15 H 3.883898 3.382462 2.148737 1.085625 0.000000 16 H 3.408361 2.145638 1.083007 2.167578 2.501408 17 N 2.469055 1.471410 2.468733 3.740041 4.614758 18 O 3.567150 2.315951 2.722277 4.113008 4.775181 19 O 2.722423 2.315936 3.566785 4.710362 5.671491 20 H 1.083003 2.145857 3.408200 3.880986 4.966610 21 H 2.148224 3.382599 3.884298 3.401756 4.296665 16 17 18 19 20 16 H 0.000000 17 N 2.664118 0.000000 18 O 2.398544 1.230929 0.000000 19 O 3.885207 1.230942 2.179907 0.000000 20 H 4.285672 2.664262 3.885348 2.398554 0.000000 21 H 4.967016 4.614596 5.671514 4.774617 2.500648 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7898348 0.2918810 0.2795288 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9398759245 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000137 0.000079 -0.000072 Rot= 1.000000 0.000007 0.000021 0.000023 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) = -665.576912326 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501628 -0.000838786 0.000541528 2 6 0.000477790 0.001611508 -0.000282954 3 6 0.000501946 -0.001398474 -0.001231200 4 6 -0.000449500 0.000641145 0.000964244 5 8 -0.000034265 0.000069997 -0.000065932 6 6 -0.000063635 -0.000077978 0.000077964 7 6 0.000057317 -0.000012781 0.000004464 8 1 -0.000007919 0.000011247 0.000013917 9 1 0.000018001 -0.000005439 -0.000021595 10 1 -0.000003666 0.000009952 0.000000059 11 6 -0.000013477 0.000008047 -0.000001936 12 6 0.000031478 0.000008209 0.000038522 13 6 -0.000011792 -0.000015424 -0.000041654 14 6 0.000011872 -0.000008160 0.000016415 15 1 -0.000005739 0.000006722 -0.000001153 16 1 0.000007712 0.000002081 0.000013969 17 7 -0.000065504 0.000011344 -0.000043556 18 8 0.000025484 -0.000021419 -0.000008836 19 8 0.000013971 0.000011860 0.000030477 20 1 0.000009938 -0.000011269 0.000001866 21 1 0.000001618 -0.000002384 -0.000004608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611508 RMS 0.000387633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088180 RMS 0.000164576 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 9 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.87D-07 DEPred=-5.74D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.10D-03 DXMaxT set to 1.09D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00403 0.00674 0.01442 0.01576 0.01735 Eigenvalues --- 0.01783 0.01830 0.02003 0.02093 0.02212 Eigenvalues --- 0.02306 0.02369 0.02679 0.02690 0.05029 Eigenvalues --- 0.05226 0.10815 0.11181 0.14475 0.15145 Eigenvalues --- 0.15586 0.15933 0.16028 0.16048 0.19636 Eigenvalues --- 0.20963 0.22113 0.22611 0.23147 0.24621 Eigenvalues --- 0.25114 0.28506 0.30673 0.32265 0.35235 Eigenvalues --- 0.35306 0.35531 0.35632 0.35973 0.36122 Eigenvalues --- 0.36251 0.36523 0.38820 0.39895 0.40486 Eigenvalues --- 0.42064 0.43842 0.44705 0.46247 0.46637 Eigenvalues --- 0.49518 0.50926 0.52365 0.54054 0.87076 Eigenvalues --- 0.908831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.49968695D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20208 -0.21048 0.00840 Iteration 1 RMS(Cart)= 0.00027843 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65446 0.00000 0.00002 0.00001 0.00003 2.65449 R2 2.62985 -0.00001 -0.00004 0.00001 -0.00003 2.62982 R3 2.05164 0.00000 0.00001 0.00001 0.00002 2.05166 R4 2.80330 -0.00003 -0.00008 -0.00005 -0.00014 2.80316 R5 2.65370 0.00000 0.00004 -0.00003 0.00001 2.65371 R6 2.57950 -0.00002 0.00001 -0.00007 -0.00005 2.57945 R7 2.72519 0.00004 0.00008 0.00009 0.00017 2.72535 R8 2.57261 -0.00005 -0.00006 -0.00010 -0.00016 2.57245 R9 2.03978 0.00001 0.00001 0.00001 0.00003 2.03981 R10 2.57540 0.00007 0.00011 0.00013 0.00024 2.57564 R11 2.56928 -0.00004 -0.00004 -0.00006 -0.00011 2.56917 R12 2.03956 -0.00000 -0.00001 -0.00000 -0.00001 2.03955 R13 2.04297 -0.00000 -0.00000 0.00000 0.00000 2.04297 R14 2.63339 -0.00001 0.00000 -0.00002 -0.00002 2.63337 R15 2.04658 0.00000 -0.00000 0.00001 0.00001 2.04658 R16 2.63264 -0.00002 -0.00004 -0.00001 -0.00005 2.63258 R17 2.78056 0.00003 0.00005 0.00013 0.00018 2.78074 R18 2.63062 0.00001 -0.00000 0.00004 0.00004 2.63066 R19 2.04659 0.00000 0.00001 -0.00001 0.00000 2.04659 R20 2.05153 0.00000 -0.00001 0.00002 0.00001 2.05155 R21 2.32612 -0.00003 -0.00002 -0.00004 -0.00006 2.32606 R22 2.32614 -0.00003 -0.00001 -0.00005 -0.00006 2.32608 A1 2.11053 0.00001 0.00004 0.00005 0.00009 2.11062 A2 2.08262 -0.00000 -0.00000 -0.00003 -0.00003 2.08259 A3 2.09003 -0.00001 -0.00004 -0.00002 -0.00005 2.08997 A4 2.10256 0.00003 0.00001 0.00013 0.00014 2.10270 A5 2.07480 -0.00001 -0.00007 -0.00003 -0.00010 2.07470 A6 2.10575 -0.00001 0.00005 -0.00009 -0.00004 2.10571 A7 2.21812 0.00003 0.00013 0.00016 0.00029 2.21841 A8 2.22346 -0.00002 -0.00007 -0.00013 -0.00021 2.22326 A9 1.84115 0.00000 -0.00005 -0.00003 -0.00008 1.84107 A10 1.93407 -0.00000 0.00004 0.00002 0.00006 1.93413 A11 2.32354 -0.00000 0.00001 -0.00006 -0.00005 2.32349 A12 2.02557 0.00000 -0.00006 0.00004 -0.00001 2.02555 A13 1.86553 0.00002 0.00001 0.00006 0.00007 1.86560 A14 1.92873 -0.00003 -0.00004 -0.00010 -0.00015 1.92858 A15 2.02039 0.00000 -0.00004 -0.00005 -0.00009 2.02030 A16 2.33407 0.00003 0.00008 0.00015 0.00023 2.33430 A17 1.85526 0.00001 0.00004 0.00005 0.00010 1.85536 A18 2.21091 -0.00001 -0.00009 -0.00010 -0.00019 2.21072 A19 2.21699 -0.00000 0.00005 0.00004 0.00009 2.21708 A20 2.07091 0.00000 -0.00001 -0.00002 -0.00002 2.07089 A21 2.12524 -0.00001 -0.00004 -0.00007 -0.00011 2.12513 A22 2.08702 0.00001 0.00004 0.00009 0.00013 2.08715 A23 2.12866 -0.00000 0.00001 -0.00003 -0.00002 2.12864 A24 2.07725 -0.00001 0.00000 -0.00006 -0.00005 2.07719 A25 2.07727 0.00002 -0.00001 0.00009 0.00007 2.07735 A26 2.07062 0.00001 -0.00001 0.00004 0.00003 2.07065 A27 2.08724 0.00001 0.00000 0.00008 0.00009 2.08733 A28 2.12532 -0.00002 0.00001 -0.00013 -0.00012 2.12521 A29 2.11083 -0.00000 0.00003 -0.00002 0.00002 2.11084 A30 2.08201 0.00001 0.00002 0.00003 0.00004 2.08206 A31 2.09034 -0.00001 -0.00005 -0.00001 -0.00006 2.09029 A32 2.05411 0.00000 -0.00004 0.00005 0.00001 2.05412 A33 2.05408 -0.00002 -0.00001 -0.00006 -0.00007 2.05401 A34 2.17500 0.00001 0.00005 0.00001 0.00006 2.17506 D1 -3.13518 -0.00021 0.00025 -0.00041 -0.00016 -3.13534 D2 -0.00570 0.00018 0.00019 -0.00024 -0.00004 -0.00574 D3 0.00410 -0.00024 0.00006 -0.00017 -0.00011 0.00400 D4 3.13358 0.00016 0.00001 0.00000 0.00001 3.13359 D5 0.00327 -0.00008 -0.00017 0.00026 0.00009 0.00336 D6 3.13981 -0.00005 -0.00012 0.00029 0.00017 3.13998 D7 -3.13600 -0.00005 0.00001 0.00002 0.00004 -3.13596 D8 0.00054 -0.00002 0.00007 0.00005 0.00012 0.00066 D9 1.67552 0.00109 -0.00000 0.00000 -0.00000 1.67552 D10 -1.42902 0.00059 -0.00017 0.00003 -0.00014 -1.42916 D11 -1.45375 0.00069 0.00005 -0.00017 -0.00012 -1.45387 D12 1.72490 0.00019 -0.00011 -0.00014 -0.00026 1.72464 D13 0.00427 -0.00018 -0.00011 0.00006 -0.00005 0.00422 D14 -3.13899 -0.00016 -0.00017 0.00022 0.00005 -3.13893 D15 3.13373 0.00021 -0.00016 0.00023 0.00007 3.13380 D16 -0.00953 0.00024 -0.00022 0.00040 0.00017 -0.00936 D17 -3.11805 -0.00023 -0.00008 0.00005 -0.00002 -3.11808 D18 0.01929 -0.00024 -0.00014 0.00028 0.00014 0.01943 D19 -0.00701 0.00018 0.00006 0.00003 0.00009 -0.00692 D20 3.13034 0.00017 -0.00000 0.00026 0.00025 3.13059 D21 3.11815 0.00023 0.00011 -0.00002 0.00009 3.11824 D22 -0.03046 0.00025 -0.00007 -0.00018 -0.00025 -0.03070 D23 0.00723 -0.00018 -0.00003 -0.00000 -0.00003 0.00719 D24 -3.14138 -0.00016 -0.00021 -0.00016 -0.00037 3.14144 D25 0.00408 -0.00011 -0.00007 -0.00004 -0.00010 0.00398 D26 -3.13406 -0.00010 -0.00001 -0.00023 -0.00024 -3.13430 D27 0.00082 -0.00001 0.00004 0.00004 0.00008 0.00090 D28 -3.13828 0.00004 -0.00009 -0.00048 -0.00057 -3.13885 D29 -0.00503 0.00012 -0.00001 -0.00002 -0.00003 -0.00506 D30 -3.13957 0.00010 0.00017 0.00013 0.00031 -3.13926 D31 3.13346 0.00005 0.00016 0.00062 0.00078 3.13424 D32 -0.00108 0.00003 0.00033 0.00078 0.00111 0.00003 D33 0.00066 -0.00003 0.00007 -0.00011 -0.00005 0.00061 D34 3.14032 0.00000 0.00002 -0.00003 -0.00001 3.14031 D35 -3.13599 -0.00006 0.00002 -0.00014 -0.00012 -3.13612 D36 0.00367 -0.00002 -0.00003 -0.00006 -0.00009 0.00358 D37 -0.00204 0.00003 0.00001 -0.00006 -0.00005 -0.00209 D38 3.13933 0.00006 -0.00005 0.00011 0.00006 3.13939 D39 3.14148 -0.00001 0.00005 -0.00014 -0.00008 3.14140 D40 -0.00033 0.00002 -0.00000 0.00003 0.00003 -0.00031 D41 -3.13934 -0.00002 -0.00002 -0.00004 -0.00006 -3.13941 D42 0.00236 -0.00002 -0.00003 -0.00002 -0.00005 0.00231 D43 0.00038 0.00002 -0.00007 0.00004 -0.00003 0.00035 D44 -3.14110 0.00002 -0.00007 0.00006 -0.00002 -3.14112 D45 -0.00048 0.00008 0.00001 0.00008 0.00010 -0.00039 D46 -3.14040 0.00005 0.00007 -0.00008 -0.00001 -3.14041 D47 3.14134 0.00005 0.00007 -0.00009 -0.00002 3.14132 D48 0.00142 0.00002 0.00013 -0.00025 -0.00012 0.00129 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-7.147210D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3917 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4834 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4043 -DE/DX = 0.0 ! ! R6 R(3,4) 1.365 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4421 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3614 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0794 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3628 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.3596 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0793 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3935 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3931 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4714 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3921 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2309 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2309 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.9247 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.3255 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.7497 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.468 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.8775 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.6508 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.0889 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.3949 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.4903 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.8141 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.129 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0565 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8872 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.5079 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7597 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.7322 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.2988 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6756 -DE/DX = 0.0 ! ! A19 A(6,7,8) 127.0242 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.6546 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7672 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5776 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.9633 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0175 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.019 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.6376 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5902 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7721 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9415 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.2905 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.7679 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.6919 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.6899 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.6182 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -179.6323 -DE/DX = -0.0002 ! ! D2 D(11,1,2,14) -0.3263 -DE/DX = 0.0002 ! ! D3 D(21,1,2,3) 0.2351 -DE/DX = -0.0002 ! ! D4 D(21,1,2,14) 179.5411 -DE/DX = 0.0002 ! ! D5 D(2,1,11,12) 0.1876 -DE/DX = -0.0001 ! ! D6 D(2,1,11,20) 179.898 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) -179.6793 -DE/DX = -0.0001 ! ! D8 D(21,1,11,20) 0.0311 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 96.0001 -DE/DX = 0.0011 ! ! D10 D(1,2,3,7) -81.8769 -DE/DX = 0.0006 ! ! D11 D(14,2,3,4) -83.2935 -DE/DX = 0.0007 ! ! D12 D(14,2,3,7) 98.8295 -DE/DX = 0.0002 ! ! D13 D(1,2,14,13) 0.2447 -DE/DX = -0.0002 ! ! D14 D(1,2,14,15) -179.8506 -DE/DX = -0.0002 ! ! D15 D(3,2,14,13) 179.5495 -DE/DX = 0.0002 ! ! D16 D(3,2,14,15) -0.5459 -DE/DX = 0.0002 ! ! D17 D(2,3,4,5) -178.6513 -DE/DX = -0.0002 ! ! D18 D(2,3,4,10) 1.1052 -DE/DX = -0.0002 ! ! D19 D(7,3,4,5) -0.4014 -DE/DX = 0.0002 ! ! D20 D(7,3,4,10) 179.3551 -DE/DX = 0.0002 ! ! D21 D(2,3,7,6) 178.6568 -DE/DX = 0.0002 ! ! D22 D(2,3,7,8) -1.7452 -DE/DX = 0.0003 ! ! D23 D(4,3,7,6) 0.414 -DE/DX = -0.0002 ! ! D24 D(4,3,7,8) 180.012 -DE/DX = -0.0002 ! ! D25 D(3,4,5,6) 0.2339 -DE/DX = -0.0001 ! ! D26 D(10,4,5,6) -179.5683 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.0469 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.8104 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) -0.288 -DE/DX = 0.0001 ! ! D30 D(5,6,7,8) -179.8841 -DE/DX = 0.0001 ! ! D31 D(9,6,7,3) 179.5341 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.062 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.0378 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) 179.9272 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.6791 -DE/DX = -0.0001 ! ! D36 D(20,11,12,17) 0.2103 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -0.1169 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.8703 -DE/DX = 0.0001 ! ! D39 D(17,12,13,14) 179.9936 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.0192 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) -179.8711 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.1355 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.0217 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.9718 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.0277 -DE/DX = 0.0001 ! ! D46 D(12,13,14,15) -179.9319 -DE/DX = 0.0001 ! ! D47 D(16,13,14,2) 179.9853 -DE/DX = 0.0001 ! ! D48 D(16,13,14,15) 0.0812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03019956 RMS(Int)= 0.01560331 Iteration 2 RMS(Cart)= 0.00160336 RMS(Int)= 0.01558573 Iteration 3 RMS(Cart)= 0.00001532 RMS(Int)= 0.01558573 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.01558573 Iteration 1 RMS(Cart)= 0.01826696 RMS(Int)= 0.00897706 Iteration 2 RMS(Cart)= 0.01054142 RMS(Int)= 0.01001300 Iteration 3 RMS(Cart)= 0.00607648 RMS(Int)= 0.01137778 Iteration 4 RMS(Cart)= 0.00350090 RMS(Int)= 0.01233656 Iteration 5 RMS(Cart)= 0.00201650 RMS(Int)= 0.01293247 Iteration 6 RMS(Cart)= 0.00116133 RMS(Int)= 0.01328801 Iteration 7 RMS(Cart)= 0.00066877 RMS(Int)= 0.01349649 Iteration 8 RMS(Cart)= 0.00038511 RMS(Int)= 0.01361772 Iteration 9 RMS(Cart)= 0.00022176 RMS(Int)= 0.01368791 Iteration 10 RMS(Cart)= 0.00012769 RMS(Int)= 0.01372844 Iteration 11 RMS(Cart)= 0.00007353 RMS(Int)= 0.01375183 Iteration 12 RMS(Cart)= 0.00004234 RMS(Int)= 0.01376531 Iteration 13 RMS(Cart)= 0.00002438 RMS(Int)= 0.01377307 Iteration 14 RMS(Cart)= 0.00001404 RMS(Int)= 0.01377754 Iteration 15 RMS(Cart)= 0.00000808 RMS(Int)= 0.01378012 Iteration 16 RMS(Cart)= 0.00000465 RMS(Int)= 0.01378160 Iteration 17 RMS(Cart)= 0.00000268 RMS(Int)= 0.01378246 Iteration 18 RMS(Cart)= 0.00000154 RMS(Int)= 0.01378295 Iteration 19 RMS(Cart)= 0.00000089 RMS(Int)= 0.01378323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161450 -0.370762 0.217755 2 6 0 0.064327 0.362451 1.394948 3 6 0 1.299793 0.150234 2.188076 4 6 0 2.362974 1.000106 2.299649 5 8 0 3.307707 0.486199 3.134208 6 6 0 2.830837 -0.709402 3.583517 7 6 0 1.604422 -0.962500 3.053731 8 1 0 0.978298 -1.823572 3.243138 9 1 0 3.469531 -1.239431 4.273474 10 1 0 2.588180 1.962110 1.863814 11 6 0 -1.335062 -0.209547 -0.512559 12 6 0 -2.294668 0.686447 -0.045838 13 6 0 -2.113667 1.415386 1.127341 14 6 0 -0.934568 1.240505 1.846445 15 1 0 -0.779535 1.791570 2.768941 16 1 0 -2.888297 2.095626 1.459262 17 7 0 -3.538551 0.863409 -0.811888 18 8 0 -4.369830 1.660178 -0.376740 19 8 0 -3.674293 0.204057 -1.842536 20 1 0 -1.517623 -0.760356 -1.427136 21 1 0 0.596106 -1.067607 -0.127792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405119 0.000000 3 C 2.507754 1.483396 0.000000 4 C 3.547714 2.551248 1.365681 0.000000 5 O 4.612498 3.682371 2.244941 1.361290 0.000000 6 C 4.516284 3.686772 2.242840 2.188523 1.363359 7 C 3.392819 2.622775 1.442337 2.235142 2.237496 8 H 3.544379 3.004970 2.261067 3.283391 3.282233 9 H 5.512483 4.737864 3.314788 3.183705 2.074106 10 H 3.963870 3.024661 2.246771 1.079871 2.076038 11 C 1.391659 2.433939 3.790163 4.800755 5.944602 12 C 2.395368 2.783109 4.265916 5.224301 6.445107 13 C 2.798003 2.433915 3.791764 4.646189 5.855100 14 C 2.417958 1.404499 2.509535 3.337209 4.497133 15 H 3.400920 2.154609 2.712009 3.274448 4.306154 16 H 3.880735 3.424328 4.675021 5.429757 6.617112 17 N 3.740074 4.254623 5.737418 6.672956 7.911082 18 O 4.710478 4.948204 6.403346 7.275260 8.523471 19 O 4.112819 4.948098 6.402363 7.364780 8.578806 20 H 2.167176 3.424532 4.672982 5.661023 6.756003 21 H 1.085766 2.155596 2.709531 3.645508 4.517493 6 7 8 9 10 6 C 0.000000 7 C 1.359715 0.000000 8 H 2.188409 1.081365 0.000000 9 H 1.079306 2.245684 2.758452 0.000000 10 H 3.186415 3.307117 4.338852 4.102817 0.000000 11 C 5.863652 4.682514 4.697018 6.859366 5.074946 12 C 6.433616 5.246833 5.275402 7.455968 5.395951 13 C 5.915712 4.815548 4.952543 6.936736 4.790476 14 C 4.582339 3.571728 3.872773 5.606839 3.595937 15 H 4.466899 3.653664 4.047727 5.431864 3.491395 16 H 6.714845 5.663832 5.787304 7.711315 5.493022 17 N 7.896989 6.687834 6.638149 8.910447 6.775202 18 O 8.552670 7.371449 7.337745 9.564926 7.316088 19 O 8.520163 7.293772 7.184842 9.514382 7.486411 20 H 6.634632 5.464997 5.401065 7.589346 5.924508 21 H 4.346971 3.339138 3.475734 5.259016 4.136912 11 12 13 14 15 11 C 0.000000 12 C 1.393369 0.000000 13 C 2.436371 1.393005 0.000000 14 C 2.797847 2.395326 1.392109 0.000000 15 H 3.883468 3.382293 2.148551 1.085683 0.000000 16 H 3.407997 2.145579 1.083028 2.167534 2.500917 17 N 2.469047 1.471528 2.468924 3.740276 4.614758 18 O 3.567090 2.316020 2.722583 4.113357 4.775227 19 O 2.722481 2.316072 3.566938 4.710509 5.671467 20 H 1.083130 2.145931 3.408002 3.880686 4.966303 21 H 2.147958 3.382306 3.883746 3.401169 4.296318 16 17 18 19 20 16 H 0.000000 17 N 2.664454 0.000000 18 O 2.399054 1.230943 0.000000 19 O 3.885575 1.231018 2.180050 0.000000 20 H 4.285636 2.664450 3.885538 2.398724 0.000000 21 H 4.966473 4.614347 5.671270 4.774283 2.500109 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7900801 0.2924423 0.2788447 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9142622480 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.003822 -0.006732 0.011207 Rot= 0.999998 0.001946 -0.000333 -0.000204 Ang= 0.23 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) = -665.577151471 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292914 0.000423101 -0.000318897 2 6 -0.001689672 -0.004695949 0.002273582 3 6 -0.001496611 0.004045838 0.002368372 4 6 0.000281634 -0.000393785 -0.000476433 5 8 -0.000322484 0.000067876 0.000197343 6 6 -0.000738672 0.000730855 0.000858157 7 6 0.001435649 -0.001790081 -0.002696468 8 1 0.000361115 -0.000130045 -0.000483042 9 1 -0.000014766 -0.000007257 -0.000033423 10 1 0.000254568 -0.000619408 -0.000464574 11 6 0.000227509 -0.000276265 0.000039074 12 6 -0.000192045 0.000091736 -0.000114967 13 6 0.000202326 0.000080245 -0.000036871 14 6 0.001213636 0.002341635 -0.001123355 15 1 0.000032246 0.000019698 -0.000057873 16 1 -0.000024792 -0.000094748 0.000088669 17 7 0.000049993 -0.000057582 0.000019719 18 8 0.000020604 -0.000015045 -0.000031941 19 8 0.000006335 0.000073431 0.000088662 20 1 0.000000410 0.000013688 0.000101725 21 1 0.000100101 0.000192063 -0.000197460 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695949 RMS 0.001121671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002392314 RMS 0.000444488 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 10 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00403 0.00677 0.01443 0.01577 0.01735 Eigenvalues --- 0.01783 0.01831 0.02003 0.02094 0.02211 Eigenvalues --- 0.02307 0.02368 0.02679 0.02690 0.05030 Eigenvalues --- 0.05226 0.10831 0.11181 0.14468 0.15147 Eigenvalues --- 0.15586 0.15932 0.16027 0.16047 0.19633 Eigenvalues --- 0.20936 0.22106 0.22612 0.23112 0.24617 Eigenvalues --- 0.25114 0.28505 0.30671 0.32265 0.35234 Eigenvalues --- 0.35306 0.35531 0.35632 0.35973 0.36122 Eigenvalues --- 0.36250 0.36522 0.38819 0.39896 0.40485 Eigenvalues --- 0.42064 0.43834 0.44705 0.46243 0.46638 Eigenvalues --- 0.49516 0.50925 0.52365 0.54054 0.87076 Eigenvalues --- 0.908831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31979851D-03 EMin= 4.02599630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07713352 RMS(Int)= 0.00289681 Iteration 2 RMS(Cart)= 0.00639262 RMS(Int)= 0.00041558 Iteration 3 RMS(Cart)= 0.00003078 RMS(Int)= 0.00041526 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041526 Iteration 1 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65529 -0.00009 0.00000 0.00009 0.00022 2.65551 R2 2.62985 -0.00021 0.00000 -0.00119 -0.00119 2.62866 R3 2.05180 0.00001 0.00000 0.00005 0.00005 2.05185 R4 2.80321 -0.00086 0.00000 -0.00342 -0.00342 2.79979 R5 2.65412 0.00001 0.00000 -0.00086 -0.00072 2.65340 R6 2.58076 -0.00036 0.00000 -0.00120 -0.00095 2.57982 R7 2.72562 -0.00016 0.00000 -0.00027 -0.00002 2.72560 R8 2.57247 -0.00017 0.00000 -0.00105 -0.00113 2.57133 R9 2.04066 -0.00031 0.00000 -0.00074 -0.00074 2.03992 R10 2.57637 -0.00015 0.00000 0.00071 0.00040 2.57677 R11 2.56949 -0.00027 0.00000 -0.00080 -0.00092 2.56857 R12 2.03959 -0.00003 0.00000 -0.00015 -0.00015 2.03944 R13 2.04348 -0.00019 0.00000 -0.00054 -0.00054 2.04294 R14 2.63309 0.00021 0.00000 0.00101 0.00087 2.63396 R15 2.04682 -0.00009 0.00000 -0.00023 -0.00023 2.04659 R16 2.63240 0.00012 0.00000 -0.00059 -0.00072 2.63168 R17 2.78078 -0.00010 0.00000 0.00032 0.00032 2.78110 R18 2.63070 -0.00014 0.00000 0.00061 0.00062 2.63132 R19 2.04663 -0.00001 0.00000 -0.00005 -0.00005 2.04657 R20 2.05164 -0.00003 0.00000 -0.00019 -0.00019 2.05146 R21 2.32614 -0.00004 0.00000 -0.00040 -0.00040 2.32575 R22 2.32629 -0.00011 0.00000 -0.00042 -0.00042 2.32587 A1 2.11147 -0.00011 0.00000 -0.00103 -0.00082 2.11065 A2 2.08222 0.00011 0.00000 0.00090 0.00079 2.08301 A3 2.08948 0.00000 0.00000 0.00016 0.00005 2.08952 A4 2.10263 -0.00002 0.00000 -0.00013 -0.00167 2.10096 A5 2.07289 0.00031 0.00000 0.00249 0.00149 2.07439 A6 2.10587 -0.00023 0.00000 0.00306 0.00151 2.10738 A7 2.21810 0.00037 0.00000 0.00083 -0.00136 2.21674 A8 2.22329 -0.00041 0.00000 0.00306 0.00086 2.22415 A9 1.84070 0.00009 0.00000 0.00106 -0.00015 1.84055 A10 1.93417 -0.00002 0.00000 -0.00019 0.00015 1.93432 A11 2.32370 -0.00001 0.00000 -0.00056 -0.00073 2.32297 A12 2.02529 0.00002 0.00000 0.00073 0.00055 2.02585 A13 1.86540 -0.00001 0.00000 0.00080 0.00054 1.86594 A14 1.92870 0.00002 0.00000 -0.00063 -0.00086 1.92784 A15 2.02011 0.00001 0.00000 -0.00050 -0.00044 2.01967 A16 2.33424 -0.00002 0.00000 0.00137 0.00143 2.33567 A17 1.85536 -0.00004 0.00000 0.00035 0.00060 1.85597 A18 2.21074 0.00002 0.00000 -0.00009 -0.00030 2.21044 A19 2.21708 0.00002 0.00000 -0.00030 -0.00050 2.21658 A20 2.07088 -0.00003 0.00000 0.00047 0.00041 2.07129 A21 2.12509 0.00001 0.00000 -0.00087 -0.00086 2.12423 A22 2.08721 0.00002 0.00000 0.00040 0.00041 2.08762 A23 2.12835 0.00002 0.00000 0.00004 -0.00014 2.12820 A24 2.07729 0.00002 0.00000 -0.00059 -0.00051 2.07677 A25 2.07754 -0.00004 0.00000 0.00058 0.00066 2.07820 A26 2.07072 0.00002 0.00000 0.00039 0.00035 2.07107 A27 2.08730 0.00002 0.00000 0.00089 0.00090 2.08820 A28 2.12515 -0.00005 0.00000 -0.00126 -0.00125 2.12390 A29 2.11165 -0.00020 0.00000 -0.00119 -0.00097 2.11068 A30 2.08163 0.00009 0.00000 0.00055 0.00042 2.08206 A31 2.08990 0.00011 0.00000 0.00067 0.00054 2.09043 A32 2.05405 0.00001 0.00000 0.00035 0.00035 2.05440 A33 2.05403 0.00001 0.00000 -0.00031 -0.00031 2.05372 A34 2.17511 -0.00002 0.00000 -0.00004 -0.00004 2.17507 D1 3.10728 0.00055 0.00000 0.05162 0.05154 -3.12436 D2 0.02960 -0.00066 0.00000 -0.04488 -0.04489 -0.01529 D3 -0.04156 0.00057 0.00000 0.05595 0.05588 0.01432 D4 -3.11924 -0.00064 0.00000 -0.04055 -0.04055 3.12340 D5 -0.01192 0.00031 0.00000 0.02206 0.02203 0.01011 D6 3.13011 0.00020 0.00000 0.01176 0.01175 -3.14132 D7 3.13696 0.00028 0.00000 0.01771 0.01767 -3.12856 D8 -0.00420 0.00017 0.00000 0.00741 0.00739 0.00319 D9 1.88495 -0.00014 0.00000 0.00000 0.00001 1.88496 D10 -1.31432 0.00114 0.00000 0.13059 0.13059 -1.18374 D11 -1.32177 0.00111 0.00000 0.09831 0.09828 -1.22350 D12 1.76213 0.00239 0.00000 0.22890 0.22886 1.99099 D13 -0.03114 0.00063 0.00000 0.04160 0.04162 0.01049 D14 3.11386 0.00052 0.00000 0.03189 0.03194 -3.13738 D15 -3.10869 -0.00059 0.00000 -0.05496 -0.05506 3.11944 D16 0.03631 -0.00070 0.00000 -0.06467 -0.06474 -0.02843 D17 3.12073 -0.00014 0.00000 0.06604 0.06594 -3.09651 D18 -0.02709 0.00012 0.00000 0.06157 0.06150 0.03441 D19 0.02669 -0.00118 0.00000 -0.04166 -0.04164 -0.01496 D20 -3.12114 -0.00092 0.00000 -0.04613 -0.04608 3.11596 D21 -3.12061 0.00024 0.00000 -0.06484 -0.06490 3.09768 D22 0.01842 -0.00024 0.00000 -0.08267 -0.08271 -0.06429 D23 -0.02675 0.00132 0.00000 0.04321 0.04322 0.01646 D24 3.11228 0.00083 0.00000 0.02537 0.02540 3.13768 D25 -0.01632 0.00059 0.00000 0.02402 0.02401 0.00769 D26 3.13033 0.00038 0.00000 0.02766 0.02763 -3.12523 D27 -0.00183 0.00030 0.00000 0.00529 0.00529 0.00347 D28 -3.12846 -0.00025 0.00000 -0.00880 -0.00878 -3.13724 D29 0.01787 -0.00101 0.00000 -0.03032 -0.03031 -0.01244 D30 -3.12115 -0.00053 0.00000 -0.01241 -0.01242 -3.13357 D31 3.14081 -0.00033 0.00000 -0.01279 -0.01277 3.12804 D32 0.00179 0.00016 0.00000 0.00513 0.00513 0.00692 D33 -0.00496 0.00009 0.00000 0.00500 0.00500 0.00003 D34 3.14139 -0.00002 0.00000 -0.00282 -0.00282 3.13858 D35 3.13621 0.00020 0.00000 0.01507 0.01505 -3.13193 D36 -0.00063 0.00009 0.00000 0.00725 0.00724 0.00661 D37 0.00348 -0.00012 0.00000 -0.00819 -0.00817 -0.00469 D38 -3.13292 -0.00013 0.00000 -0.01023 -0.01022 3.14005 D39 3.14031 -0.00001 0.00000 -0.00037 -0.00036 3.13995 D40 0.00392 -0.00002 0.00000 -0.00241 -0.00241 0.00151 D41 3.14055 0.00007 0.00000 0.00566 0.00565 -3.13698 D42 -0.00092 0.00004 0.00000 0.00573 0.00573 0.00481 D43 0.00358 -0.00004 0.00000 -0.00193 -0.00193 0.00165 D44 -3.13789 -0.00007 0.00000 -0.00186 -0.00186 -3.13975 D45 0.01492 -0.00025 0.00000 -0.01563 -0.01563 -0.00071 D46 -3.13010 -0.00014 0.00000 -0.00588 -0.00590 -3.13599 D47 -3.13199 -0.00024 0.00000 -0.01354 -0.01352 3.13767 D48 0.00618 -0.00013 0.00000 -0.00378 -0.00379 0.00239 Item Value Threshold Converged? Maximum Force 0.002418 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.247345 0.001800 NO RMS Displacement 0.082340 0.001200 NO Predicted change in Energy=-7.452335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196984 -0.415818 0.296072 2 6 0 0.011917 0.330830 1.468066 3 6 0 1.253433 0.154806 2.257210 4 6 0 2.293820 1.032830 2.359119 5 8 0 3.291114 0.514376 3.125991 6 6 0 2.886058 -0.727584 3.516871 7 6 0 1.656222 -1.007503 3.010268 8 1 0 1.082269 -1.911716 3.157601 9 1 0 3.577800 -1.270449 4.142585 10 1 0 2.469835 2.017976 1.954423 11 6 0 -1.349000 -0.245116 -0.464635 12 6 0 -2.292179 0.693101 -0.048791 13 6 0 -2.112468 1.458801 1.100476 14 6 0 -0.956421 1.271639 1.853739 15 1 0 -0.800409 1.855161 2.755767 16 1 0 -2.868909 2.178343 1.388479 17 7 0 -3.511762 0.882082 -0.850537 18 8 0 -4.326273 1.720064 -0.464453 19 8 0 -3.645070 0.190515 -1.859907 20 1 0 -1.522989 -0.813890 -1.369695 21 1 0 0.554629 -1.133347 -0.018838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405237 0.000000 3 C 2.505071 1.481585 0.000000 4 C 3.543846 2.548306 1.365180 0.000000 5 O 4.586995 3.679068 2.244151 1.360692 0.000000 6 C 4.469440 3.684906 2.242950 2.188651 1.363570 7 C 3.339360 2.621691 1.442324 2.234610 2.236600 8 H 3.473117 3.004862 2.260644 3.282648 3.281146 9 H 5.456652 4.736314 3.314917 3.183465 2.073946 10 H 3.973084 3.020657 2.245599 1.079478 2.075544 11 C 1.391027 2.432929 3.786956 4.782978 5.916087 12 C 2.395512 2.782257 4.263656 5.190841 6.425289 13 C 2.798275 2.433198 3.790479 4.602283 5.847508 14 C 2.418798 1.404117 2.508697 3.297955 4.498180 15 H 3.401700 2.154445 2.712570 3.226115 4.321496 16 H 3.881006 3.423273 4.673660 5.376627 6.613139 17 N 3.739921 4.253952 5.735338 6.635465 7.888416 18 O 4.710777 4.948181 6.402390 7.229833 8.507030 19 O 4.111591 4.946579 6.399004 7.333491 8.548375 20 H 2.165994 3.423333 4.669189 5.646455 6.719454 21 H 1.085790 2.156209 2.707039 3.656745 4.482554 6 7 8 9 10 6 C 0.000000 7 C 1.359227 0.000000 8 H 2.187441 1.081078 0.000000 9 H 1.079225 2.245828 2.758458 0.000000 10 H 3.186312 3.306100 4.337678 4.102362 0.000000 11 C 5.832743 4.656989 4.670034 6.822840 5.055386 12 C 6.445652 5.276341 5.334128 7.475280 5.333379 13 C 5.966952 4.892135 5.079222 7.005882 4.694615 14 C 4.639779 3.654854 3.998758 5.679806 3.508046 15 H 4.565073 3.780827 4.230285 5.555305 3.370929 16 H 6.789264 5.766856 5.955685 7.812766 5.371052 17 N 7.911851 6.721935 6.706385 8.934570 6.703548 18 O 8.594164 7.436636 7.453954 9.625089 7.219889 19 O 8.509306 7.297777 7.207114 9.504429 7.435105 20 H 6.582224 5.415621 5.337508 7.524076 5.917082 21 H 4.254579 3.225652 3.312707 5.145464 4.182416 11 12 13 14 15 11 C 0.000000 12 C 1.393831 0.000000 13 C 2.436348 1.392625 0.000000 14 C 2.798129 2.395532 1.392437 0.000000 15 H 3.883698 3.382500 2.149090 1.085583 0.000000 16 H 3.408417 2.145764 1.083000 2.167069 2.500523 17 N 2.469217 1.471697 2.469226 3.740940 4.615598 18 O 3.567364 2.316240 2.723636 4.114730 4.777006 19 O 2.721855 2.315826 3.566691 4.710502 5.671648 20 H 1.083009 2.146501 3.407984 3.880845 4.966427 21 H 2.147439 3.382474 3.884007 3.402026 4.297179 16 17 18 19 20 16 H 0.000000 17 N 2.665848 0.000000 18 O 2.401518 1.230733 0.000000 19 O 3.886631 1.230798 2.179644 0.000000 20 H 4.286314 2.664783 3.885716 2.398409 0.000000 21 H 4.966734 4.614024 5.671308 4.772800 2.498672 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7882327 0.2935966 0.2783301 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.1890780566 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.003117 -0.008764 0.007699 Rot= 0.999991 0.002688 0.002125 0.002312 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.577884692 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001226199 -0.001973513 0.001189316 2 6 0.001908713 0.002729370 -0.000245403 3 6 0.000090199 -0.002708488 -0.002917170 4 6 -0.000819562 0.001621968 0.002354444 5 8 0.000143783 0.000060659 -0.000010486 6 6 0.000071379 0.000114004 -0.000353953 7 6 -0.000034533 -0.000162203 -0.000013060 8 1 -0.000008133 -0.000052782 -0.000003183 9 1 -0.000065184 -0.000008376 0.000083017 10 1 0.000021852 -0.000031820 -0.000019407 11 6 0.000276176 -0.000072139 0.000004140 12 6 -0.000404014 -0.000044009 -0.000407960 13 6 0.000287348 0.000174954 0.000418973 14 6 -0.000279667 0.000400532 -0.000316564 15 1 -0.000055304 -0.000071459 0.000084126 16 1 -0.000061770 -0.000004938 -0.000082677 17 7 0.000454133 -0.000114151 0.000346230 18 8 -0.000167439 0.000236396 0.000135467 19 8 -0.000055498 -0.000146613 -0.000258208 20 1 -0.000056466 0.000066853 -0.000012028 21 1 -0.000019815 -0.000014245 0.000024386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917170 RMS 0.000840305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414479 RMS 0.000390790 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 10 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.33D-04 DEPred=-7.45D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 1.8300D+00 1.0768D+00 Trust test= 9.84D-01 RLast= 3.59D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.00693 0.01441 0.01552 0.01728 Eigenvalues --- 0.01782 0.01830 0.02025 0.02093 0.02218 Eigenvalues --- 0.02308 0.02374 0.02679 0.02690 0.05071 Eigenvalues --- 0.05229 0.10802 0.11181 0.14478 0.15141 Eigenvalues --- 0.15588 0.15932 0.16027 0.16048 0.19622 Eigenvalues --- 0.20969 0.22114 0.22609 0.23141 0.24611 Eigenvalues --- 0.25114 0.28504 0.30677 0.32270 0.35204 Eigenvalues --- 0.35301 0.35526 0.35629 0.35970 0.36118 Eigenvalues --- 0.36242 0.36529 0.38821 0.39872 0.40493 Eigenvalues --- 0.42067 0.43849 0.44708 0.46254 0.46639 Eigenvalues --- 0.49524 0.50922 0.52364 0.54094 0.87098 Eigenvalues --- 0.908831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37120602D-05 EMin= 4.02630708D-03 Quartic linear search produced a step of 0.10802. Iteration 1 RMS(Cart)= 0.01342309 RMS(Int)= 0.00007799 Iteration 2 RMS(Cart)= 0.00010314 RMS(Int)= 0.00005401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005401 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65551 0.00021 0.00002 0.00067 0.00071 2.65623 R2 2.62866 -0.00001 -0.00013 -0.00001 -0.00014 2.62852 R3 2.05185 -0.00001 0.00000 -0.00006 -0.00006 2.05179 R4 2.79979 -0.00083 -0.00037 -0.00237 -0.00273 2.79706 R5 2.65340 0.00030 -0.00008 0.00084 0.00078 2.65417 R6 2.57982 0.00059 -0.00010 0.00156 0.00149 2.58131 R7 2.72560 -0.00003 -0.00000 0.00009 0.00012 2.72571 R8 2.57133 -0.00005 -0.00012 -0.00017 -0.00031 2.57103 R9 2.03992 -0.00002 -0.00008 0.00004 -0.00004 2.03988 R10 2.57677 0.00007 0.00004 0.00005 0.00005 2.57682 R11 2.56857 0.00009 -0.00010 0.00017 0.00005 2.56862 R12 2.03944 0.00001 -0.00002 0.00005 0.00003 2.03947 R13 2.04294 0.00005 -0.00006 0.00021 0.00015 2.04309 R14 2.63396 0.00016 0.00009 0.00040 0.00048 2.63444 R15 2.04659 -0.00002 -0.00002 -0.00001 -0.00004 2.04655 R16 2.63168 0.00021 -0.00008 0.00041 0.00032 2.63200 R17 2.78110 -0.00032 0.00003 -0.00142 -0.00138 2.77972 R18 2.63132 -0.00028 0.00007 -0.00071 -0.00065 2.63068 R19 2.04657 0.00002 -0.00001 0.00006 0.00006 2.04663 R20 2.05146 0.00002 -0.00002 0.00004 0.00002 2.05148 R21 2.32575 0.00031 -0.00004 0.00050 0.00045 2.32620 R22 2.32587 0.00030 -0.00004 0.00051 0.00047 2.32634 A1 2.11065 -0.00005 -0.00009 0.00001 -0.00005 2.11060 A2 2.08301 0.00002 0.00009 -0.00005 0.00002 2.08303 A3 2.08952 0.00003 0.00001 0.00004 0.00003 2.08955 A4 2.10096 0.00013 -0.00018 0.00032 -0.00005 2.10090 A5 2.07439 -0.00002 0.00016 -0.00061 -0.00057 2.07381 A6 2.10738 -0.00009 0.00016 0.00027 0.00024 2.10762 A7 2.21674 -0.00007 -0.00015 -0.00131 -0.00175 2.21499 A8 2.22415 0.00012 0.00009 0.00116 0.00096 2.22511 A9 1.84055 0.00000 -0.00002 -0.00015 -0.00032 1.84023 A10 1.93432 -0.00003 0.00002 0.00004 0.00011 1.93443 A11 2.32297 0.00002 -0.00008 -0.00014 -0.00025 2.32273 A12 2.02585 0.00001 0.00006 0.00009 0.00013 2.02597 A13 1.86594 -0.00009 0.00006 -0.00028 -0.00025 1.86569 A14 1.92784 0.00024 -0.00009 0.00070 0.00058 1.92842 A15 2.01967 -0.00007 -0.00005 0.00009 0.00005 2.01972 A16 2.33567 -0.00017 0.00015 -0.00080 -0.00064 2.33503 A17 1.85597 -0.00011 0.00007 -0.00027 -0.00016 1.85580 A18 2.21044 0.00007 -0.00003 0.00088 0.00082 2.21126 A19 2.21658 0.00004 -0.00005 -0.00057 -0.00066 2.21592 A20 2.07129 0.00002 0.00004 0.00033 0.00037 2.07166 A21 2.12423 0.00008 -0.00009 0.00048 0.00039 2.12462 A22 2.08762 -0.00009 0.00004 -0.00081 -0.00076 2.08686 A23 2.12820 0.00001 -0.00002 -0.00030 -0.00033 2.12787 A24 2.07677 0.00017 -0.00006 0.00079 0.00074 2.07752 A25 2.07820 -0.00019 0.00007 -0.00049 -0.00041 2.07780 A26 2.07107 0.00000 0.00004 0.00002 0.00006 2.07113 A27 2.08820 -0.00010 0.00010 -0.00058 -0.00048 2.08773 A28 2.12390 0.00010 -0.00013 0.00056 0.00042 2.12433 A29 2.11068 0.00004 -0.00010 0.00058 0.00051 2.11119 A30 2.08206 -0.00002 0.00005 -0.00012 -0.00009 2.08197 A31 2.09043 -0.00002 0.00006 -0.00047 -0.00043 2.09000 A32 2.05440 -0.00011 0.00004 -0.00041 -0.00037 2.05402 A33 2.05372 0.00009 -0.00003 0.00043 0.00039 2.05412 A34 2.17507 0.00002 -0.00000 -0.00001 -0.00002 2.17505 D1 -3.12436 -0.00034 0.00557 0.00418 0.00974 -3.11462 D2 -0.01529 0.00042 -0.00485 0.00318 -0.00167 -0.01696 D3 0.01432 -0.00043 0.00604 0.00324 0.00927 0.02359 D4 3.12340 0.00033 -0.00438 0.00224 -0.00214 3.12126 D5 0.01011 -0.00020 0.00238 -0.00207 0.00030 0.01041 D6 -3.14132 -0.00014 0.00127 -0.00191 -0.00065 3.14122 D7 -3.12856 -0.00011 0.00191 -0.00113 0.00077 -3.12779 D8 0.00319 -0.00005 0.00080 -0.00097 -0.00018 0.00301 D9 1.88496 0.00241 0.00000 0.00000 -0.00000 1.88496 D10 -1.18374 0.00145 0.01411 0.00618 0.02027 -1.16346 D11 -1.22350 0.00163 0.01062 0.00103 0.01164 -1.21185 D12 1.99099 0.00066 0.02472 0.00721 0.03192 2.02291 D13 0.01049 -0.00040 0.00450 -0.00212 0.00238 0.01287 D14 -3.13738 -0.00038 0.00345 -0.00382 -0.00036 -3.13774 D15 3.11944 0.00037 -0.00595 -0.00312 -0.00908 3.11036 D16 -0.02843 0.00039 -0.00699 -0.00482 -0.01182 -0.04025 D17 -3.09651 -0.00039 0.00712 0.00699 0.01409 -3.08242 D18 0.03441 -0.00049 0.00664 0.00557 0.01220 0.04661 D19 -0.01496 0.00041 -0.00450 0.00196 -0.00253 -0.01749 D20 3.11596 0.00031 -0.00498 0.00055 -0.00442 3.11154 D21 3.09768 0.00037 -0.00701 -0.00786 -0.01489 3.08278 D22 -0.06429 0.00048 -0.00893 -0.00605 -0.01500 -0.07929 D23 0.01646 -0.00043 0.00467 -0.00269 0.00198 0.01844 D24 3.13768 -0.00032 0.00274 -0.00088 0.00187 3.13955 D25 0.00769 -0.00024 0.00259 -0.00049 0.00210 0.00979 D26 -3.12523 -0.00016 0.00298 0.00066 0.00364 -3.12159 D27 0.00347 -0.00005 0.00057 -0.00133 -0.00075 0.00271 D28 -3.13724 0.00015 -0.00095 0.00309 0.00214 -3.13510 D29 -0.01244 0.00030 -0.00327 0.00250 -0.00078 -0.01322 D30 -3.13357 0.00019 -0.00134 0.00066 -0.00069 -3.13426 D31 3.12804 0.00005 -0.00138 -0.00302 -0.00439 3.12365 D32 0.00692 -0.00006 0.00055 -0.00486 -0.00431 0.00261 D33 0.00003 -0.00005 0.00054 -0.00013 0.00042 0.00045 D34 3.13858 0.00003 -0.00030 0.00025 -0.00005 3.13852 D35 -3.13193 -0.00011 0.00163 -0.00029 0.00134 -3.13059 D36 0.00661 -0.00003 0.00078 0.00009 0.00087 0.00748 D37 -0.00469 0.00006 -0.00088 0.00116 0.00027 -0.00442 D38 3.14005 0.00012 -0.00110 0.00050 -0.00061 3.13944 D39 3.13995 -0.00001 -0.00004 0.00078 0.00074 3.14069 D40 0.00151 0.00004 -0.00026 0.00012 -0.00014 0.00137 D41 -3.13698 -0.00002 0.00061 -0.00020 0.00042 -3.13657 D42 0.00481 -0.00005 0.00062 -0.00041 0.00021 0.00502 D43 0.00165 0.00005 -0.00021 0.00017 -0.00004 0.00161 D44 -3.13975 0.00003 -0.00020 -0.00005 -0.00025 -3.13999 D45 -0.00071 0.00016 -0.00169 -0.00001 -0.00170 -0.00240 D46 -3.13599 0.00014 -0.00064 0.00170 0.00106 -3.13493 D47 3.13767 0.00010 -0.00146 0.00066 -0.00080 3.13687 D48 0.00239 0.00008 -0.00041 0.00237 0.00196 0.00434 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.045368 0.001800 NO RMS Displacement 0.013448 0.001200 NO Predicted change in Energy=-1.438439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203210 -0.424730 0.309761 2 6 0 0.003862 0.325278 1.480385 3 6 0 1.244848 0.154630 2.268829 4 6 0 2.282242 1.037814 2.367169 5 8 0 3.289865 0.518874 3.119788 6 6 0 2.896190 -0.729252 3.502669 7 6 0 1.663084 -1.012535 3.005906 8 1 0 1.097280 -1.922411 3.150445 9 1 0 3.596163 -1.272812 4.118577 10 1 0 2.449425 2.026359 1.967098 11 6 0 -1.350474 -0.250708 -0.457211 12 6 0 -2.290993 0.694300 -0.049952 13 6 0 -2.112513 1.463913 1.097094 14 6 0 -0.961136 1.274091 1.856189 15 1 0 -0.807129 1.860092 2.756969 16 1 0 -2.866468 2.188945 1.377868 17 7 0 -3.505120 0.887159 -0.857691 18 8 0 -4.316321 1.731732 -0.478293 19 8 0 -3.638203 0.192582 -1.865324 20 1 0 -1.523093 -0.821204 -1.361425 21 1 0 0.546332 -1.147017 0.000960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405614 0.000000 3 C 2.504092 1.480138 0.000000 4 C 3.542517 2.546587 1.365969 0.000000 5 O 4.581289 3.677355 2.244750 1.360530 0.000000 6 C 4.460233 3.683372 2.242887 2.188336 1.363596 7 C 3.331331 2.621063 1.442386 2.235010 2.237095 8 H 3.464651 3.006121 2.261222 3.283381 3.281500 9 H 5.446243 4.734825 3.314792 3.183208 2.074014 10 H 3.973798 3.018500 2.246201 1.079458 2.075463 11 C 1.390951 2.433160 3.785669 4.778497 5.909309 12 C 2.395926 2.782889 4.262647 5.184106 6.420593 13 C 2.798625 2.433608 3.789335 4.594401 5.845519 14 C 2.419067 1.404528 2.507953 3.291873 4.498672 15 H 3.402051 2.154768 2.712469 3.220605 4.326184 16 H 3.881377 3.423822 4.672811 5.367777 6.612402 17 N 3.739867 4.253853 5.733578 6.626913 7.882119 18 O 4.710525 4.947577 6.400041 7.219364 8.501252 19 O 4.112329 4.947324 6.398191 7.326669 8.541425 20 H 2.166136 3.423725 4.668243 5.642600 6.711307 21 H 1.085758 2.156531 2.706555 3.658663 4.475406 6 7 8 9 10 6 C 0.000000 7 C 1.359255 0.000000 8 H 2.187183 1.081157 0.000000 9 H 1.079241 2.245568 2.757476 0.000000 10 H 3.186059 3.306407 4.338363 4.102244 0.000000 11 C 5.826132 4.653503 4.669183 6.815552 5.049905 12 C 6.446277 5.280746 5.345102 7.476950 5.321131 13 C 5.973598 4.902193 5.097668 7.014842 4.678091 14 C 4.647930 3.665657 4.016193 5.689824 3.494301 15 H 4.579884 3.796828 4.253107 5.572974 3.355098 16 H 6.799918 5.780728 5.979680 7.826931 5.350920 17 N 7.912161 6.726555 6.718699 8.936271 6.688334 18 O 8.597955 7.444725 7.471786 9.631506 7.200143 19 O 8.506670 7.299646 7.214980 9.502132 7.423571 20 H 6.572513 5.409428 5.332540 7.512733 5.913423 21 H 4.237727 3.208570 3.289990 5.125628 4.190200 11 12 13 14 15 11 C 0.000000 12 C 1.394086 0.000000 13 C 2.436492 1.392794 0.000000 14 C 2.797931 2.395423 1.392094 0.000000 15 H 3.883511 3.382268 2.148528 1.085596 0.000000 16 H 3.408468 2.145648 1.083029 2.167034 2.500189 17 N 2.469337 1.470965 2.468437 3.739881 4.614274 18 O 3.567459 2.315534 2.722194 4.112968 4.774707 19 O 2.722681 2.315658 3.566501 4.710203 5.671082 20 H 1.082989 2.146248 3.407857 3.880605 4.966198 21 H 2.147362 3.382817 3.884318 3.402367 4.297691 16 17 18 19 20 16 H 0.000000 17 N 2.664628 0.000000 18 O 2.399260 1.230973 0.000000 19 O 3.885786 1.231046 2.180065 0.000000 20 H 4.285950 2.664711 3.885811 2.399034 0.000000 21 H 4.967063 4.614046 5.671180 4.773665 2.498953 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7857285 0.2939005 0.2783818 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2707367094 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001376 -0.000498 0.000113 Rot= 1.000000 0.000342 0.000345 0.000443 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.577899357 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001337257 -0.002000981 0.001481323 2 6 0.001294437 0.003644331 -0.000856849 3 6 0.001336468 -0.003076920 -0.003164847 4 6 -0.001355766 0.001365259 0.002515927 5 8 -0.000008884 -0.000017104 -0.000024077 6 6 0.000038217 0.000032696 -0.000066238 7 6 0.000072078 0.000009079 0.000068120 8 1 -0.000033136 0.000028581 -0.000017606 9 1 -0.000017858 -0.000006852 0.000026193 10 1 -0.000001321 -0.000007927 -0.000009574 11 6 0.000048937 0.000012208 0.000039003 12 6 -0.000067628 -0.000089472 -0.000184339 13 6 0.000129925 0.000124057 0.000183232 14 6 -0.000139389 0.000027790 -0.000029775 15 1 0.000031321 -0.000015410 0.000039703 16 1 -0.000020730 -0.000026374 -0.000044144 17 7 0.000149610 -0.000047980 0.000101199 18 8 -0.000093552 0.000043263 -0.000030209 19 8 -0.000022886 0.000002455 -0.000017609 20 1 -0.000016857 0.000003732 -0.000013739 21 1 0.000014270 -0.000004432 0.000004307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003644331 RMS 0.000935981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002714833 RMS 0.000410168 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 10 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.47D-05 DEPred=-1.44D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 1.8300D+00 1.6178D-01 Trust test= 1.02D+00 RLast= 5.39D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00403 0.00728 0.01433 0.01540 0.01725 Eigenvalues --- 0.01783 0.01830 0.02031 0.02092 0.02216 Eigenvalues --- 0.02310 0.02366 0.02679 0.02695 0.05062 Eigenvalues --- 0.05229 0.10814 0.11180 0.14437 0.15138 Eigenvalues --- 0.15580 0.15934 0.16023 0.16045 0.19551 Eigenvalues --- 0.20905 0.22113 0.22568 0.23056 0.24614 Eigenvalues --- 0.25081 0.28504 0.30528 0.32323 0.35019 Eigenvalues --- 0.35289 0.35465 0.35616 0.35975 0.36108 Eigenvalues --- 0.36193 0.36462 0.38796 0.39717 0.40459 Eigenvalues --- 0.42126 0.43868 0.44700 0.45973 0.46717 Eigenvalues --- 0.49546 0.50917 0.52372 0.54046 0.86963 Eigenvalues --- 0.908781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.02316549D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02233 -0.02233 Iteration 1 RMS(Cart)= 0.00070611 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65623 0.00000 0.00002 0.00005 0.00007 2.65629 R2 2.62852 -0.00004 -0.00000 -0.00012 -0.00012 2.62839 R3 2.05179 0.00001 -0.00000 0.00003 0.00003 2.05181 R4 2.79706 -0.00014 -0.00006 -0.00040 -0.00046 2.79660 R5 2.65417 0.00006 0.00002 0.00017 0.00019 2.65436 R6 2.58131 0.00001 0.00003 0.00007 0.00010 2.58141 R7 2.72571 -0.00003 0.00000 -0.00002 -0.00002 2.72570 R8 2.57103 -0.00001 -0.00001 -0.00005 -0.00005 2.57097 R9 2.03988 -0.00000 -0.00000 -0.00001 -0.00001 2.03987 R10 2.57682 -0.00001 0.00000 -0.00005 -0.00005 2.57677 R11 2.56862 0.00000 0.00000 -0.00001 -0.00001 2.56861 R12 2.03947 0.00001 0.00000 0.00002 0.00002 2.03949 R13 2.04309 -0.00001 0.00000 -0.00002 -0.00002 2.04307 R14 2.63444 -0.00002 0.00001 -0.00003 -0.00002 2.63442 R15 2.04655 0.00001 -0.00000 0.00003 0.00003 2.04659 R16 2.63200 0.00015 0.00001 0.00032 0.00033 2.63233 R17 2.77972 -0.00006 -0.00003 -0.00024 -0.00027 2.77945 R18 2.63068 -0.00006 -0.00001 -0.00019 -0.00020 2.63048 R19 2.04663 -0.00001 0.00000 -0.00004 -0.00004 2.04659 R20 2.05148 0.00003 0.00000 0.00008 0.00008 2.05156 R21 2.32620 0.00008 0.00001 0.00011 0.00012 2.32632 R22 2.32634 0.00002 0.00001 0.00004 0.00005 2.32639 A1 2.11060 -0.00000 -0.00000 0.00004 0.00004 2.11064 A2 2.08303 -0.00001 0.00000 -0.00011 -0.00011 2.08292 A3 2.08955 0.00001 0.00000 0.00007 0.00007 2.08962 A4 2.10090 0.00007 -0.00000 0.00030 0.00029 2.10120 A5 2.07381 0.00003 -0.00001 -0.00002 -0.00003 2.07378 A6 2.10762 -0.00007 0.00001 -0.00028 -0.00027 2.10734 A7 2.21499 -0.00003 -0.00004 -0.00021 -0.00025 2.21474 A8 2.22511 0.00008 0.00002 0.00034 0.00036 2.22547 A9 1.84023 0.00002 -0.00001 -0.00011 -0.00011 1.84012 A10 1.93443 -0.00001 0.00000 0.00004 0.00005 1.93448 A11 2.32273 -0.00000 -0.00001 -0.00012 -0.00013 2.32260 A12 2.02597 0.00001 0.00000 0.00007 0.00007 2.02604 A13 1.86569 0.00000 -0.00001 0.00003 0.00002 1.86571 A14 1.92842 0.00001 0.00001 -0.00005 -0.00004 1.92839 A15 2.01972 0.00001 0.00000 0.00015 0.00015 2.01987 A16 2.33503 -0.00002 -0.00001 -0.00010 -0.00012 2.33492 A17 1.85580 -0.00001 -0.00000 0.00010 0.00009 1.85590 A18 2.21126 -0.00004 0.00002 -0.00032 -0.00030 2.21096 A19 2.21592 0.00005 -0.00001 0.00022 0.00021 2.21613 A20 2.07166 0.00001 0.00001 0.00002 0.00003 2.07169 A21 2.12462 0.00001 0.00001 0.00012 0.00013 2.12474 A22 2.08686 -0.00002 -0.00002 -0.00014 -0.00016 2.08670 A23 2.12787 -0.00000 -0.00001 -0.00003 -0.00003 2.12784 A24 2.07752 -0.00002 0.00002 -0.00007 -0.00005 2.07746 A25 2.07780 0.00002 -0.00001 0.00010 0.00009 2.07788 A26 2.07113 -0.00001 0.00000 -0.00002 -0.00002 2.07111 A27 2.08773 -0.00005 -0.00001 -0.00032 -0.00033 2.08739 A28 2.12433 0.00006 0.00001 0.00034 0.00035 2.12468 A29 2.11119 -0.00002 0.00001 0.00001 0.00002 2.11121 A30 2.08197 -0.00003 -0.00000 -0.00029 -0.00029 2.08168 A31 2.09000 0.00005 -0.00001 0.00028 0.00027 2.09027 A32 2.05402 0.00009 -0.00001 0.00036 0.00035 2.05438 A33 2.05412 -0.00002 0.00001 -0.00007 -0.00006 2.05406 A34 2.17505 -0.00007 -0.00000 -0.00029 -0.00029 2.17475 D1 -3.11462 -0.00051 0.00022 0.00050 0.00072 -3.11390 D2 -0.01696 0.00047 -0.00004 0.00045 0.00041 -0.01655 D3 0.02359 -0.00058 0.00021 0.00019 0.00040 0.02399 D4 3.12126 0.00040 -0.00005 0.00013 0.00008 3.12134 D5 0.01041 -0.00020 0.00001 -0.00005 -0.00004 0.01037 D6 3.14122 -0.00013 -0.00001 -0.00006 -0.00008 3.14114 D7 -3.12779 -0.00013 0.00002 0.00027 0.00029 -3.12750 D8 0.00301 -0.00006 -0.00000 0.00026 0.00025 0.00327 D9 1.88496 0.00271 -0.00000 0.00000 -0.00000 1.88496 D10 -1.16346 0.00148 0.00045 -0.00041 0.00004 -1.16342 D11 -1.21185 0.00171 0.00026 0.00006 0.00031 -1.21154 D12 2.02291 0.00048 0.00071 -0.00036 0.00036 2.02327 D13 0.01287 -0.00048 0.00005 -0.00075 -0.00070 0.01217 D14 -3.13774 -0.00041 -0.00001 -0.00055 -0.00056 -3.13830 D15 3.11036 0.00051 -0.00020 -0.00080 -0.00100 3.10936 D16 -0.04025 0.00058 -0.00026 -0.00059 -0.00086 -0.04111 D17 -3.08242 -0.00056 0.00031 0.00001 0.00033 -3.08209 D18 0.04661 -0.00061 0.00027 -0.00075 -0.00048 0.04614 D19 -0.01749 0.00046 -0.00006 0.00037 0.00032 -0.01717 D20 3.11154 0.00041 -0.00010 -0.00039 -0.00049 3.11106 D21 3.08278 0.00056 -0.00033 -0.00002 -0.00036 3.08243 D22 -0.07929 0.00063 -0.00033 -0.00008 -0.00041 -0.07971 D23 0.01844 -0.00046 0.00004 -0.00035 -0.00031 0.01813 D24 3.13955 -0.00039 0.00004 -0.00041 -0.00037 3.13919 D25 0.00979 -0.00028 0.00005 -0.00025 -0.00020 0.00959 D26 -3.12159 -0.00024 0.00008 0.00037 0.00045 -3.12113 D27 0.00271 -0.00003 -0.00002 0.00001 -0.00001 0.00271 D28 -3.13510 0.00015 0.00005 0.00072 0.00077 -3.13433 D29 -0.01322 0.00031 -0.00002 0.00022 0.00020 -0.01303 D30 -3.13426 0.00024 -0.00002 0.00028 0.00026 -3.13400 D31 3.12365 0.00008 -0.00010 -0.00067 -0.00077 3.12288 D32 0.00261 0.00001 -0.00010 -0.00061 -0.00070 0.00191 D33 0.00045 -0.00007 0.00001 -0.00006 -0.00005 0.00040 D34 3.13852 0.00002 -0.00000 0.00022 0.00022 3.13874 D35 -3.13059 -0.00014 0.00003 -0.00005 -0.00002 -3.13061 D36 0.00748 -0.00005 0.00002 0.00024 0.00026 0.00774 D37 -0.00442 0.00006 0.00001 -0.00024 -0.00023 -0.00465 D38 3.13944 0.00015 -0.00001 0.00027 0.00025 3.13969 D39 3.14069 -0.00003 0.00002 -0.00052 -0.00050 3.14019 D40 0.00137 0.00006 -0.00000 -0.00002 -0.00002 0.00135 D41 -3.13657 -0.00004 0.00001 0.00040 0.00041 -3.13616 D42 0.00502 -0.00005 0.00000 0.00040 0.00040 0.00542 D43 0.00161 0.00005 -0.00000 0.00068 0.00068 0.00228 D44 -3.13999 0.00004 -0.00001 0.00067 0.00066 -3.13933 D45 -0.00240 0.00021 -0.00004 0.00065 0.00061 -0.00179 D46 -3.13493 0.00014 0.00002 0.00045 0.00047 -3.13446 D47 3.13687 0.00013 -0.00002 0.00013 0.00011 3.13699 D48 0.00434 0.00006 0.00004 -0.00007 -0.00003 0.00431 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002342 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-2.914762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203603 -0.425340 0.309935 2 6 0 0.003641 0.324509 1.480672 3 6 0 1.244479 0.154205 2.268965 4 6 0 2.281504 1.037927 2.367128 5 8 0 3.289650 0.519418 3.119295 6 6 0 2.896704 -0.728859 3.502330 7 6 0 1.663509 -1.012636 3.006087 8 1 0 1.097884 -1.922568 3.150902 9 1 0 3.596775 -1.271956 4.118555 10 1 0 2.448201 2.026365 1.966608 11 6 0 -1.350586 -0.250766 -0.457212 12 6 0 -2.290792 0.694600 -0.050096 13 6 0 -2.112204 1.464094 1.097225 14 6 0 -0.961299 1.273462 1.856639 15 1 0 -0.807165 1.858852 2.757845 16 1 0 -2.866188 2.189161 1.377750 17 7 0 -3.504653 0.887747 -0.857903 18 8 0 -4.315705 1.732888 -0.479243 19 8 0 -3.638002 0.192757 -1.865246 20 1 0 -1.523382 -0.821033 -1.361557 21 1 0 0.545864 -1.147726 0.001134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405648 0.000000 3 C 2.504119 1.479895 0.000000 4 C 3.542449 2.546258 1.366024 0.000000 5 O 4.581253 3.677082 2.244808 1.360501 0.000000 6 C 4.460427 3.683273 2.242953 2.188307 1.363569 7 C 3.331705 2.621070 1.442378 2.234949 2.237039 8 H 3.465062 3.006060 2.261038 3.283260 3.281484 9 H 5.446578 4.734738 3.314848 3.183236 2.074094 10 H 3.973347 3.018000 2.246185 1.079451 2.075479 11 C 1.390885 2.433160 3.785552 4.778044 5.909008 12 C 2.395882 2.782920 4.262419 5.183314 6.420052 13 C 2.798669 2.433616 3.788945 4.593359 5.844759 14 C 2.419158 1.404626 2.507630 3.291178 4.498161 15 H 3.402071 2.154713 2.711839 3.219699 4.325346 16 H 3.881392 3.423951 4.672568 5.366838 6.611759 17 N 3.739649 4.253739 5.733205 6.625933 7.881391 18 O 4.710640 4.947883 6.400042 7.218585 8.500788 19 O 4.112001 4.947129 6.397797 7.325835 8.540768 20 H 2.166167 3.423789 4.668280 5.642339 6.711194 21 H 1.085772 2.156505 2.706686 3.658887 4.475563 6 7 8 9 10 6 C 0.000000 7 C 1.359249 0.000000 8 H 2.187281 1.081147 0.000000 9 H 1.079253 2.245518 2.757555 0.000000 10 H 3.186042 3.306326 4.338201 4.102319 0.000000 11 C 5.826321 4.653993 4.669948 6.815926 5.048862 12 C 6.446401 5.281232 5.345941 7.477195 5.319657 13 C 5.973503 4.902444 5.098209 7.014760 4.676459 14 C 4.647772 3.665664 4.016213 5.689593 3.493372 15 H 4.579209 3.796222 4.252393 5.572089 3.354330 16 H 6.799971 5.781102 5.980322 7.826956 5.349391 17 N 7.912169 6.726943 6.719504 8.936427 6.686612 18 O 8.598370 7.445564 7.473102 9.632039 7.198523 19 O 8.506623 7.299923 7.215605 9.502276 7.422068 20 H 6.572904 5.410111 5.333546 7.513387 5.912515 21 H 4.237956 3.208913 3.290312 5.126076 4.190087 11 12 13 14 15 11 C 0.000000 12 C 1.394076 0.000000 13 C 2.436613 1.392969 0.000000 14 C 2.797985 2.395469 1.391988 0.000000 15 H 3.883605 3.382480 2.148632 1.085639 0.000000 16 H 3.408428 2.145586 1.083008 2.167127 2.500669 17 N 2.469164 1.470821 2.468525 3.739807 4.614447 18 O 3.567534 2.315703 2.722667 4.113326 4.775401 19 O 2.722415 2.315510 3.566594 4.710105 5.671198 20 H 1.083006 2.146157 3.407951 3.880674 4.966310 21 H 2.147356 3.382811 3.884373 3.402440 4.297635 16 17 18 19 20 16 H 0.000000 17 N 2.664481 0.000000 18 O 2.399522 1.231037 0.000000 19 O 3.885659 1.231070 2.179974 0.000000 20 H 4.285813 2.664400 3.885621 2.398559 0.000000 21 H 4.967090 4.613868 5.671292 4.773364 2.499087 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7856468 0.2939207 0.2783952 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2811486862 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000067 -0.000004 -0.000068 Rot= 1.000000 0.000024 0.000011 0.000037 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) = -665.577899689 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238483 -0.001983783 0.001532545 2 6 0.001114019 0.003685781 -0.000912508 3 6 0.001510124 -0.003068641 -0.003077064 4 6 -0.001374779 0.001331409 0.002463045 5 8 0.000003106 0.000004167 -0.000010336 6 6 0.000000913 0.000018773 -0.000022216 7 6 0.000029580 -0.000009828 0.000031106 8 1 -0.000014741 0.000007749 -0.000008241 9 1 -0.000006642 0.000000796 0.000004054 10 1 0.000004132 0.000001508 -0.000000364 11 6 -0.000010861 0.000012515 0.000004089 12 6 -0.000020614 -0.000018857 -0.000041393 13 6 0.000018444 0.000017406 0.000043430 14 6 -0.000032931 0.000017540 -0.000006489 15 1 0.000011668 -0.000006212 0.000001713 16 1 -0.000016188 -0.000002407 -0.000017867 17 7 0.000019170 -0.000006259 0.000008451 18 8 0.000002946 0.000012649 0.000020152 19 8 -0.000000067 -0.000011143 -0.000014864 20 1 -0.000002315 0.000000721 0.000001285 21 1 0.000003519 -0.000003884 0.000001472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003685781 RMS 0.000929102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002718376 RMS 0.000409452 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 10 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.32D-07 DEPred=-2.91D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.33D-03 DXMaxT set to 1.09D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00406 0.00735 0.01421 0.01543 0.01721 Eigenvalues --- 0.01784 0.01831 0.01998 0.02099 0.02211 Eigenvalues --- 0.02303 0.02407 0.02683 0.02729 0.04951 Eigenvalues --- 0.05234 0.10810 0.11179 0.12667 0.15179 Eigenvalues --- 0.15571 0.15871 0.16006 0.16044 0.18749 Eigenvalues --- 0.20809 0.21989 0.22235 0.22731 0.24634 Eigenvalues --- 0.25084 0.29293 0.30200 0.33290 0.35234 Eigenvalues --- 0.35352 0.35559 0.35611 0.36083 0.36139 Eigenvalues --- 0.36305 0.36666 0.38800 0.39486 0.40431 Eigenvalues --- 0.42093 0.43850 0.44655 0.46472 0.46905 Eigenvalues --- 0.49640 0.50951 0.52301 0.54088 0.86690 Eigenvalues --- 0.910351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.69924524D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13882 -0.14615 0.00734 Iteration 1 RMS(Cart)= 0.00029145 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65629 -0.00004 0.00000 -0.00008 -0.00008 2.65621 R2 2.62839 0.00001 -0.00002 0.00004 0.00003 2.62842 R3 2.05181 0.00000 0.00000 0.00001 0.00001 2.05183 R4 2.79660 -0.00001 -0.00004 -0.00001 -0.00006 2.79654 R5 2.65436 0.00002 0.00002 0.00007 0.00009 2.65445 R6 2.58141 -0.00001 0.00000 0.00002 0.00002 2.58143 R7 2.72570 -0.00002 -0.00000 -0.00000 -0.00001 2.72569 R8 2.57097 -0.00001 -0.00001 -0.00001 -0.00002 2.57096 R9 2.03987 0.00000 -0.00000 0.00001 0.00000 2.03987 R10 2.57677 0.00001 -0.00001 -0.00004 -0.00005 2.57672 R11 2.56861 0.00000 -0.00000 0.00000 -0.00000 2.56861 R12 2.03949 -0.00000 0.00000 -0.00001 -0.00000 2.03949 R13 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R14 2.63442 -0.00001 -0.00001 -0.00004 -0.00005 2.63437 R15 2.04659 -0.00000 0.00000 -0.00001 -0.00000 2.04659 R16 2.63233 0.00003 0.00004 0.00004 0.00008 2.63241 R17 2.77945 -0.00003 -0.00003 -0.00009 -0.00011 2.77934 R18 2.63048 -0.00000 -0.00002 -0.00003 -0.00005 2.63042 R19 2.04659 0.00001 -0.00001 0.00002 0.00001 2.04660 R20 2.05156 -0.00000 0.00001 -0.00001 0.00001 2.05157 R21 2.32632 0.00001 0.00001 0.00002 0.00003 2.32636 R22 2.32639 0.00002 0.00000 0.00003 0.00003 2.32642 A1 2.11064 -0.00001 0.00001 0.00002 0.00002 2.11067 A2 2.08292 0.00000 -0.00002 -0.00002 -0.00004 2.08288 A3 2.08962 0.00001 0.00001 0.00001 0.00002 2.08964 A4 2.10120 0.00003 0.00004 0.00011 0.00015 2.10135 A5 2.07378 0.00003 -0.00000 -0.00004 -0.00004 2.07374 A6 2.10734 -0.00002 -0.00004 -0.00007 -0.00011 2.10723 A7 2.21474 -0.00001 -0.00002 -0.00017 -0.00019 2.21455 A8 2.22547 0.00005 0.00004 0.00017 0.00022 2.22568 A9 1.84012 0.00005 -0.00001 -0.00000 -0.00001 1.84010 A10 1.93448 -0.00002 0.00001 0.00002 0.00002 1.93450 A11 2.32260 0.00001 -0.00002 0.00002 0.00001 2.32260 A12 2.02604 0.00001 0.00001 -0.00004 -0.00003 2.02601 A13 1.86571 -0.00000 0.00000 -0.00003 -0.00003 1.86568 A14 1.92839 0.00002 -0.00001 0.00006 0.00005 1.92843 A15 2.01987 -0.00000 0.00002 0.00003 0.00005 2.01991 A16 2.33492 -0.00001 -0.00001 -0.00008 -0.00009 2.33483 A17 1.85590 -0.00003 0.00001 -0.00004 -0.00002 1.85588 A18 2.21096 0.00000 -0.00005 -0.00008 -0.00013 2.21083 A19 2.21613 0.00003 0.00003 0.00012 0.00015 2.21628 A20 2.07169 0.00000 0.00000 0.00002 0.00002 2.07171 A21 2.12474 -0.00000 0.00001 0.00002 0.00003 2.12478 A22 2.08670 -0.00000 -0.00002 -0.00003 -0.00005 2.08665 A23 2.12784 0.00001 -0.00000 -0.00001 -0.00001 2.12782 A24 2.07746 0.00002 -0.00001 0.00009 0.00008 2.07754 A25 2.07788 -0.00002 0.00002 -0.00008 -0.00007 2.07782 A26 2.07111 -0.00001 -0.00000 -0.00003 -0.00003 2.07108 A27 2.08739 -0.00002 -0.00004 -0.00016 -0.00020 2.08719 A28 2.12468 0.00003 0.00005 0.00019 0.00023 2.12491 A29 2.11121 -0.00001 -0.00000 0.00004 0.00004 2.11125 A30 2.08168 -0.00001 -0.00004 -0.00011 -0.00015 2.08153 A31 2.09027 0.00002 0.00004 0.00007 0.00011 2.09037 A32 2.05438 -0.00003 0.00005 -0.00014 -0.00009 2.05428 A33 2.05406 0.00001 -0.00001 0.00006 0.00005 2.05411 A34 2.17475 0.00002 -0.00004 0.00008 0.00004 2.17479 D1 -3.11390 -0.00053 0.00003 0.00001 0.00004 -3.11386 D2 -0.01655 0.00046 0.00007 0.00001 0.00008 -0.01647 D3 0.02399 -0.00059 -0.00001 0.00007 0.00005 0.02404 D4 3.12134 0.00039 0.00003 0.00007 0.00009 3.12143 D5 0.01037 -0.00020 -0.00001 -0.00005 -0.00005 0.01032 D6 3.14114 -0.00013 -0.00001 -0.00003 -0.00003 3.14111 D7 -3.12750 -0.00013 0.00003 -0.00010 -0.00007 -3.12757 D8 0.00327 -0.00006 0.00004 -0.00008 -0.00004 0.00322 D9 1.88496 0.00272 -0.00000 0.00000 -0.00000 1.88496 D10 -1.16342 0.00149 -0.00014 -0.00009 -0.00023 -1.16365 D11 -1.21154 0.00171 -0.00004 0.00000 -0.00004 -1.21158 D12 2.02327 0.00048 -0.00018 -0.00009 -0.00028 2.02299 D13 0.01217 -0.00046 -0.00011 0.00009 -0.00002 0.01214 D14 -3.13830 -0.00040 -0.00007 0.00000 -0.00007 -3.13837 D15 3.10936 0.00053 -0.00007 0.00009 0.00002 3.10938 D16 -0.04111 0.00059 -0.00003 0.00000 -0.00003 -0.04113 D17 -3.08209 -0.00057 -0.00006 0.00004 -0.00002 -3.08211 D18 0.04614 -0.00061 -0.00016 -0.00012 -0.00027 0.04586 D19 -0.01717 0.00044 0.00006 0.00013 0.00019 -0.01698 D20 3.11106 0.00041 -0.00004 -0.00003 -0.00007 3.11099 D21 3.08243 0.00057 0.00006 -0.00004 0.00002 3.08244 D22 -0.07971 0.00064 0.00005 -0.00005 0.00000 -0.07970 D23 0.01813 -0.00044 -0.00006 -0.00011 -0.00016 0.01797 D24 3.13919 -0.00038 -0.00006 -0.00012 -0.00018 3.13901 D25 0.00959 -0.00027 -0.00004 -0.00010 -0.00014 0.00945 D26 -3.12113 -0.00024 0.00004 0.00003 0.00007 -3.12106 D27 0.00271 -0.00003 0.00000 0.00002 0.00003 0.00273 D28 -3.13433 0.00014 0.00009 0.00020 0.00029 -3.13404 D29 -0.01303 0.00030 0.00003 0.00005 0.00009 -0.01294 D30 -3.13400 0.00024 0.00004 0.00006 0.00010 -3.13389 D31 3.12288 0.00008 -0.00007 -0.00016 -0.00024 3.12264 D32 0.00191 0.00002 -0.00007 -0.00015 -0.00022 0.00169 D33 0.00040 -0.00007 -0.00001 -0.00002 -0.00003 0.00037 D34 3.13874 0.00001 0.00003 -0.00006 -0.00002 3.13872 D35 -3.13061 -0.00014 -0.00001 -0.00004 -0.00005 -3.13066 D36 0.00774 -0.00006 0.00003 -0.00008 -0.00005 0.00769 D37 -0.00465 0.00007 -0.00003 0.00012 0.00009 -0.00457 D38 3.13969 0.00014 0.00004 -0.00000 0.00004 3.13973 D39 3.14019 -0.00001 -0.00008 0.00016 0.00008 3.14027 D40 0.00135 0.00005 -0.00000 0.00003 0.00003 0.00138 D41 -3.13616 -0.00004 0.00005 -0.00024 -0.00019 -3.13635 D42 0.00542 -0.00004 0.00005 -0.00025 -0.00020 0.00522 D43 0.00228 0.00004 0.00009 -0.00028 -0.00018 0.00210 D44 -3.13933 0.00004 0.00009 -0.00029 -0.00019 -3.13952 D45 -0.00179 0.00020 0.00010 -0.00016 -0.00006 -0.00185 D46 -3.13446 0.00013 0.00006 -0.00006 -0.00001 -3.13447 D47 3.13699 0.00013 0.00002 -0.00003 -0.00001 3.13698 D48 0.00431 0.00006 -0.00002 0.00006 0.00004 0.00436 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-3.423162D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3909 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4799 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4046 -DE/DX = 0.0 ! ! R6 R(3,4) 1.366 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4424 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3605 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3636 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3592 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0793 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3941 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.393 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4708 -DE/DX = 0.0 ! ! R18 R(13,14) 1.392 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R21 R(17,18) 1.231 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2311 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.931 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.3423 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.7264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3898 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.819 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.7419 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.8953 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.5098 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.4311 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.8373 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.0751 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0837 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8971 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4884 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7299 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.781 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.3351 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6784 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.9748 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.6989 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7389 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5594 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.916 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0298 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.054 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.6659 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5989 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.735 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9633 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.2713 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.7634 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7071 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.6889 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.6041 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -178.4134 -DE/DX = -0.0005 ! ! D2 D(11,1,2,14) -0.9481 -DE/DX = 0.0005 ! ! D3 D(21,1,2,3) 1.3743 -DE/DX = -0.0006 ! ! D4 D(21,1,2,14) 178.8396 -DE/DX = 0.0004 ! ! D5 D(2,1,11,12) 0.5943 -DE/DX = -0.0002 ! ! D6 D(2,1,11,20) 179.9741 -DE/DX = -0.0001 ! ! D7 D(21,1,11,12) -179.1926 -DE/DX = -0.0001 ! ! D8 D(21,1,11,20) 0.1872 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 108.0001 -DE/DX = 0.0027 ! ! D10 D(1,2,3,7) -66.659 -DE/DX = 0.0015 ! ! D11 D(14,2,3,4) -69.416 -DE/DX = 0.0017 ! ! D12 D(14,2,3,7) 115.9248 -DE/DX = 0.0005 ! ! D13 D(1,2,14,13) 0.6972 -DE/DX = -0.0005 ! ! D14 D(1,2,14,15) -179.8113 -DE/DX = -0.0004 ! ! D15 D(3,2,14,13) 178.1533 -DE/DX = 0.0005 ! ! D16 D(3,2,14,15) -2.3552 -DE/DX = 0.0006 ! ! D17 D(2,3,4,5) -176.5909 -DE/DX = -0.0006 ! ! D18 D(2,3,4,10) 2.6434 -DE/DX = -0.0006 ! ! D19 D(7,3,4,5) -0.9839 -DE/DX = 0.0004 ! ! D20 D(7,3,4,10) 178.2504 -DE/DX = 0.0004 ! ! D21 D(2,3,7,6) 176.61 -DE/DX = 0.0006 ! ! D22 D(2,3,7,8) -4.5669 -DE/DX = 0.0006 ! ! D23 D(4,3,7,6) 1.039 -DE/DX = -0.0004 ! ! D24 D(4,3,7,8) 179.8621 -DE/DX = -0.0004 ! ! D25 D(3,4,5,6) 0.5496 -DE/DX = -0.0003 ! ! D26 D(10,4,5,6) -178.8277 -DE/DX = -0.0002 ! ! D27 D(4,5,6,7) 0.155 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.5839 -DE/DX = 0.0001 ! ! D29 D(5,6,7,3) -0.7463 -DE/DX = 0.0003 ! ! D30 D(5,6,7,8) -179.5649 -DE/DX = 0.0002 ! ! D31 D(9,6,7,3) 178.9279 -DE/DX = 0.0001 ! ! D32 D(9,6,7,8) 0.1093 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.0229 -DE/DX = -0.0001 ! ! D34 D(1,11,12,17) 179.8368 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.3708 -DE/DX = -0.0001 ! ! D36 D(20,11,12,17) 0.4432 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) -0.2666 -DE/DX = 0.0001 ! ! D38 D(11,12,13,16) 179.8912 -DE/DX = 0.0001 ! ! D39 D(17,12,13,14) 179.9195 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.0773 -DE/DX = 0.0001 ! ! D41 D(11,12,17,18) -179.6885 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.3103 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.1309 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.8704 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.1025 -DE/DX = 0.0002 ! ! D46 D(12,13,14,15) -179.5915 -DE/DX = 0.0001 ! ! D47 D(16,13,14,2) 179.7362 -DE/DX = 0.0001 ! ! D48 D(16,13,14,15) 0.2471 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03033368 RMS(Int)= 0.01560330 Iteration 2 RMS(Cart)= 0.00160611 RMS(Int)= 0.01558551 Iteration 3 RMS(Cart)= 0.00001581 RMS(Int)= 0.01558551 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.01558551 Iteration 1 RMS(Cart)= 0.01833246 RMS(Int)= 0.00897758 Iteration 2 RMS(Cart)= 0.01057505 RMS(Int)= 0.01001370 Iteration 3 RMS(Cart)= 0.00609517 RMS(Int)= 0.01137873 Iteration 4 RMS(Cart)= 0.00351182 RMS(Int)= 0.01233788 Iteration 5 RMS(Cart)= 0.00202304 RMS(Int)= 0.01293413 Iteration 6 RMS(Cart)= 0.00116530 RMS(Int)= 0.01328996 Iteration 7 RMS(Cart)= 0.00067120 RMS(Int)= 0.01349867 Iteration 8 RMS(Cart)= 0.00038660 RMS(Int)= 0.01362006 Iteration 9 RMS(Cart)= 0.00022267 RMS(Int)= 0.01369036 Iteration 10 RMS(Cart)= 0.00012825 RMS(Int)= 0.01373097 Iteration 11 RMS(Cart)= 0.00007387 RMS(Int)= 0.01375440 Iteration 12 RMS(Cart)= 0.00004254 RMS(Int)= 0.01376791 Iteration 13 RMS(Cart)= 0.00002450 RMS(Int)= 0.01377570 Iteration 14 RMS(Cart)= 0.00001411 RMS(Int)= 0.01378018 Iteration 15 RMS(Cart)= 0.00000813 RMS(Int)= 0.01378277 Iteration 16 RMS(Cart)= 0.00000468 RMS(Int)= 0.01378426 Iteration 17 RMS(Cart)= 0.00000270 RMS(Int)= 0.01378511 Iteration 18 RMS(Cart)= 0.00000155 RMS(Int)= 0.01378561 Iteration 19 RMS(Cart)= 0.00000089 RMS(Int)= 0.01378589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213685 -0.449755 0.306211 2 6 0 0.040071 0.353054 1.431962 3 6 0 1.271776 0.157670 2.228702 4 6 0 2.255478 1.078002 2.457464 5 8 0 3.248518 0.543597 3.218775 6 6 0 2.887501 -0.742735 3.495653 7 6 0 1.687722 -1.034024 2.926217 8 1 0 1.144008 -1.966344 2.994410 9 1 0 3.575260 -1.299319 4.113727 10 1 0 2.392770 2.103793 2.149107 11 6 0 -1.374952 -0.285691 -0.441569 12 6 0 -2.290949 0.689727 -0.050214 13 6 0 -2.077637 1.494859 1.066566 14 6 0 -0.912843 1.314446 1.807071 15 1 0 -0.735985 1.920847 2.690096 16 1 0 -2.818607 2.235446 1.341255 17 7 0 -3.520289 0.871010 -0.837026 18 8 0 -4.311006 1.740658 -0.470860 19 8 0 -3.686056 0.142343 -1.815502 20 1 0 -1.579346 -0.890390 -1.316632 21 1 0 0.512881 -1.202095 0.014397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405777 0.000000 3 C 2.504302 1.479887 0.000000 4 C 3.613681 2.546612 1.366386 0.000000 5 O 4.632129 3.677382 2.244257 1.360628 0.000000 6 C 4.458220 3.683400 2.241977 2.189149 1.364422 7 C 3.289552 2.621362 1.442107 2.236678 2.238428 8 H 3.371912 3.006581 2.261431 3.285075 3.283155 9 H 5.438294 4.734951 3.313937 3.183817 2.074619 10 H 4.087846 3.019036 2.247300 1.079899 2.076223 11 C 1.390910 2.433187 3.785773 4.841907 5.955023 12 C 2.395931 2.782777 4.262575 5.206650 6.433765 13 C 2.798925 2.433499 3.789090 4.569929 5.822784 14 C 2.419465 1.404645 2.507681 3.243020 4.461394 15 H 3.402272 2.154794 2.711601 3.116625 4.248832 16 H 3.881654 3.423984 4.672895 5.322775 6.572475 17 N 3.739657 4.253556 5.733360 6.652517 7.897686 18 O 4.710604 4.947529 6.400073 7.220312 8.496632 19 O 4.112129 4.947165 6.398118 7.378043 8.578651 20 H 2.166289 3.423950 4.668695 5.729244 6.777499 21 H 1.085849 2.156740 2.707033 3.768827 4.560612 6 7 8 9 10 6 C 0.000000 7 C 1.359623 0.000000 8 H 2.188202 1.081432 0.000000 9 H 1.079265 2.245743 2.758401 0.000000 10 H 3.187580 3.308608 4.340502 4.103558 0.000000 11 C 5.820576 4.613237 4.579924 6.803143 5.159163 12 C 6.437504 5.259304 5.303147 7.463720 5.364124 13 C 5.963211 4.902191 5.106418 7.003418 4.639745 14 C 4.639604 3.678416 4.050185 5.682913 3.415719 15 H 4.568724 3.829017 4.328652 5.566240 3.180447 16 H 6.787537 5.788656 6.007518 7.814262 5.275264 17 N 7.901648 6.701830 6.669793 8.920039 6.738027 18 O 8.585975 7.431267 7.450311 9.615253 7.206713 19 O 8.497257 7.262591 7.135218 9.484770 7.517815 20 H 6.567542 5.356877 5.211470 7.498399 6.062523 21 H 4.238982 3.144391 3.140521 5.117824 4.361177 11 12 13 14 15 11 C 0.000000 12 C 1.394148 0.000000 13 C 2.436923 1.393176 0.000000 14 C 2.798278 2.395612 1.391991 0.000000 15 H 3.883865 3.382731 2.148800 1.085695 0.000000 16 H 3.408626 2.145660 1.083033 2.167293 2.501131 17 N 2.469173 1.470786 2.468622 3.739873 4.614660 18 O 3.567543 2.315606 2.722505 4.113166 4.775446 19 O 2.722519 2.315641 3.566879 4.710368 5.671543 20 H 1.083132 2.146384 3.408423 3.881115 4.966707 21 H 2.147467 3.382991 3.884766 3.402844 4.297883 16 17 18 19 20 16 H 0.000000 17 N 2.664386 0.000000 18 O 2.399132 1.231097 0.000000 19 O 3.885700 1.231198 2.180191 0.000000 20 H 4.286139 2.664547 3.885835 2.398675 0.000000 21 H 4.967500 4.614016 5.671433 4.773586 2.499242 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7884099 0.2948678 0.2772475 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2919873948 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.004156 -0.006933 0.011262 Rot= 0.999998 0.001764 -0.000237 -0.000160 Ang= 0.20 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) = -665.578855082 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577615 -0.000467678 0.000328844 2 6 0.000043829 -0.002510197 0.002691802 3 6 -0.002202353 0.001676608 -0.000077603 4 6 -0.000003536 0.000037936 0.000888683 5 8 -0.000373367 -0.000151319 0.000321056 6 6 -0.000897266 0.000662745 0.000850108 7 6 0.002043452 -0.000858600 -0.002476446 8 1 0.000384860 0.000015429 -0.000501243 9 1 0.000013093 0.000016211 -0.000045137 10 1 0.000349423 -0.000544153 -0.000504359 11 6 0.000156756 -0.000120891 0.000121806 12 6 -0.000206974 0.000013083 -0.000235406 13 6 0.000399204 0.000011118 0.000039192 14 6 0.000744148 0.002130928 -0.001466739 15 1 -0.000024632 -0.000015517 -0.000037781 16 1 -0.000037150 -0.000093605 0.000066120 17 7 0.000171185 -0.000099938 0.000107170 18 8 -0.000032362 0.000017145 -0.000030927 19 8 -0.000010941 0.000069068 0.000042410 20 1 -0.000036471 0.000021966 0.000116804 21 1 0.000096717 0.000189660 -0.000198355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691802 RMS 0.000842866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358385 RMS 0.000468907 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 11 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00735 0.01421 0.01540 0.01721 Eigenvalues --- 0.01784 0.01831 0.01996 0.02099 0.02210 Eigenvalues --- 0.02302 0.02407 0.02683 0.02729 0.04950 Eigenvalues --- 0.05234 0.10837 0.11179 0.12671 0.15181 Eigenvalues --- 0.15571 0.15871 0.16006 0.16043 0.18801 Eigenvalues --- 0.20801 0.22004 0.22243 0.22739 0.24648 Eigenvalues --- 0.25085 0.29297 0.30202 0.33290 0.35236 Eigenvalues --- 0.35352 0.35560 0.35611 0.36083 0.36140 Eigenvalues --- 0.36304 0.36668 0.38803 0.39489 0.40432 Eigenvalues --- 0.42096 0.43854 0.44659 0.46472 0.46907 Eigenvalues --- 0.49643 0.50950 0.52302 0.54089 0.86690 Eigenvalues --- 0.910351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02311705D-03 EMin= 4.05852199D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07004725 RMS(Int)= 0.00174045 Iteration 2 RMS(Cart)= 0.00291128 RMS(Int)= 0.00029189 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00029188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029188 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65653 0.00006 0.00000 0.00059 0.00069 2.65722 R2 2.62844 -0.00019 0.00000 -0.00123 -0.00124 2.62720 R3 2.05196 -0.00001 0.00000 0.00009 0.00009 2.05205 R4 2.79658 -0.00152 0.00000 -0.00751 -0.00751 2.78907 R5 2.65439 0.00034 0.00000 0.00122 0.00133 2.65572 R6 2.58210 0.00003 0.00000 0.00101 0.00117 2.58327 R7 2.72519 -0.00004 0.00000 0.00023 0.00038 2.72557 R8 2.57122 -0.00023 0.00000 -0.00162 -0.00166 2.56955 R9 2.04071 -0.00033 0.00000 -0.00076 -0.00076 2.03995 R10 2.57838 -0.00051 0.00000 -0.00048 -0.00068 2.57770 R11 2.56932 -0.00043 0.00000 -0.00130 -0.00138 2.56793 R12 2.03952 -0.00003 0.00000 -0.00015 -0.00015 2.03936 R13 2.04361 -0.00024 0.00000 -0.00057 -0.00057 2.04304 R14 2.63456 -0.00003 0.00000 0.00036 0.00025 2.63480 R15 2.04682 -0.00010 0.00000 -0.00025 -0.00025 2.04658 R16 2.63272 0.00003 0.00000 0.00019 0.00008 2.63280 R17 2.77938 -0.00017 0.00000 -0.00171 -0.00171 2.77767 R18 2.63048 -0.00029 0.00000 -0.00082 -0.00082 2.62966 R19 2.04664 -0.00002 0.00000 -0.00002 -0.00002 2.04662 R20 2.05167 -0.00004 0.00000 -0.00006 -0.00006 2.05161 R21 2.32644 0.00002 0.00000 0.00024 0.00024 2.32668 R22 2.32663 -0.00007 0.00000 0.00014 0.00014 2.32677 A1 2.11049 0.00004 0.00000 -0.00003 0.00015 2.11064 A2 2.08300 0.00003 0.00000 0.00017 0.00008 2.08308 A3 2.08966 -0.00007 0.00000 -0.00012 -0.00022 2.08944 A4 2.10131 0.00007 0.00000 0.00091 -0.00029 2.10101 A5 2.07403 -0.00009 0.00000 -0.00010 -0.00086 2.07318 A6 2.10740 0.00004 0.00000 0.00156 0.00035 2.10776 A7 2.21480 0.00052 0.00000 -0.00210 -0.00352 2.21129 A8 2.22630 -0.00009 0.00000 0.00395 0.00249 2.22880 A9 1.84208 -0.00044 0.00000 -0.00174 -0.00256 1.83952 A10 1.93324 0.00020 0.00000 0.00116 0.00136 1.93461 A11 2.32338 -0.00006 0.00000 -0.00103 -0.00114 2.32224 A12 2.02647 -0.00014 0.00000 -0.00022 -0.00033 2.02614 A13 1.86577 -0.00004 0.00000 0.00016 -0.00002 1.86575 A14 1.92888 0.00005 0.00000 -0.00033 -0.00049 1.92838 A15 2.01949 -0.00004 0.00000 0.00003 0.00008 2.01958 A16 2.33463 -0.00000 0.00000 0.00052 0.00057 2.33519 A17 1.85465 0.00025 0.00000 0.00147 0.00161 1.85625 A18 2.21168 -0.00013 0.00000 -0.00133 -0.00145 2.21022 A19 2.21674 -0.00012 0.00000 -0.00034 -0.00046 2.21629 A20 2.07164 0.00005 0.00000 0.00092 0.00087 2.07251 A21 2.12473 0.00000 0.00000 -0.00030 -0.00030 2.12444 A22 2.08680 -0.00005 0.00000 -0.00065 -0.00064 2.08616 A23 2.12793 -0.00005 0.00000 -0.00077 -0.00090 2.12703 A24 2.07743 0.00005 0.00000 0.00050 0.00056 2.07799 A25 2.07782 -0.00001 0.00000 0.00028 0.00034 2.07816 A26 2.07106 0.00011 0.00000 0.00058 0.00057 2.07162 A27 2.08718 -0.00005 0.00000 -0.00110 -0.00109 2.08609 A28 2.12492 -0.00006 0.00000 0.00052 0.00053 2.12545 A29 2.11101 -0.00005 0.00000 0.00006 0.00025 2.11126 A30 2.08171 0.00004 0.00000 -0.00083 -0.00094 2.08076 A31 2.09046 0.00000 0.00000 0.00073 0.00061 2.09108 A32 2.05421 0.00004 0.00000 0.00005 0.00005 2.05426 A33 2.05414 0.00002 0.00000 0.00023 0.00023 2.05436 A34 2.17484 -0.00006 0.00000 -0.00028 -0.00028 2.17456 D1 3.12880 0.00026 0.00000 0.04751 0.04748 -3.10691 D2 0.01889 -0.00040 0.00000 -0.03726 -0.03724 -0.01836 D3 -0.02148 0.00024 0.00000 0.05012 0.05009 0.02861 D4 -3.13140 -0.00041 0.00000 -0.03465 -0.03463 3.11716 D5 -0.00495 0.00019 0.00000 0.01803 0.01802 0.01308 D6 3.13124 0.00013 0.00000 0.00971 0.00971 3.14095 D7 -3.13782 0.00020 0.00000 0.01540 0.01540 -3.12242 D8 -0.00163 0.00014 0.00000 0.00709 0.00709 0.00545 D9 2.09439 0.00112 0.00000 0.00000 0.00000 2.09439 D10 -1.04879 0.00170 0.00000 0.10597 0.10597 -0.94282 D11 -1.07949 0.00179 0.00000 0.08638 0.08639 -0.99310 D12 2.06051 0.00236 0.00000 0.19235 0.19237 2.25288 D13 -0.02324 0.00037 0.00000 0.03495 0.03493 0.01169 D14 3.11439 0.00027 0.00000 0.02457 0.02456 3.13895 D15 -3.13304 -0.00029 0.00000 -0.05012 -0.05012 3.10003 D16 0.00459 -0.00038 0.00000 -0.06050 -0.06048 -0.05589 D17 -3.12629 -0.00049 0.00000 0.05118 0.05095 -3.07534 D18 -0.00054 -0.00022 0.00000 0.04395 0.04379 0.04325 D19 0.01661 -0.00096 0.00000 -0.03602 -0.03597 -0.01936 D20 -3.14082 -0.00069 0.00000 -0.04325 -0.04313 3.09923 D21 3.12693 0.00060 0.00000 -0.05043 -0.05058 3.07636 D22 -0.03047 0.00015 0.00000 -0.06421 -0.06431 -0.09478 D23 -0.01598 0.00108 0.00000 0.03753 0.03751 0.02152 D24 3.10980 0.00062 0.00000 0.02375 0.02377 3.13357 D25 -0.01082 0.00047 0.00000 0.02057 0.02056 0.00973 D26 -3.13954 0.00025 0.00000 0.02646 0.02639 -3.11315 D27 -0.00001 0.00026 0.00000 0.00485 0.00487 0.00486 D28 -3.12365 -0.00019 0.00000 -0.00572 -0.00573 -3.12938 D29 0.01000 -0.00083 0.00000 -0.02646 -0.02649 -0.01649 D30 -3.11572 -0.00037 0.00000 -0.01262 -0.01268 -3.12840 D31 3.12920 -0.00028 0.00000 -0.01329 -0.01328 3.11592 D32 0.00347 0.00018 0.00000 0.00055 0.00053 0.00400 D33 -0.00521 0.00005 0.00000 0.00425 0.00425 -0.00096 D34 3.13979 -0.00000 0.00000 -0.00187 -0.00186 3.13793 D35 -3.14152 0.00011 0.00000 0.01238 0.01238 -3.12914 D36 0.00348 0.00005 0.00000 0.00626 0.00626 0.00975 D37 0.00100 -0.00008 0.00000 -0.00651 -0.00651 -0.00551 D38 -3.13258 -0.00004 0.00000 -0.00808 -0.00808 -3.14065 D39 3.13918 -0.00003 0.00000 -0.00039 -0.00039 3.13879 D40 0.00561 0.00001 0.00000 -0.00196 -0.00196 0.00364 D41 -3.13957 0.00004 0.00000 0.00368 0.00368 -3.13590 D42 0.00199 0.00001 0.00000 0.00356 0.00356 0.00554 D43 0.00533 -0.00001 0.00000 -0.00226 -0.00226 0.00307 D44 -3.13629 -0.00004 0.00000 -0.00238 -0.00238 -3.13868 D45 0.01347 -0.00013 0.00000 -0.01348 -0.01348 -0.00002 D46 -3.12414 -0.00004 0.00000 -0.00305 -0.00305 -3.12719 D47 -3.13633 -0.00017 0.00000 -0.01189 -0.01189 3.13497 D48 0.00925 -0.00007 0.00000 -0.00146 -0.00146 0.00780 Item Value Threshold Converged? Maximum Force 0.002157 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.214814 0.001800 NO RMS Displacement 0.070371 0.001200 NO Predicted change in Energy=-5.584774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250406 -0.490899 0.375701 2 6 0 -0.007586 0.318898 1.499311 3 6 0 1.227983 0.149344 2.288578 4 6 0 2.192481 1.092683 2.508946 5 8 0 3.231631 0.567341 3.211156 6 6 0 2.934813 -0.744815 3.436565 7 6 0 1.733265 -1.061916 2.886737 8 1 0 1.237680 -2.022320 2.916188 9 1 0 3.668379 -1.300696 4.000052 10 1 0 2.287569 2.129775 2.224855 11 6 0 -1.390534 -0.313726 -0.399882 12 6 0 -2.287156 0.696141 -0.053113 13 6 0 -2.071428 1.526306 1.044771 14 6 0 -0.929514 1.331274 1.815763 15 1 0 -0.750262 1.959047 2.683192 16 1 0 -2.793552 2.298367 1.280143 17 7 0 -3.492504 0.892575 -0.871099 18 8 0 -4.263978 1.795362 -0.545950 19 8 0 -3.659728 0.142897 -1.833415 20 1 0 -1.589977 -0.929607 -1.268103 21 1 0 0.467455 -1.260929 0.109417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406141 0.000000 3 C 2.500929 1.475914 0.000000 4 C 3.609178 2.541339 1.367006 0.000000 5 O 4.613487 3.672147 2.245101 1.359748 0.000000 6 C 4.424815 3.679966 2.242915 2.188134 1.364061 7 C 3.250586 2.619572 1.442309 2.235151 2.237147 8 H 3.318693 3.006581 2.260556 3.283403 3.281645 9 H 5.398942 4.731756 3.314709 3.182756 2.074288 10 H 4.090063 3.012213 2.246973 1.079495 2.074907 11 C 1.390256 2.433042 3.781386 4.824652 5.931297 12 C 2.396101 2.783662 4.258956 5.175765 6.413194 13 C 2.798731 2.433904 3.785392 4.529102 5.808208 14 C 2.419769 1.405346 2.505055 3.206912 4.454867 15 H 3.402442 2.154816 2.710017 3.072570 4.251007 16 H 3.881445 3.424608 4.669902 5.274861 6.559580 17 N 3.738945 4.253540 5.728782 6.616933 7.873028 18 O 4.710116 4.947718 6.395745 7.177187 8.473962 19 O 4.111614 4.947341 6.393793 7.348914 8.550946 20 H 2.165411 3.423639 4.664227 5.715133 6.749261 21 H 1.085899 2.157156 2.704814 3.777955 4.539165 6 7 8 9 10 6 C 0.000000 7 C 1.358890 0.000000 8 H 2.187024 1.081133 0.000000 9 H 1.079185 2.245251 2.757499 0.000000 10 H 3.185974 3.306392 4.338214 4.101962 0.000000 11 C 5.797654 4.595625 4.563236 6.776882 5.136962 12 C 6.443848 5.281787 5.350818 7.475554 5.307783 13 C 5.995092 4.956554 5.200495 7.047767 4.556054 14 C 4.676555 3.736942 4.141770 5.730533 3.339848 15 H 4.632302 3.916064 4.456174 5.646630 3.076953 16 H 6.835589 5.862143 6.131542 7.880845 5.170947 17 N 7.908693 6.726814 6.724195 8.934025 6.672693 18 O 8.610199 7.477587 7.538524 9.652668 7.121233 19 O 8.488150 7.267447 7.157618 9.477049 7.469108 20 H 6.530068 5.322043 5.167007 7.452616 6.049458 21 H 4.174224 3.058658 3.008476 5.038307 4.391442 11 12 13 14 15 11 C 0.000000 12 C 1.394279 0.000000 13 C 2.436465 1.393220 0.000000 14 C 2.797794 2.395680 1.391559 0.000000 15 H 3.883400 3.382949 2.148760 1.085663 0.000000 16 H 3.407929 2.145026 1.083024 2.167209 2.501743 17 N 2.468904 1.469881 2.468122 3.739064 4.614134 18 O 3.567390 2.314951 2.722142 4.112386 4.774971 19 O 2.722639 2.315061 3.566576 4.709863 5.671255 20 H 1.083002 2.146000 3.407740 3.880467 4.966103 21 H 2.146788 3.382960 3.884520 3.403330 4.298301 16 17 18 19 20 16 H 0.000000 17 N 2.663198 0.000000 18 O 2.397870 1.231226 0.000000 19 O 3.884656 1.231273 2.180212 0.000000 20 H 4.285087 2.664126 3.885517 2.398689 0.000000 21 H 4.967228 4.613054 5.670703 4.772731 2.498072 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7828247 0.2962940 0.2770048 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.7359575900 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.003769 -0.006494 0.006776 Rot= 0.999993 0.002025 0.002021 0.002219 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.579376824 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001607878 -0.002242713 0.001782610 2 6 0.001908329 0.003432529 -0.000872394 3 6 0.001261888 -0.002370815 -0.003889879 4 6 -0.001348685 0.001191046 0.003042371 5 8 -0.000011519 0.000198836 -0.000022798 6 6 -0.000114956 -0.000177582 -0.000058470 7 6 -0.000041403 -0.000048946 0.000080517 8 1 0.000070663 -0.000081449 0.000062260 9 1 0.000033855 -0.000018967 -0.000032161 10 1 0.000025464 -0.000019420 -0.000006880 11 6 0.000065201 -0.000025787 -0.000113061 12 6 -0.000089547 -0.000029875 -0.000101120 13 6 0.000171623 0.000011505 0.000141480 14 6 -0.000188103 0.000084587 -0.000102563 15 1 -0.000126552 0.000044626 0.000037987 16 1 0.000064793 0.000029804 0.000060995 17 7 0.000080174 -0.000038204 0.000086321 18 8 -0.000077566 0.000040061 -0.000034196 19 8 -0.000013664 0.000004015 -0.000019863 20 1 -0.000008364 -0.000017031 0.000002447 21 1 -0.000053754 0.000033781 -0.000043604 ------------------------------------------------------------------- Cartesian Forces: Max 0.003889879 RMS 0.000993091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003057691 RMS 0.000468686 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 11 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-04 DEPred=-5.58D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 1.8300D+00 9.0551D-01 Trust test= 9.34D-01 RLast= 3.02D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00803 0.01424 0.01549 0.01723 Eigenvalues --- 0.01784 0.01829 0.02001 0.02096 0.02211 Eigenvalues --- 0.02309 0.02411 0.02683 0.02729 0.04947 Eigenvalues --- 0.05241 0.10801 0.11179 0.12669 0.15175 Eigenvalues --- 0.15570 0.15870 0.16005 0.16043 0.18737 Eigenvalues --- 0.20777 0.21977 0.22229 0.22734 0.24630 Eigenvalues --- 0.25083 0.29293 0.30190 0.33289 0.35218 Eigenvalues --- 0.35339 0.35520 0.35611 0.36077 0.36139 Eigenvalues --- 0.36303 0.36654 0.38781 0.39483 0.40440 Eigenvalues --- 0.42101 0.43836 0.44649 0.46478 0.46906 Eigenvalues --- 0.49653 0.50946 0.52300 0.54098 0.86691 Eigenvalues --- 0.910341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.50703924D-06 EMin= 4.05852241D-03 Quartic linear search produced a step of 0.00342. Iteration 1 RMS(Cart)= 0.00100960 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65722 0.00023 0.00000 0.00065 0.00065 2.65787 R2 2.62720 0.00004 -0.00000 0.00003 0.00003 2.62723 R3 2.05205 -0.00005 0.00000 -0.00011 -0.00011 2.05194 R4 2.78907 -0.00039 -0.00003 -0.00122 -0.00125 2.78783 R5 2.65572 0.00017 0.00000 0.00047 0.00047 2.65619 R6 2.58327 0.00032 0.00000 0.00071 0.00072 2.58398 R7 2.72557 0.00015 0.00000 0.00064 0.00064 2.72621 R8 2.56955 -0.00008 -0.00001 -0.00045 -0.00046 2.56909 R9 2.03995 -0.00001 -0.00000 -0.00001 -0.00001 2.03994 R10 2.57770 0.00018 -0.00000 0.00058 0.00058 2.57828 R11 2.56793 -0.00005 -0.00000 -0.00025 -0.00026 2.56767 R12 2.03936 0.00002 -0.00000 0.00002 0.00002 2.03938 R13 2.04304 0.00004 -0.00000 0.00010 0.00010 2.04315 R14 2.63480 0.00007 0.00000 0.00019 0.00019 2.63500 R15 2.04658 0.00001 -0.00000 0.00002 0.00002 2.04660 R16 2.63280 0.00013 0.00000 0.00018 0.00018 2.63299 R17 2.77767 -0.00001 -0.00001 -0.00016 -0.00017 2.77751 R18 2.62966 -0.00021 -0.00000 -0.00051 -0.00051 2.62915 R19 2.04662 -0.00001 -0.00000 0.00001 0.00001 2.04663 R20 2.05161 0.00004 -0.00000 0.00009 0.00009 2.05170 R21 2.32668 0.00007 0.00000 0.00007 0.00007 2.32675 R22 2.32677 0.00001 0.00000 0.00004 0.00004 2.32681 A1 2.11064 0.00002 0.00000 0.00042 0.00042 2.11106 A2 2.08308 0.00004 0.00000 0.00014 0.00014 2.08322 A3 2.08944 -0.00007 -0.00000 -0.00056 -0.00057 2.08888 A4 2.10101 0.00022 -0.00000 0.00098 0.00098 2.10199 A5 2.07318 -0.00009 -0.00000 -0.00076 -0.00076 2.07241 A6 2.10776 -0.00008 0.00000 -0.00020 -0.00020 2.10755 A7 2.21129 0.00024 -0.00001 0.00105 0.00103 2.21232 A8 2.22880 -0.00013 0.00001 -0.00073 -0.00072 2.22807 A9 1.83952 -0.00002 -0.00001 -0.00042 -0.00044 1.83908 A10 1.93461 -0.00003 0.00000 0.00026 0.00026 1.93487 A11 2.32224 0.00003 -0.00000 -0.00011 -0.00012 2.32212 A12 2.02614 -0.00000 -0.00000 -0.00016 -0.00016 2.02597 A13 1.86575 0.00001 -0.00000 -0.00000 -0.00000 1.86575 A14 1.92838 0.00007 -0.00000 0.00002 0.00002 1.92840 A15 2.01958 -0.00004 0.00000 -0.00023 -0.00023 2.01935 A16 2.33519 -0.00003 0.00000 0.00022 0.00022 2.33541 A17 1.85625 -0.00003 0.00001 0.00017 0.00017 1.85643 A18 2.21022 0.00014 -0.00000 0.00062 0.00061 2.21083 A19 2.21629 -0.00011 -0.00000 -0.00074 -0.00075 2.21554 A20 2.07251 -0.00002 0.00000 -0.00000 -0.00000 2.07251 A21 2.12444 0.00001 -0.00000 -0.00008 -0.00008 2.12435 A22 2.08616 0.00002 -0.00000 0.00010 0.00010 2.08625 A23 2.12703 -0.00002 -0.00000 -0.00033 -0.00033 2.12670 A24 2.07799 -0.00000 0.00000 0.00011 0.00012 2.07811 A25 2.07816 0.00003 0.00000 0.00022 0.00022 2.07838 A26 2.07162 0.00008 0.00000 0.00035 0.00035 2.07197 A27 2.08609 0.00005 -0.00000 0.00048 0.00048 2.08657 A28 2.12545 -0.00013 0.00000 -0.00083 -0.00082 2.12463 A29 2.11126 0.00004 0.00000 0.00034 0.00034 2.11160 A30 2.08076 0.00011 -0.00000 0.00068 0.00067 2.08144 A31 2.09108 -0.00015 0.00000 -0.00103 -0.00102 2.09005 A32 2.05426 0.00008 0.00000 0.00019 0.00019 2.05446 A33 2.05436 -0.00002 0.00000 -0.00004 -0.00004 2.05433 A34 2.17456 -0.00006 -0.00000 -0.00015 -0.00015 2.17440 D1 -3.10691 -0.00058 0.00016 0.00056 0.00072 -3.10618 D2 -0.01836 0.00054 -0.00013 0.00110 0.00098 -0.01738 D3 0.02861 -0.00068 0.00017 -0.00060 -0.00043 0.02818 D4 3.11716 0.00044 -0.00012 -0.00006 -0.00018 3.11698 D5 0.01308 -0.00025 0.00006 -0.00090 -0.00083 0.01224 D6 3.14095 -0.00015 0.00003 0.00000 0.00004 3.14098 D7 -3.12242 -0.00015 0.00005 0.00027 0.00032 -3.12210 D8 0.00545 -0.00005 0.00002 0.00117 0.00119 0.00664 D9 2.09439 0.00306 0.00000 0.00000 0.00000 2.09439 D10 -0.94282 0.00169 0.00036 0.00151 0.00187 -0.94095 D11 -0.99310 0.00191 0.00030 -0.00054 -0.00024 -0.99334 D12 2.25288 0.00055 0.00066 0.00097 0.00163 2.25450 D13 0.01169 -0.00054 0.00012 -0.00082 -0.00070 0.01100 D14 3.13895 -0.00048 0.00008 -0.00155 -0.00146 3.13749 D15 3.10003 0.00059 -0.00017 -0.00023 -0.00040 3.09963 D16 -0.05589 0.00065 -0.00021 -0.00096 -0.00117 -0.05706 D17 -3.07534 -0.00059 0.00017 0.00162 0.00180 -3.07354 D18 0.04325 -0.00067 0.00015 0.00054 0.00069 0.04394 D19 -0.01936 0.00052 -0.00012 0.00035 0.00023 -0.01913 D20 3.09923 0.00044 -0.00015 -0.00073 -0.00088 3.09835 D21 3.07636 0.00061 -0.00017 -0.00187 -0.00204 3.07431 D22 -0.09478 0.00072 -0.00022 -0.00054 -0.00076 -0.09554 D23 0.02152 -0.00054 0.00013 -0.00070 -0.00057 0.02095 D24 3.13357 -0.00043 0.00008 0.00064 0.00072 3.13429 D25 0.00973 -0.00029 0.00007 0.00014 0.00021 0.00994 D26 -3.11315 -0.00023 0.00009 0.00102 0.00111 -3.11204 D27 0.00486 -0.00007 0.00002 -0.00060 -0.00059 0.00427 D28 -3.12938 0.00012 -0.00002 -0.00115 -0.00116 -3.13054 D29 -0.01649 0.00038 -0.00009 0.00081 0.00071 -0.01578 D30 -3.12840 0.00027 -0.00004 -0.00056 -0.00061 -3.12901 D31 3.11592 0.00014 -0.00005 0.00148 0.00143 3.11735 D32 0.00400 0.00003 0.00000 0.00011 0.00011 0.00412 D33 -0.00096 -0.00007 0.00001 0.00040 0.00042 -0.00054 D34 3.13793 0.00003 -0.00001 0.00066 0.00066 3.13858 D35 -3.12914 -0.00017 0.00004 -0.00047 -0.00043 -3.12957 D36 0.00975 -0.00006 0.00002 -0.00022 -0.00019 0.00955 D37 -0.00551 0.00008 -0.00002 -0.00012 -0.00015 -0.00566 D38 -3.14065 0.00016 -0.00003 -0.00008 -0.00010 -3.14076 D39 3.13879 -0.00003 -0.00000 -0.00038 -0.00038 3.13840 D40 0.00364 0.00006 -0.00001 -0.00033 -0.00034 0.00331 D41 -3.13590 -0.00004 0.00001 0.00005 0.00006 -3.13583 D42 0.00554 -0.00006 0.00001 -0.00000 0.00001 0.00555 D43 0.00307 0.00006 -0.00001 0.00030 0.00029 0.00336 D44 -3.13868 0.00004 -0.00001 0.00025 0.00024 -3.13844 D45 -0.00002 0.00023 -0.00005 0.00033 0.00028 0.00027 D46 -3.12719 0.00018 -0.00001 0.00105 0.00104 -3.12615 D47 3.13497 0.00015 -0.00004 0.00029 0.00025 3.13522 D48 0.00780 0.00009 -0.00000 0.00101 0.00100 0.00880 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005151 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-1.771100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250881 -0.491428 0.376449 2 6 0 -0.007397 0.318918 1.499951 3 6 0 1.227333 0.150331 2.289504 4 6 0 2.192571 1.093364 2.510288 5 8 0 3.231873 0.567397 3.211336 6 6 0 2.935038 -0.745254 3.435691 7 6 0 1.732975 -1.061572 2.886876 8 1 0 1.238124 -2.022431 2.915808 9 1 0 3.669536 -1.301798 3.997327 10 1 0 2.288191 2.130430 2.226300 11 6 0 -1.390553 -0.313991 -0.399769 12 6 0 -2.287165 0.696200 -0.053505 13 6 0 -2.071154 1.526509 1.044337 14 6 0 -0.929771 1.331479 1.815625 15 1 0 -0.752070 1.959443 2.683297 16 1 0 -2.792679 2.299069 1.279926 17 7 0 -3.492414 0.892489 -0.871513 18 8 0 -4.263868 1.795553 -0.546940 19 8 0 -3.659737 0.142404 -1.833523 20 1 0 -1.590008 -0.930435 -1.267603 21 1 0 0.466686 -1.261575 0.109949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406486 0.000000 3 C 2.501350 1.475254 0.000000 4 C 3.610442 2.541734 1.367385 0.000000 5 O 4.613813 3.671982 2.245417 1.359506 0.000000 6 C 4.424191 3.679331 2.243228 2.188183 1.364368 7 C 3.250076 2.618818 1.442649 2.235351 2.237299 8 H 3.318050 3.006308 2.261253 3.283838 3.281703 9 H 5.397882 4.731115 3.315070 3.182689 2.074420 10 H 4.091818 3.013119 2.247267 1.079490 2.074585 11 C 1.390270 2.433646 3.781682 4.825750 5.931589 12 C 2.396200 2.784404 4.259033 5.176757 6.413701 13 C 2.798489 2.434122 3.784749 4.529457 5.808432 14 C 2.419734 1.405597 2.504550 3.207535 4.455459 15 H 3.402868 2.155497 2.710350 3.074238 4.253048 16 H 3.881222 3.424501 4.668707 5.274489 6.559288 17 N 3.739007 4.254194 5.728773 6.617854 7.873460 18 O 4.710307 4.948510 6.395737 7.178114 8.474617 19 O 4.111693 4.948009 6.393972 7.350002 8.551346 20 H 2.165385 3.424163 4.664598 5.716303 6.749439 21 H 1.085841 2.157503 2.706016 3.779688 4.539823 6 7 8 9 10 6 C 0.000000 7 C 1.358753 0.000000 8 H 2.186544 1.081186 0.000000 9 H 1.079196 2.245234 2.756947 0.000000 10 H 3.186000 3.306584 4.338700 4.101809 0.000000 11 C 5.797196 4.595361 4.563087 6.776040 5.138541 12 C 6.443887 5.281773 5.351209 7.475528 5.309276 13 C 5.995118 4.956260 5.200837 7.048049 4.556935 14 C 4.676985 3.736909 4.142329 5.731282 3.340997 15 H 4.634247 3.917068 4.457606 5.649156 3.079167 16 H 6.835347 5.861548 6.131790 7.881036 5.171007 17 N 7.908625 6.726703 6.724474 8.933870 6.674155 18 O 8.610534 7.477725 7.539200 9.653126 7.122674 19 O 8.487851 7.267260 7.157633 9.476433 7.470761 20 H 6.529265 5.321570 5.166403 7.451188 6.051172 21 H 4.173716 3.058563 3.007800 5.037020 4.393463 11 12 13 14 15 11 C 0.000000 12 C 1.394381 0.000000 13 C 2.436412 1.393316 0.000000 14 C 2.797833 2.395777 1.391286 0.000000 15 H 3.883486 3.382659 2.147931 1.085712 0.000000 16 H 3.408140 2.145407 1.083028 2.166479 2.499776 17 N 2.468999 1.469793 2.468287 3.739059 4.613518 18 O 3.567600 2.315040 2.722598 4.112576 4.774308 19 O 2.722709 2.314975 3.566710 4.709872 5.670787 20 H 1.083014 2.146160 3.407806 3.880524 4.966200 21 H 2.146408 3.382794 3.884215 3.403433 4.299121 16 17 18 19 20 16 H 0.000000 17 N 2.663980 0.000000 18 O 2.399034 1.231265 0.000000 19 O 3.885429 1.231295 2.180177 0.000000 20 H 4.285559 2.664412 3.885858 2.398964 0.000000 21 H 4.966940 4.612780 5.670598 4.772380 2.497458 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7824737 0.2962767 0.2769754 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.7046462207 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000050 -0.000198 0.000180 Rot= 1.000000 0.000059 0.000028 0.000020 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) = -665.579378743 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001445627 -0.002079164 0.001892954 2 6 0.001322649 0.003618684 -0.001145504 3 6 0.001868209 -0.002587655 -0.003616714 4 6 -0.001683337 0.001053646 0.002882816 5 8 0.000003554 -0.000040596 0.000015074 6 6 0.000008848 0.000032032 -0.000000055 7 6 -0.000045744 0.000016939 -0.000058670 8 1 0.000022411 -0.000016064 0.000035793 9 1 -0.000000835 -0.000010202 -0.000000313 10 1 -0.000006902 -0.000002160 0.000001716 11 6 -0.000029696 0.000017363 0.000014139 12 6 -0.000004560 -0.000031869 -0.000050272 13 6 -0.000021021 0.000022409 0.000001844 14 6 -0.000001763 -0.000004920 -0.000005283 15 1 -0.000011332 0.000007101 0.000005769 16 1 0.000011701 -0.000000653 0.000009007 17 7 0.000032111 -0.000004175 0.000032102 18 8 -0.000018537 0.000016850 -0.000000729 19 8 0.000003089 -0.000007850 -0.000010147 20 1 0.000001610 0.000002462 0.000001609 21 1 -0.000004827 -0.000002176 -0.000005134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003618684 RMS 0.000989581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003076214 RMS 0.000463389 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 11 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.92D-06 DEPred=-1.77D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-03 DXNew= 1.8300D+00 2.0325D-02 Trust test= 1.08D+00 RLast= 6.78D-03 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00406 0.00798 0.01424 0.01550 0.01722 Eigenvalues --- 0.01783 0.01831 0.02003 0.02108 0.02211 Eigenvalues --- 0.02324 0.02419 0.02690 0.02730 0.04953 Eigenvalues --- 0.05245 0.10706 0.11177 0.12168 0.15165 Eigenvalues --- 0.15554 0.15869 0.15987 0.16047 0.18570 Eigenvalues --- 0.20126 0.21572 0.22321 0.22669 0.24633 Eigenvalues --- 0.25048 0.29291 0.30111 0.33310 0.34577 Eigenvalues --- 0.35282 0.35396 0.35618 0.36010 0.36167 Eigenvalues --- 0.36293 0.36435 0.38518 0.39518 0.40594 Eigenvalues --- 0.42737 0.43750 0.44607 0.46893 0.47509 Eigenvalues --- 0.49801 0.51079 0.52315 0.54202 0.86656 Eigenvalues --- 0.910121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.50478568D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08461 -0.08461 Iteration 1 RMS(Cart)= 0.00016445 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65787 -0.00006 0.00006 -0.00017 -0.00012 2.65776 R2 2.62723 0.00002 0.00000 0.00004 0.00004 2.62727 R3 2.05194 -0.00000 -0.00001 0.00001 -0.00000 2.05194 R4 2.78783 -0.00008 -0.00011 -0.00015 -0.00026 2.78757 R5 2.65619 0.00001 0.00004 0.00003 0.00007 2.65627 R6 2.58398 -0.00002 0.00006 -0.00004 0.00002 2.58400 R7 2.72621 -0.00003 0.00005 -0.00005 0.00001 2.72622 R8 2.56909 0.00002 -0.00004 0.00005 0.00001 2.56911 R9 2.03994 -0.00000 -0.00000 -0.00001 -0.00001 2.03993 R10 2.57828 -0.00001 0.00005 -0.00010 -0.00005 2.57823 R11 2.56767 0.00001 -0.00002 0.00001 -0.00001 2.56766 R12 2.03938 0.00000 0.00000 0.00001 0.00001 2.03940 R13 2.04315 0.00000 0.00001 0.00000 0.00001 2.04316 R14 2.63500 -0.00001 0.00002 -0.00007 -0.00005 2.63495 R15 2.04660 -0.00000 0.00000 -0.00001 -0.00001 2.04659 R16 2.63299 0.00002 0.00002 0.00001 0.00002 2.63301 R17 2.77751 -0.00002 -0.00001 -0.00006 -0.00008 2.77743 R18 2.62915 0.00001 -0.00004 0.00004 -0.00001 2.62914 R19 2.04663 -0.00001 0.00000 -0.00002 -0.00002 2.04661 R20 2.05170 0.00001 0.00001 0.00001 0.00002 2.05172 R21 2.32675 0.00002 0.00001 0.00002 0.00003 2.32678 R22 2.32681 0.00001 0.00000 0.00002 0.00002 2.32683 A1 2.11106 -0.00002 0.00004 -0.00001 0.00003 2.11109 A2 2.08322 0.00002 0.00001 0.00004 0.00006 2.08328 A3 2.08888 0.00000 -0.00005 -0.00004 -0.00009 2.08879 A4 2.10199 0.00002 0.00008 0.00005 0.00013 2.10212 A5 2.07241 0.00004 -0.00006 -0.00003 -0.00009 2.07232 A6 2.10755 -0.00001 -0.00002 -0.00002 -0.00004 2.10752 A7 2.21232 0.00007 0.00009 0.00020 0.00028 2.21260 A8 2.22807 -0.00003 -0.00006 -0.00018 -0.00025 2.22783 A9 1.83908 0.00006 -0.00004 -0.00001 -0.00005 1.83903 A10 1.93487 -0.00004 0.00002 0.00001 0.00003 1.93490 A11 2.32212 0.00001 -0.00001 -0.00004 -0.00005 2.32208 A12 2.02597 0.00003 -0.00001 0.00003 0.00002 2.02599 A13 1.86575 0.00001 -0.00000 -0.00001 -0.00002 1.86573 A14 1.92840 0.00001 0.00000 0.00001 0.00001 1.92841 A15 2.01935 0.00000 -0.00002 0.00006 0.00004 2.01938 A16 2.33541 -0.00002 0.00002 -0.00007 -0.00005 2.33536 A17 1.85643 -0.00003 0.00001 0.00001 0.00002 1.85645 A18 2.21083 0.00006 0.00005 0.00026 0.00031 2.21114 A19 2.21554 -0.00003 -0.00006 -0.00028 -0.00035 2.21519 A20 2.07251 0.00001 -0.00000 0.00006 0.00006 2.07257 A21 2.12435 -0.00001 -0.00001 -0.00004 -0.00005 2.12431 A22 2.08625 -0.00000 0.00001 -0.00003 -0.00002 2.08623 A23 2.12670 -0.00000 -0.00003 -0.00003 -0.00006 2.12663 A24 2.07811 0.00000 0.00001 0.00004 0.00005 2.07816 A25 2.07838 -0.00000 0.00002 -0.00001 0.00001 2.07839 A26 2.07197 -0.00001 0.00003 -0.00006 -0.00003 2.07195 A27 2.08657 0.00002 0.00004 0.00010 0.00014 2.08671 A28 2.12463 -0.00001 -0.00007 -0.00005 -0.00012 2.12451 A29 2.11160 -0.00001 0.00003 0.00006 0.00009 2.11169 A30 2.08144 0.00002 0.00006 0.00004 0.00010 2.08153 A31 2.09005 -0.00001 -0.00009 -0.00010 -0.00018 2.08987 A32 2.05446 0.00002 0.00002 0.00002 0.00004 2.05450 A33 2.05433 -0.00001 -0.00000 -0.00003 -0.00003 2.05429 A34 2.17440 -0.00000 -0.00001 0.00000 -0.00001 2.17440 D1 -3.10618 -0.00060 0.00006 -0.00008 -0.00001 -3.10620 D2 -0.01738 0.00052 0.00008 -0.00006 0.00002 -0.01736 D3 0.02818 -0.00067 -0.00004 0.00007 0.00003 0.02821 D4 3.11698 0.00045 -0.00001 0.00008 0.00007 3.11705 D5 0.01224 -0.00022 -0.00007 0.00017 0.00010 0.01234 D6 3.14098 -0.00015 0.00000 0.00002 0.00002 3.14101 D7 -3.12210 -0.00015 0.00003 0.00003 0.00005 -3.12205 D8 0.00664 -0.00007 0.00010 -0.00013 -0.00003 0.00662 D9 2.09439 0.00308 0.00000 0.00000 0.00000 2.09440 D10 -0.94095 0.00169 0.00016 0.00007 0.00022 -0.94073 D11 -0.99334 0.00194 -0.00002 -0.00001 -0.00003 -0.99337 D12 2.25450 0.00055 0.00014 0.00005 0.00019 2.25469 D13 0.01100 -0.00052 -0.00006 -0.00004 -0.00010 0.01090 D14 3.13749 -0.00045 -0.00012 -0.00007 -0.00020 3.13729 D15 3.09963 0.00060 -0.00003 -0.00002 -0.00006 3.09957 D16 -0.05706 0.00067 -0.00010 -0.00006 -0.00016 -0.05722 D17 -3.07354 -0.00064 0.00015 0.00003 0.00018 -3.07336 D18 0.04394 -0.00067 0.00006 0.00022 0.00028 0.04422 D19 -0.01913 0.00049 0.00002 -0.00003 -0.00001 -0.01915 D20 3.09835 0.00046 -0.00007 0.00016 0.00008 3.09843 D21 3.07431 0.00066 -0.00017 0.00002 -0.00015 3.07416 D22 -0.09554 0.00072 -0.00006 -0.00045 -0.00051 -0.09605 D23 0.02095 -0.00050 -0.00005 0.00006 0.00001 0.02097 D24 3.13429 -0.00044 0.00006 -0.00041 -0.00035 3.13394 D25 0.00994 -0.00030 0.00002 -0.00001 0.00001 0.00995 D26 -3.11204 -0.00027 0.00009 -0.00016 -0.00007 -3.11211 D27 0.00427 -0.00004 -0.00005 0.00005 0.00000 0.00427 D28 -3.13054 0.00015 -0.00010 0.00013 0.00003 -3.13051 D29 -0.01578 0.00034 0.00006 -0.00007 -0.00001 -0.01578 D30 -3.12901 0.00027 -0.00005 0.00039 0.00034 -3.12867 D31 3.11735 0.00010 0.00012 -0.00017 -0.00004 3.11731 D32 0.00412 0.00003 0.00001 0.00030 0.00031 0.00442 D33 -0.00054 -0.00009 0.00004 -0.00018 -0.00015 -0.00069 D34 3.13858 0.00001 0.00006 -0.00014 -0.00008 3.13850 D35 -3.12957 -0.00016 -0.00004 -0.00003 -0.00007 -3.12964 D36 0.00955 -0.00006 -0.00002 0.00001 -0.00001 0.00955 D37 -0.00566 0.00008 -0.00001 0.00008 0.00007 -0.00559 D38 -3.14076 0.00016 -0.00001 0.00009 0.00008 -3.14068 D39 3.13840 -0.00002 -0.00003 0.00004 0.00001 3.13841 D40 0.00331 0.00006 -0.00003 0.00005 0.00002 0.00332 D41 -3.13583 -0.00005 0.00001 -0.00007 -0.00007 -3.13590 D42 0.00555 -0.00005 0.00000 -0.00012 -0.00011 0.00544 D43 0.00336 0.00005 0.00002 -0.00003 -0.00000 0.00335 D44 -3.13844 0.00005 0.00002 -0.00007 -0.00005 -3.13849 D45 0.00027 0.00023 0.00002 0.00003 0.00005 0.00032 D46 -3.12615 0.00015 0.00009 0.00006 0.00015 -3.12600 D47 3.13522 0.00015 0.00002 0.00002 0.00004 3.13526 D48 0.00880 0.00007 0.00008 0.00006 0.00014 0.00894 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-7.769757D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4065 -DE/DX = -0.0001 ! ! R2 R(1,11) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4753 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.4056 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3674 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4426 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3595 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3644 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3588 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0792 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0812 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3933 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4698 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3913 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2313 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2313 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.9551 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.3597 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.6839 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4354 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.7404 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.7539 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.7564 -DE/DX = 0.0001 ! ! A8 A(2,3,7) 127.6593 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.3716 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 110.8599 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.0478 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0796 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8994 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4892 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8093 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.3655 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6713 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 126.9411 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.7461 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7165 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5334 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.8507 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0668 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.0824 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.7153 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5514 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7321 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9857 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.2575 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.7511 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7116 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7042 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5842 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -177.9712 -DE/DX = -0.0006 ! ! D2 D(11,1,2,14) -0.9957 -DE/DX = 0.0005 ! ! D3 D(21,1,2,3) 1.6145 -DE/DX = -0.0007 ! ! D4 D(21,1,2,14) 178.5901 -DE/DX = 0.0004 ! ! D5 D(2,1,11,12) 0.7014 -DE/DX = -0.0002 ! ! D6 D(2,1,11,20) 179.9652 -DE/DX = -0.0001 ! ! D7 D(21,1,11,12) -178.8831 -DE/DX = -0.0001 ! ! D8 D(21,1,11,20) 0.3807 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 119.9999 -DE/DX = 0.0031 ! ! D10 D(1,2,3,7) -53.9124 -DE/DX = 0.0017 ! ! D11 D(14,2,3,4) -56.9142 -DE/DX = 0.0019 ! ! D12 D(14,2,3,7) 129.1735 -DE/DX = 0.0005 ! ! D13 D(1,2,14,13) 0.6301 -DE/DX = -0.0005 ! ! D14 D(1,2,14,15) 179.765 -DE/DX = -0.0004 ! ! D15 D(3,2,14,13) 177.5957 -DE/DX = 0.0006 ! ! D16 D(3,2,14,15) -3.2694 -DE/DX = 0.0007 ! ! D17 D(2,3,4,5) -176.1011 -DE/DX = -0.0006 ! ! D18 D(2,3,4,10) 2.5175 -DE/DX = -0.0007 ! ! D19 D(7,3,4,5) -1.0962 -DE/DX = 0.0005 ! ! D20 D(7,3,4,10) 177.5224 -DE/DX = 0.0005 ! ! D21 D(2,3,7,6) 176.1452 -DE/DX = 0.0007 ! ! D22 D(2,3,7,8) -5.4739 -DE/DX = 0.0007 ! ! D23 D(4,3,7,6) 1.2006 -DE/DX = -0.0005 ! ! D24 D(4,3,7,8) 179.5815 -DE/DX = -0.0004 ! ! D25 D(3,4,5,6) 0.5695 -DE/DX = -0.0003 ! ! D26 D(10,4,5,6) -178.3066 -DE/DX = -0.0003 ! ! D27 D(4,5,6,7) 0.2448 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.3668 -DE/DX = 0.0002 ! ! D29 D(5,6,7,3) -0.9039 -DE/DX = 0.0003 ! ! D30 D(5,6,7,8) -179.2791 -DE/DX = 0.0003 ! ! D31 D(9,6,7,3) 178.6112 -DE/DX = 0.0001 ! ! D32 D(9,6,7,8) 0.236 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.0311 -DE/DX = -0.0001 ! ! D34 D(1,11,12,17) 179.8275 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.3113 -DE/DX = -0.0002 ! ! D36 D(20,11,12,17) 0.5473 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) -0.3241 -DE/DX = 0.0001 ! ! D38 D(11,12,13,16) -179.952 -DE/DX = 0.0002 ! ! D39 D(17,12,13,14) 179.8173 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.1894 -DE/DX = 0.0001 ! ! D41 D(11,12,17,18) -179.6701 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.3182 -DE/DX = -0.0001 ! ! D43 D(13,12,17,18) 0.1925 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.8192 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.0154 -DE/DX = 0.0002 ! ! D46 D(12,13,14,15) -179.1153 -DE/DX = 0.0002 ! ! D47 D(16,13,14,2) 179.6349 -DE/DX = 0.0001 ! ! D48 D(16,13,14,15) 0.5042 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03041879 RMS(Int)= 0.01560184 Iteration 2 RMS(Cart)= 0.00160421 RMS(Int)= 0.01558387 Iteration 3 RMS(Cart)= 0.00001594 RMS(Int)= 0.01558387 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.01558387 Iteration 1 RMS(Cart)= 0.01836674 RMS(Int)= 0.00897450 Iteration 2 RMS(Cart)= 0.01058850 RMS(Int)= 0.01001036 Iteration 3 RMS(Cart)= 0.00610038 RMS(Int)= 0.01137469 Iteration 4 RMS(Cart)= 0.00351371 RMS(Int)= 0.01233311 Iteration 5 RMS(Cart)= 0.00202361 RMS(Int)= 0.01292878 Iteration 6 RMS(Cart)= 0.00116537 RMS(Int)= 0.01328420 Iteration 7 RMS(Cart)= 0.00067111 RMS(Int)= 0.01349262 Iteration 8 RMS(Cart)= 0.00038647 RMS(Int)= 0.01361383 Iteration 9 RMS(Cart)= 0.00022255 RMS(Int)= 0.01368400 Iteration 10 RMS(Cart)= 0.00012816 RMS(Int)= 0.01372454 Iteration 11 RMS(Cart)= 0.00007380 RMS(Int)= 0.01374792 Iteration 12 RMS(Cart)= 0.00004250 RMS(Int)= 0.01376140 Iteration 13 RMS(Cart)= 0.00002447 RMS(Int)= 0.01376916 Iteration 14 RMS(Cart)= 0.00001409 RMS(Int)= 0.01377364 Iteration 15 RMS(Cart)= 0.00000812 RMS(Int)= 0.01377621 Iteration 16 RMS(Cart)= 0.00000467 RMS(Int)= 0.01377770 Iteration 17 RMS(Cart)= 0.00000269 RMS(Int)= 0.01377855 Iteration 18 RMS(Cart)= 0.00000155 RMS(Int)= 0.01377904 Iteration 19 RMS(Cart)= 0.00000089 RMS(Int)= 0.01377933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259992 -0.512060 0.373828 2 6 0 0.030993 0.347771 1.448222 3 6 0 1.256311 0.157318 2.247195 4 6 0 2.160581 1.119976 2.602349 5 8 0 3.185157 0.579920 3.314611 6 6 0 2.927223 -0.755781 3.430810 7 6 0 1.762556 -1.072295 2.805699 8 1 0 1.294795 -2.046156 2.756741 9 1 0 3.650164 -1.324164 3.995613 10 1 0 2.221197 2.181319 2.412322 11 6 0 -1.414905 -0.345598 -0.382085 12 6 0 -2.287453 0.691577 -0.054038 13 6 0 -2.036190 1.555341 1.010300 14 6 0 -0.879999 1.371079 1.761991 15 1 0 -0.679569 2.019049 2.609856 16 1 0 -2.744921 2.341716 1.238955 17 7 0 -3.509167 0.875470 -0.850187 18 8 0 -4.260556 1.800485 -0.540491 19 8 0 -3.709393 0.093778 -1.780380 20 1 0 -1.646702 -0.994294 -1.217937 21 1 0 0.434500 -1.309352 0.126437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406522 0.000000 3 C 2.501349 1.475138 0.000000 4 C 3.672740 2.542332 1.367680 0.000000 5 O 4.659364 3.672335 2.244641 1.359681 0.000000 6 C 4.422994 3.679216 2.242017 2.189190 1.365331 7 C 3.212251 2.618709 1.442275 2.237370 2.238883 8 H 3.232505 3.006709 2.261949 3.286003 3.283437 9 H 5.391304 4.731063 3.313953 3.183373 2.074978 10 H 4.191186 3.014693 2.248299 1.079922 2.075530 11 C 1.390302 2.433394 3.781724 4.882505 5.973500 12 C 2.396333 2.783915 4.259034 5.198550 6.427263 13 C 2.798951 2.433772 3.784830 4.509662 5.789970 14 C 2.420252 1.405531 2.504488 3.164551 4.422901 15 H 3.403290 2.155797 2.710202 2.979067 4.183763 16 H 3.881669 3.424224 4.668833 5.235976 6.525189 17 N 3.739063 4.253690 5.728813 6.642727 7.889667 18 O 4.710452 4.948005 6.395859 7.181332 8.472911 19 O 4.111693 4.947613 6.394030 7.397161 8.586622 20 H 2.165463 3.424063 4.664851 5.793111 6.809479 21 H 1.085907 2.157774 2.706309 3.874420 4.615183 6 7 8 9 10 6 C 0.000000 7 C 1.359189 0.000000 8 H 2.187294 1.081482 0.000000 9 H 1.079215 2.245528 2.757506 0.000000 10 H 3.187844 3.309244 4.341473 4.103312 0.000000 11 C 5.793142 4.559201 4.481808 6.765852 5.235957 12 C 6.436758 5.262310 5.313018 7.464461 5.350717 13 C 5.986286 4.955643 5.207331 7.038342 4.525798 14 C 4.669414 3.747332 4.170941 5.725013 3.270601 15 H 4.624132 3.944456 4.521679 5.643047 2.912008 16 H 6.824363 5.867496 6.154380 7.869876 5.105374 17 N 7.900318 6.704502 6.680110 8.920548 6.722073 18 O 8.600575 7.465100 7.518663 9.639458 7.132829 19 O 8.480738 7.234229 7.085667 9.462332 7.557014 20 H 6.525989 5.274351 5.055382 7.439537 6.182551 21 H 4.176002 2.999729 2.863824 5.031028 4.538979 11 12 13 14 15 11 C 0.000000 12 C 1.394520 0.000000 13 C 2.436863 1.393570 0.000000 14 C 2.798244 2.395957 1.391320 0.000000 15 H 3.883811 3.382869 2.148028 1.085777 0.000000 16 H 3.408573 2.145709 1.083037 2.166480 2.499833 17 N 2.469020 1.469780 2.468460 3.739201 4.613707 18 O 3.567701 2.315048 2.722655 4.112661 4.774508 19 O 2.722674 2.315067 3.567025 4.710134 5.671038 20 H 1.083137 2.146482 3.408428 3.881082 4.966647 21 H 2.146558 3.383092 3.884841 3.404065 4.299625 16 17 18 19 20 16 H 0.000000 17 N 2.664294 0.000000 18 O 2.399272 1.231320 0.000000 19 O 3.885848 1.231419 2.180356 0.000000 20 H 4.286183 2.664588 3.886123 2.398945 0.000000 21 H 4.967566 4.612997 5.670928 4.772480 2.497600 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7868652 0.2972296 0.2757556 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.7377593441 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.004680 -0.007441 0.011174 Rot= 0.999999 0.001620 -0.000190 -0.000099 Ang= 0.19 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) = -665.580411199 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669627 -0.000350829 0.000431365 2 6 0.000375221 -0.002174719 0.002890150 3 6 -0.002385030 0.001138208 -0.000585754 4 6 0.000144432 -0.000155603 0.000897840 5 8 -0.000431327 -0.000252283 0.000336599 6 6 -0.000990731 0.000498491 0.000889654 7 6 0.002138407 -0.000216382 -0.002200977 8 1 0.000446560 0.000112843 -0.000445618 9 1 0.000024869 0.000016275 -0.000063811 10 1 0.000452685 -0.000461400 -0.000502430 11 6 0.000110319 -0.000037462 0.000129656 12 6 -0.000223372 -0.000073630 -0.000336300 13 6 0.000494486 -0.000003216 0.000192514 14 6 0.000469120 0.001828550 -0.001666203 15 1 -0.000112994 0.000008795 -0.000051400 16 1 -0.000035310 -0.000081464 0.000058432 17 7 0.000240187 -0.000115201 0.000147410 18 8 -0.000048872 0.000037295 -0.000020617 19 8 -0.000017440 0.000057566 0.000013441 20 1 -0.000057476 0.000026727 0.000127867 21 1 0.000075892 0.000197438 -0.000241818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890150 RMS 0.000818095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002079578 RMS 0.000453803 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 12 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00798 0.01424 0.01547 0.01722 Eigenvalues --- 0.01784 0.01832 0.02001 0.02108 0.02211 Eigenvalues --- 0.02322 0.02419 0.02690 0.02731 0.04953 Eigenvalues --- 0.05244 0.10729 0.11177 0.12183 0.15167 Eigenvalues --- 0.15555 0.15868 0.15987 0.16046 0.18637 Eigenvalues --- 0.20119 0.21597 0.22328 0.22676 0.24651 Eigenvalues --- 0.25049 0.29295 0.30115 0.33311 0.34582 Eigenvalues --- 0.35283 0.35396 0.35618 0.36010 0.36168 Eigenvalues --- 0.36292 0.36435 0.38522 0.39520 0.40597 Eigenvalues --- 0.42742 0.43753 0.44611 0.46895 0.47507 Eigenvalues --- 0.49805 0.51079 0.52316 0.54204 0.86656 Eigenvalues --- 0.910121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.51425117D-04 EMin= 4.05901431D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05521833 RMS(Int)= 0.00110994 Iteration 2 RMS(Cart)= 0.00186737 RMS(Int)= 0.00018211 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00018211 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000558 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000605 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65794 0.00006 0.00000 0.00080 0.00087 2.65881 R2 2.62729 -0.00016 0.00000 -0.00099 -0.00099 2.62629 R3 2.05207 -0.00004 0.00000 -0.00006 -0.00006 2.05201 R4 2.78761 -0.00149 0.00000 -0.00847 -0.00847 2.77914 R5 2.65607 0.00051 0.00000 0.00198 0.00205 2.65812 R6 2.58454 0.00017 0.00000 0.00177 0.00186 2.58641 R7 2.72551 0.00005 0.00000 0.00086 0.00095 2.72645 R8 2.56942 -0.00027 0.00000 -0.00192 -0.00194 2.56748 R9 2.04076 -0.00034 0.00000 -0.00082 -0.00082 2.03994 R10 2.58010 -0.00064 0.00000 -0.00052 -0.00063 2.57948 R11 2.56849 -0.00052 0.00000 -0.00167 -0.00171 2.56678 R12 2.03942 -0.00003 0.00000 -0.00010 -0.00010 2.03932 R13 2.04370 -0.00027 0.00000 -0.00057 -0.00057 2.04313 R14 2.63526 -0.00017 0.00000 0.00002 -0.00006 2.63520 R15 2.04683 -0.00010 0.00000 -0.00027 -0.00027 2.04656 R16 2.63346 0.00002 0.00000 0.00024 0.00017 2.63364 R17 2.77748 -0.00022 0.00000 -0.00196 -0.00196 2.77552 R18 2.62921 -0.00042 0.00000 -0.00148 -0.00147 2.62774 R19 2.04664 -0.00002 0.00000 -0.00007 -0.00007 2.04658 R20 2.05182 -0.00006 0.00000 0.00003 0.00003 2.05185 R21 2.32686 0.00005 0.00000 0.00034 0.00034 2.32720 R22 2.32704 -0.00004 0.00000 0.00021 0.00021 2.32726 A1 2.11061 0.00015 0.00000 0.00083 0.00095 2.11156 A2 2.08352 0.00001 0.00000 0.00048 0.00042 2.08394 A3 2.08899 -0.00016 0.00000 -0.00131 -0.00137 2.08762 A4 2.10209 0.00006 0.00000 0.00164 0.00083 2.10292 A5 2.07317 -0.00032 0.00000 -0.00176 -0.00227 2.07090 A6 2.10769 0.00027 0.00000 0.00154 0.00072 2.10841 A7 2.21301 0.00067 0.00000 0.00052 -0.00031 2.21270 A8 2.22859 -0.00002 0.00000 0.00171 0.00088 2.22946 A9 1.84154 -0.00066 0.00000 -0.00287 -0.00340 1.83814 A10 1.93337 0.00029 0.00000 0.00173 0.00181 1.93518 A11 2.32289 -0.00003 0.00000 -0.00087 -0.00092 2.32197 A12 2.02666 -0.00025 0.00000 -0.00099 -0.00104 2.02562 A13 1.86586 -0.00003 0.00000 0.00006 -0.00006 1.86580 A14 1.92896 0.00004 0.00000 -0.00042 -0.00054 1.92841 A15 2.01886 -0.00003 0.00000 0.00006 0.00008 2.01895 A16 2.33513 0.00000 0.00000 0.00063 0.00065 2.33578 A17 1.85494 0.00037 0.00000 0.00203 0.00209 1.85702 A18 2.21226 -0.00013 0.00000 0.00035 0.00030 2.21255 A19 2.21572 -0.00025 0.00000 -0.00264 -0.00269 2.21303 A20 2.07249 0.00008 0.00000 0.00103 0.00100 2.07349 A21 2.12426 0.00000 0.00000 -0.00047 -0.00047 2.12380 A22 2.08641 -0.00008 0.00000 -0.00060 -0.00059 2.08581 A23 2.12685 -0.00009 0.00000 -0.00137 -0.00146 2.12539 A24 2.07799 0.00008 0.00000 0.00076 0.00080 2.07879 A25 2.07834 0.00002 0.00000 0.00063 0.00067 2.07900 A26 2.07188 0.00013 0.00000 0.00092 0.00091 2.07279 A27 2.08668 -0.00007 0.00000 -0.00010 -0.00009 2.08658 A28 2.12457 -0.00007 0.00000 -0.00081 -0.00081 2.12376 A29 2.11113 0.00006 0.00000 0.00090 0.00102 2.11215 A30 2.08193 0.00008 0.00000 0.00047 0.00039 2.08232 A31 2.09007 -0.00014 0.00000 -0.00146 -0.00155 2.08853 A32 2.05442 0.00003 0.00000 0.00032 0.00032 2.05474 A33 2.05433 0.00003 0.00000 0.00014 0.00014 2.05447 A34 2.17444 -0.00006 0.00000 -0.00046 -0.00046 2.17398 D1 3.13644 0.00020 0.00000 0.03892 0.03888 -3.10786 D2 0.01798 -0.00035 0.00000 -0.03071 -0.03067 -0.01269 D3 -0.01732 0.00017 0.00000 0.03954 0.03951 0.02219 D4 -3.13578 -0.00038 0.00000 -0.03009 -0.03004 3.11736 D5 -0.00292 0.00017 0.00000 0.01474 0.01475 0.01183 D6 3.13114 0.00012 0.00000 0.00860 0.00861 3.13974 D7 -3.13231 0.00019 0.00000 0.01411 0.01411 -3.11820 D8 0.00175 0.00015 0.00000 0.00797 0.00797 0.00972 D9 2.30383 0.00107 0.00000 0.00000 -0.00000 2.30383 D10 -0.82587 0.00152 0.00000 0.08186 0.08188 -0.74400 D11 -0.86135 0.00163 0.00000 0.07097 0.07102 -0.79033 D12 2.29213 0.00208 0.00000 0.15283 0.15289 2.44503 D13 -0.02446 0.00032 0.00000 0.02896 0.02892 0.00445 D14 3.10688 0.00022 0.00000 0.01882 0.01878 3.12566 D15 3.14033 -0.00023 0.00000 -0.04090 -0.04086 3.09947 D16 -0.01151 -0.00033 0.00000 -0.05104 -0.05100 -0.06251 D17 -3.11740 -0.00057 0.00000 0.03562 0.03555 -3.08185 D18 -0.00209 -0.00027 0.00000 0.02899 0.02893 0.02684 D19 0.01443 -0.00094 0.00000 -0.03158 -0.03154 -0.01711 D20 3.12974 -0.00064 0.00000 -0.03821 -0.03815 3.09159 D21 3.11875 0.00067 0.00000 -0.03515 -0.03513 3.08362 D22 -0.04676 0.00022 0.00000 -0.04611 -0.04610 -0.09286 D23 -0.01296 0.00104 0.00000 0.03286 0.03282 0.01986 D24 3.10471 0.00059 0.00000 0.02191 0.02185 3.12657 D25 -0.01032 0.00047 0.00000 0.01808 0.01808 0.00777 D26 -3.13053 0.00022 0.00000 0.02347 0.02347 -3.10706 D27 0.00153 0.00023 0.00000 0.00417 0.00417 0.00570 D28 -3.12011 -0.00020 0.00000 -0.00725 -0.00726 -3.12737 D29 0.00717 -0.00079 0.00000 -0.02313 -0.02315 -0.01598 D30 -3.11044 -0.00034 0.00000 -0.01220 -0.01223 -3.12268 D31 3.12384 -0.00026 0.00000 -0.00889 -0.00888 3.11496 D32 0.00623 0.00019 0.00000 0.00205 0.00203 0.00826 D33 -0.00628 0.00004 0.00000 0.00357 0.00357 -0.00271 D34 3.13956 -0.00000 0.00000 -0.00117 -0.00116 3.13840 D35 -3.14051 0.00008 0.00000 0.00957 0.00958 -3.13094 D36 0.00534 0.00004 0.00000 0.00484 0.00484 0.01018 D37 -0.00001 -0.00007 0.00000 -0.00528 -0.00528 -0.00529 D38 -3.12979 -0.00003 0.00000 -0.00669 -0.00669 -3.13648 D39 3.13733 -0.00002 0.00000 -0.00055 -0.00055 3.13678 D40 0.00755 0.00001 0.00000 -0.00195 -0.00195 0.00560 D41 -3.13914 0.00003 0.00000 0.00271 0.00272 -3.13642 D42 0.00220 0.00000 0.00000 0.00245 0.00245 0.00466 D43 0.00659 -0.00001 0.00000 -0.00188 -0.00189 0.00470 D44 -3.13525 -0.00004 0.00000 -0.00215 -0.00215 -3.13740 D45 0.01564 -0.00012 0.00000 -0.01130 -0.01130 0.00433 D46 -3.11566 -0.00002 0.00000 -0.00113 -0.00114 -3.11680 D47 -3.13804 -0.00015 0.00000 -0.00986 -0.00986 3.13528 D48 0.01384 -0.00005 0.00000 0.00031 0.00031 0.01415 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.170593 0.001800 NO RMS Displacement 0.055332 0.001200 NO Predicted change in Energy=-3.980715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292567 -0.544004 0.429948 2 6 0 -0.007714 0.319102 1.503961 3 6 0 1.220706 0.146931 2.294005 4 6 0 2.112805 1.123712 2.645159 5 8 0 3.171613 0.595188 3.312636 6 6 0 2.962910 -0.751825 3.384912 7 6 0 1.798319 -1.086133 2.770995 8 1 0 1.371087 -2.075810 2.687553 9 1 0 3.721975 -1.315353 3.905339 10 1 0 2.143858 2.189130 2.474238 11 6 0 -1.430191 -0.366363 -0.348339 12 6 0 -2.284751 0.696230 -0.056409 13 6 0 -2.028614 1.577116 0.992747 14 6 0 -0.891516 1.380881 1.768700 15 1 0 -0.689945 2.044488 2.604128 16 1 0 -2.719318 2.387488 1.190532 17 7 0 -3.486811 0.892588 -0.877199 18 8 0 -4.220704 1.842048 -0.600576 19 8 0 -3.690243 0.096477 -1.794526 20 1 0 -1.659597 -1.022799 -1.178606 21 1 0 0.393329 -1.353991 0.200615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406982 0.000000 3 C 2.498419 1.470656 0.000000 4 C 3.670729 2.538962 1.368667 0.000000 5 O 4.648461 3.668194 2.246014 1.358653 0.000000 6 C 4.401492 3.675523 2.243460 2.188047 1.365000 7 C 3.185311 2.615686 1.442776 2.235655 2.237444 8 H 3.195458 3.006258 2.262316 3.284643 3.281289 9 H 5.365619 4.727435 3.315270 3.182219 2.074696 10 H 4.193484 3.011262 2.248392 1.079488 2.073606 11 C 1.389775 2.433993 3.777924 4.871773 5.958517 12 C 2.396564 2.786015 4.256102 5.178775 6.413469 13 C 2.798169 2.434743 3.781109 4.481896 5.778272 14 C 2.419955 1.406616 2.502012 3.140106 4.417021 15 H 3.403713 2.157027 2.710625 2.950411 4.184984 16 H 3.880883 3.424800 4.664927 5.202161 6.512967 17 N 3.738399 4.254753 5.724793 6.619375 7.872596 18 O 4.710147 4.949518 6.392258 7.152911 8.456609 19 O 4.111290 4.948798 6.390310 7.378440 8.568366 20 H 2.164593 3.424264 4.660842 5.784436 6.791887 21 H 1.085875 2.158423 2.705477 3.882191 4.604654 6 7 8 9 10 6 C 0.000000 7 C 1.358281 0.000000 8 H 2.184753 1.081179 0.000000 9 H 1.079161 2.244935 2.754627 0.000000 10 H 3.185810 3.306782 4.339630 4.101207 0.000000 11 C 5.777982 4.546601 4.470571 6.748272 5.222194 12 C 6.440302 5.276598 5.345904 7.471457 5.314650 13 C 6.005142 4.990038 5.270123 7.065327 4.469776 14 C 4.692247 3.784966 4.232302 5.754929 3.219402 15 H 4.666084 4.002511 4.607784 5.696203 2.840464 16 H 6.852613 5.913793 6.236466 7.910213 5.033660 17 N 7.903706 6.719914 6.716994 8.928284 6.679639 18 O 8.614905 7.494689 7.578227 9.662225 7.076906 19 O 8.474116 7.236495 7.101051 9.456358 7.525841 20 H 6.501284 5.249814 5.024049 7.409008 6.174628 21 H 4.135831 2.941530 2.768013 4.980598 4.559322 11 12 13 14 15 11 C 0.000000 12 C 1.394490 0.000000 13 C 2.435926 1.393662 0.000000 14 C 2.797300 2.396012 1.390540 0.000000 15 H 3.882941 3.382257 2.146397 1.085793 0.000000 16 H 3.407883 2.145708 1.083002 2.165270 2.496849 17 N 2.468671 1.468741 2.468119 3.738283 4.611829 18 O 3.567586 2.314504 2.722889 4.112132 4.772564 19 O 2.722777 2.314339 3.566819 4.709474 5.669629 20 H 1.082995 2.145974 3.407419 3.879980 4.965638 21 H 2.145223 3.382540 3.883898 3.404298 4.301165 16 17 18 19 20 16 H 0.000000 17 N 2.664448 0.000000 18 O 2.399944 1.231501 0.000000 19 O 3.886129 1.231531 2.180350 0.000000 20 H 4.285543 2.664257 3.885967 2.399095 0.000000 21 H 4.966605 4.611321 5.669733 4.770744 2.495284 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7824491 0.2982947 0.2755871 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.1009449903 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.11D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.002964 -0.006155 0.006279 Rot= 0.999996 0.001595 0.001692 0.001840 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.580768991 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001322381 -0.001557770 0.001674017 2 6 0.001209523 0.002650698 -0.001163072 3 6 0.001737577 -0.001476847 -0.003085158 4 6 -0.001437370 0.000424613 0.002493100 5 8 -0.000004102 0.000063693 -0.000005553 6 6 -0.000038234 0.000027372 -0.000012395 7 6 0.000007526 -0.000061553 0.000233200 8 1 0.000015372 -0.000005823 -0.000005610 9 1 0.000009798 -0.000017311 -0.000041486 10 1 0.000067275 -0.000011162 0.000015329 11 6 -0.000030587 0.000037371 -0.000085290 12 6 -0.000067403 -0.000109287 -0.000131450 13 6 0.000145822 0.000045831 0.000252658 14 6 -0.000231231 -0.000056796 -0.000063056 15 1 -0.000011351 0.000035107 -0.000008980 16 1 -0.000016797 0.000006723 -0.000033185 17 7 0.000038001 -0.000025337 -0.000005032 18 8 0.000002941 0.000017332 0.000023461 19 8 -0.000008149 -0.000006020 -0.000009241 20 1 -0.000022656 -0.000017430 0.000000447 21 1 -0.000043574 0.000036594 -0.000042702 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085158 RMS 0.000799554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504600 RMS 0.000380598 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 12 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-04 DEPred=-3.98D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.8300D+00 7.2147D-01 Trust test= 8.99D-01 RLast= 2.40D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00888 0.01428 0.01575 0.01722 Eigenvalues --- 0.01783 0.01830 0.02009 0.02105 0.02211 Eigenvalues --- 0.02326 0.02419 0.02690 0.02731 0.04935 Eigenvalues --- 0.05244 0.10704 0.11177 0.12170 0.15160 Eigenvalues --- 0.15550 0.15868 0.15985 0.16045 0.18574 Eigenvalues --- 0.20071 0.21581 0.22322 0.22674 0.24641 Eigenvalues --- 0.25050 0.29291 0.30102 0.33307 0.34614 Eigenvalues --- 0.35282 0.35396 0.35618 0.36009 0.36167 Eigenvalues --- 0.36294 0.36433 0.38496 0.39520 0.40599 Eigenvalues --- 0.42744 0.43742 0.44594 0.46894 0.47510 Eigenvalues --- 0.49803 0.51076 0.52313 0.54204 0.86656 Eigenvalues --- 0.910121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70744503D-06 EMin= 4.05902818D-03 Quartic linear search produced a step of -0.05565. Iteration 1 RMS(Cart)= 0.00457820 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65881 0.00007 -0.00005 0.00018 0.00013 2.65894 R2 2.62629 0.00007 0.00006 0.00011 0.00016 2.62646 R3 2.05201 -0.00005 0.00000 -0.00011 -0.00011 2.05190 R4 2.77914 0.00020 0.00047 0.00016 0.00063 2.77977 R5 2.65812 0.00009 -0.00011 0.00027 0.00015 2.65827 R6 2.58641 0.00007 -0.00010 0.00019 0.00008 2.58649 R7 2.72645 0.00011 -0.00005 0.00035 0.00030 2.72675 R8 2.56748 -0.00004 0.00011 -0.00018 -0.00007 2.56741 R9 2.03994 -0.00001 0.00005 -0.00007 -0.00002 2.03991 R10 2.57948 0.00001 0.00003 -0.00003 0.00001 2.57949 R11 2.56678 -0.00003 0.00010 -0.00017 -0.00008 2.56670 R12 2.03932 -0.00000 0.00001 -0.00001 -0.00001 2.03931 R13 2.04313 -0.00000 0.00003 -0.00004 -0.00001 2.04312 R14 2.63520 -0.00006 0.00000 -0.00016 -0.00015 2.63505 R15 2.04656 0.00002 0.00001 0.00003 0.00004 2.04661 R16 2.63364 0.00014 -0.00001 0.00027 0.00027 2.63391 R17 2.77552 -0.00003 0.00011 -0.00012 -0.00001 2.77551 R18 2.62774 -0.00012 0.00008 -0.00040 -0.00032 2.62742 R19 2.04658 0.00001 0.00000 0.00002 0.00002 2.04660 R20 2.05185 0.00001 -0.00000 0.00005 0.00005 2.05190 R21 2.32720 0.00002 -0.00002 0.00002 -0.00000 2.32720 R22 2.32726 0.00001 -0.00001 0.00000 -0.00001 2.32725 A1 2.11156 0.00007 -0.00005 0.00045 0.00039 2.11195 A2 2.08394 0.00001 -0.00002 0.00014 0.00012 2.08406 A3 2.08762 -0.00008 0.00008 -0.00059 -0.00051 2.08711 A4 2.10292 0.00014 -0.00005 0.00065 0.00065 2.10357 A5 2.07090 -0.00010 0.00013 -0.00064 -0.00049 2.07041 A6 2.10841 0.00000 -0.00004 0.00001 0.00001 2.10843 A7 2.21270 0.00012 0.00002 0.00077 0.00083 2.21353 A8 2.22946 0.00001 -0.00005 -0.00023 -0.00024 2.22922 A9 1.83814 -0.00005 0.00019 -0.00044 -0.00023 1.83791 A10 1.93518 0.00003 -0.00010 0.00030 0.00020 1.93538 A11 2.32197 0.00005 0.00005 0.00025 0.00030 2.32227 A12 2.02562 -0.00008 0.00006 -0.00059 -0.00053 2.02509 A13 1.86580 -0.00000 0.00000 -0.00006 -0.00005 1.86574 A14 1.92841 0.00004 0.00003 0.00001 0.00004 1.92846 A15 2.01895 -0.00000 -0.00000 0.00007 0.00006 2.01901 A16 2.33578 -0.00003 -0.00004 -0.00006 -0.00010 2.33568 A17 1.85702 -0.00001 -0.00012 0.00019 0.00007 1.85710 A18 2.21255 0.00002 -0.00002 0.00007 0.00005 2.21260 A19 2.21303 -0.00001 0.00015 -0.00023 -0.00008 2.21295 A20 2.07349 -0.00002 -0.00006 -0.00007 -0.00012 2.07337 A21 2.12380 0.00002 0.00003 0.00008 0.00011 2.12391 A22 2.08581 0.00000 0.00003 -0.00001 0.00003 2.08584 A23 2.12539 -0.00002 0.00008 -0.00022 -0.00014 2.12526 A24 2.07879 0.00003 -0.00004 0.00014 0.00009 2.07888 A25 2.07900 -0.00000 -0.00004 0.00009 0.00005 2.07905 A26 2.07279 0.00003 -0.00005 0.00018 0.00013 2.07292 A27 2.08658 -0.00005 0.00001 -0.00020 -0.00020 2.08638 A28 2.12376 0.00002 0.00004 0.00003 0.00008 2.12384 A29 2.11215 0.00005 -0.00006 0.00031 0.00025 2.11240 A30 2.08232 0.00001 -0.00002 0.00011 0.00009 2.08242 A31 2.08853 -0.00006 0.00009 -0.00043 -0.00034 2.08819 A32 2.05474 -0.00004 -0.00002 -0.00011 -0.00012 2.05462 A33 2.05447 0.00003 -0.00001 0.00009 0.00008 2.05455 A34 2.17398 0.00001 0.00003 0.00001 0.00004 2.17402 D1 -3.10786 -0.00053 -0.00216 -0.00094 -0.00310 -3.11096 D2 -0.01269 0.00044 0.00171 -0.00047 0.00124 -0.01146 D3 0.02219 -0.00060 -0.00220 -0.00161 -0.00381 0.01838 D4 3.11736 0.00037 0.00167 -0.00114 0.00053 3.11789 D5 0.01183 -0.00020 -0.00082 -0.00023 -0.00105 0.01077 D6 3.13974 -0.00012 -0.00048 0.00044 -0.00004 3.13970 D7 -3.11820 -0.00013 -0.00079 0.00044 -0.00035 -3.11855 D8 0.00972 -0.00005 -0.00044 0.00111 0.00066 0.01038 D9 2.30383 0.00250 0.00000 0.00000 0.00000 2.30383 D10 -0.74400 0.00132 -0.00456 -0.00159 -0.00615 -0.75015 D11 -0.79033 0.00152 -0.00395 -0.00046 -0.00441 -0.79475 D12 2.44503 0.00033 -0.00851 -0.00206 -0.01057 2.43446 D13 0.00445 -0.00043 -0.00161 0.00087 -0.00074 0.00371 D14 3.12566 -0.00038 -0.00104 0.00058 -0.00047 3.12519 D15 3.09947 0.00054 0.00227 0.00135 0.00362 3.10310 D16 -0.06251 0.00060 0.00284 0.00106 0.00390 -0.05861 D17 -3.08185 -0.00053 -0.00198 -0.00154 -0.00351 -3.08537 D18 0.02684 -0.00059 -0.00161 -0.00317 -0.00477 0.02207 D19 -0.01711 0.00044 0.00176 -0.00023 0.00152 -0.01559 D20 3.09159 0.00038 0.00212 -0.00186 0.00026 3.09185 D21 3.08362 0.00054 0.00196 0.00169 0.00364 3.08726 D22 -0.09286 0.00063 0.00257 0.00253 0.00509 -0.08776 D23 0.01986 -0.00045 -0.00183 0.00031 -0.00151 0.01834 D24 3.12657 -0.00036 -0.00122 0.00115 -0.00006 3.12651 D25 0.00777 -0.00026 -0.00101 0.00007 -0.00094 0.00683 D26 -3.10706 -0.00021 -0.00131 0.00138 0.00008 -3.10699 D27 0.00570 -0.00005 -0.00023 0.00014 -0.00009 0.00561 D28 -3.12737 0.00011 0.00040 -0.00127 -0.00087 -3.12824 D29 -0.01598 0.00031 0.00129 -0.00029 0.00100 -0.01498 D30 -3.12268 0.00022 0.00068 -0.00114 -0.00045 -3.12313 D31 3.11496 0.00012 0.00049 0.00148 0.00198 3.11694 D32 0.00826 0.00003 -0.00011 0.00063 0.00052 0.00878 D33 -0.00271 -0.00006 -0.00020 0.00057 0.00037 -0.00234 D34 3.13840 0.00002 0.00006 0.00034 0.00041 3.13881 D35 -3.13094 -0.00014 -0.00053 -0.00008 -0.00061 -3.13155 D36 0.01018 -0.00006 -0.00027 -0.00031 -0.00058 0.00960 D37 -0.00529 0.00007 0.00029 -0.00019 0.00011 -0.00519 D38 -3.13648 0.00012 0.00037 -0.00059 -0.00022 -3.13670 D39 3.13678 -0.00001 0.00003 0.00004 0.00008 3.13685 D40 0.00560 0.00004 0.00011 -0.00036 -0.00025 0.00534 D41 -3.13642 -0.00004 -0.00015 0.00018 0.00003 -3.13639 D42 0.00466 -0.00004 -0.00014 0.00023 0.00009 0.00475 D43 0.00470 0.00004 0.00011 -0.00004 0.00006 0.00477 D44 -3.13740 0.00004 0.00012 0.00001 0.00013 -3.13728 D45 0.00433 0.00018 0.00063 -0.00055 0.00008 0.00442 D46 -3.11680 0.00012 0.00006 -0.00026 -0.00020 -3.11700 D47 3.13528 0.00013 0.00055 -0.00013 0.00042 3.13570 D48 0.01415 0.00007 -0.00002 0.00015 0.00014 0.01429 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.015005 0.001800 NO RMS Displacement 0.004577 0.001200 NO Predicted change in Energy=-2.193255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290160 -0.541242 0.425206 2 6 0 -0.004537 0.321202 1.499634 3 6 0 1.223563 0.148067 2.290587 4 6 0 2.116818 1.123441 2.642873 5 8 0 3.172299 0.593934 3.314747 6 6 0 2.959797 -0.752332 3.389945 7 6 0 1.796065 -1.085180 2.773698 8 1 0 1.366721 -2.074030 2.691371 9 1 0 3.716248 -1.316672 3.913279 10 1 0 2.151686 2.188321 2.469437 11 6 0 -1.429256 -0.364661 -0.351320 12 6 0 -2.285465 0.695669 -0.056393 13 6 0 -2.029191 1.575524 0.993780 14 6 0 -0.890445 1.380586 1.767338 15 1 0 -0.689026 2.043684 2.603241 16 1 0 -2.721174 2.384284 1.193752 17 7 0 -3.489364 0.890831 -0.874758 18 8 0 -4.224568 1.838447 -0.595316 19 8 0 -3.692953 0.095685 -1.792882 20 1 0 -1.658994 -1.020713 -1.181827 21 1 0 0.396569 -1.349743 0.193417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407049 0.000000 3 C 2.499230 1.470989 0.000000 4 C 3.671888 2.539828 1.368709 0.000000 5 O 4.650451 3.668965 2.246169 1.358614 0.000000 6 C 4.404140 3.676006 2.243616 2.187979 1.365007 7 C 3.188043 2.615974 1.442932 2.235622 2.237449 8 H 3.198468 3.006280 2.262484 3.284633 3.281271 9 H 5.368357 4.727849 3.315429 3.182179 2.074738 10 H 4.194283 3.012631 2.248564 1.079475 2.073227 11 C 1.389861 2.434392 3.778890 4.873836 5.960978 12 C 2.396482 2.786410 4.256930 5.181614 6.415772 13 C 2.797893 2.434838 3.781500 4.484782 5.779784 14 C 2.419728 1.406696 2.502383 3.142660 4.418052 15 H 3.403641 2.157178 2.710925 2.953164 4.185433 16 H 3.880617 3.424907 4.665261 5.205366 6.514368 17 N 3.738402 4.255143 5.725626 6.622470 7.875142 18 O 4.709984 4.949699 6.392805 7.156136 8.458785 19 O 4.111519 4.949337 6.391368 7.381439 8.571337 20 H 2.164753 3.424646 4.661849 5.786405 6.794679 21 H 1.085816 2.158506 2.706562 3.882748 4.607089 6 7 8 9 10 6 C 0.000000 7 C 1.358241 0.000000 8 H 2.184669 1.081174 0.000000 9 H 1.079156 2.244846 2.754437 0.000000 10 H 3.185564 3.306789 4.339707 4.100916 0.000000 11 C 5.780237 4.548361 4.471846 6.750507 5.224704 12 C 6.441018 5.276337 5.344147 7.471839 5.319412 13 C 6.004208 4.987990 5.266239 7.063876 4.475803 14 C 4.691114 3.782870 4.228831 5.753424 3.224894 15 H 4.663745 3.999316 4.603198 5.693386 2.847538 16 H 6.850916 5.910910 6.231397 7.907800 5.040886 17 N 7.904388 6.719496 6.714853 8.928562 6.684951 18 O 8.614496 7.493056 7.574451 9.661199 7.083202 19 O 8.475842 7.237224 7.100457 9.457869 7.530358 20 H 6.504333 5.252406 5.026539 7.412215 6.176643 21 H 4.140631 2.947276 2.775890 4.985854 4.558356 11 12 13 14 15 11 C 0.000000 12 C 1.394409 0.000000 13 C 2.435885 1.393803 0.000000 14 C 2.797306 2.396078 1.390372 0.000000 15 H 3.882975 3.382220 2.146061 1.085818 0.000000 16 H 3.407785 2.145722 1.083015 2.165174 2.496455 17 N 2.468662 1.468735 2.468268 3.738304 4.611663 18 O 3.567491 2.314412 2.722873 4.111952 4.772100 19 O 2.722929 2.314389 3.567004 4.709585 5.669583 20 H 1.083017 2.145935 3.407457 3.880011 4.965693 21 H 2.144939 3.382221 3.883565 3.404164 4.301293 16 17 18 19 20 16 H 0.000000 17 N 2.664442 0.000000 18 O 2.399770 1.231499 0.000000 19 O 3.886132 1.231526 2.180367 0.000000 20 H 4.285511 2.664310 3.885996 2.399317 0.000000 21 H 4.966281 4.611036 5.669353 4.770622 2.494974 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7834293 0.2981379 0.2755236 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.0331940081 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.11D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000553 0.000402 0.000057 Rot= 1.000000 -0.000124 -0.000120 -0.000167 Ang= -0.03 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) = -665.580771134 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001177990 -0.001491032 0.001609836 2 6 0.001042309 0.002471387 -0.001044430 3 6 0.001625308 -0.001440895 -0.002862913 4 6 -0.001445222 0.000458373 0.002299033 5 8 -0.000013530 -0.000017852 -0.000000489 6 6 0.000002213 0.000038214 -0.000002765 7 6 0.000019392 -0.000035985 0.000016731 8 1 -0.000005709 -0.000000544 -0.000006323 9 1 -0.000005252 -0.000010028 -0.000003643 10 1 0.000007518 0.000006806 0.000010122 11 6 -0.000034709 0.000023617 -0.000006117 12 6 -0.000025865 -0.000036999 -0.000053702 13 6 0.000015892 0.000033563 0.000040004 14 6 -0.000026442 0.000016667 0.000002170 15 1 0.000006884 0.000000322 -0.000005066 16 1 -0.000011867 -0.000005092 -0.000013219 17 7 0.000026905 -0.000009261 0.000015924 18 8 -0.000010497 0.000015822 0.000007010 19 8 0.000004720 -0.000003044 -0.000001140 20 1 0.000004414 -0.000004870 0.000004847 21 1 0.000001527 -0.000009169 -0.000005870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862913 RMS 0.000745387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002433998 RMS 0.000366473 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 12 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.14D-06 DEPred=-2.19D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.8300D+00 5.3373D-02 Trust test= 9.77D-01 RLast= 1.78D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00406 0.00924 0.01423 0.01566 0.01722 Eigenvalues --- 0.01783 0.01830 0.02017 0.02106 0.02213 Eigenvalues --- 0.02326 0.02420 0.02690 0.02733 0.04941 Eigenvalues --- 0.05240 0.10721 0.11177 0.12209 0.15059 Eigenvalues --- 0.15535 0.15867 0.15972 0.16047 0.18465 Eigenvalues --- 0.19840 0.21583 0.22334 0.22678 0.24609 Eigenvalues --- 0.25071 0.29315 0.30062 0.33311 0.34763 Eigenvalues --- 0.35295 0.35381 0.35618 0.35997 0.36176 Eigenvalues --- 0.36272 0.36445 0.38285 0.39609 0.40429 Eigenvalues --- 0.42877 0.43814 0.44465 0.46900 0.47660 Eigenvalues --- 0.49798 0.51128 0.52268 0.54287 0.86654 Eigenvalues --- 0.910141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.18714507D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99166 0.00834 Iteration 1 RMS(Cart)= 0.00015950 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65894 -0.00006 -0.00000 -0.00012 -0.00012 2.65882 R2 2.62646 0.00003 -0.00000 0.00006 0.00006 2.62652 R3 2.05190 0.00001 0.00000 0.00002 0.00002 2.05192 R4 2.77977 -0.00002 -0.00001 -0.00007 -0.00008 2.77969 R5 2.65827 0.00003 -0.00000 0.00009 0.00009 2.65836 R6 2.58649 -0.00003 -0.00000 -0.00002 -0.00002 2.58646 R7 2.72675 0.00001 -0.00000 0.00006 0.00006 2.72681 R8 2.56741 0.00000 0.00000 -0.00000 -0.00000 2.56741 R9 2.03991 0.00001 0.00000 0.00001 0.00001 2.03992 R10 2.57949 -0.00000 -0.00000 -0.00004 -0.00004 2.57945 R11 2.56670 -0.00000 0.00000 -0.00002 -0.00002 2.56669 R12 2.03931 -0.00000 0.00000 0.00000 0.00000 2.03931 R13 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R14 2.63505 -0.00001 0.00000 -0.00004 -0.00004 2.63501 R15 2.04661 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R16 2.63391 0.00004 -0.00000 0.00009 0.00009 2.63399 R17 2.77551 -0.00003 0.00000 -0.00007 -0.00007 2.77543 R18 2.62742 0.00000 0.00000 -0.00003 -0.00003 2.62740 R19 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04661 R20 2.05190 -0.00000 -0.00000 0.00000 0.00000 2.05190 R21 2.32720 0.00002 0.00000 0.00003 0.00003 2.32722 R22 2.32725 0.00000 0.00000 0.00000 0.00000 2.32725 A1 2.11195 -0.00001 -0.00000 0.00001 0.00001 2.11196 A2 2.08406 0.00001 -0.00000 0.00003 0.00002 2.08408 A3 2.08711 0.00000 0.00000 -0.00004 -0.00003 2.08708 A4 2.10357 -0.00000 -0.00001 0.00003 0.00002 2.10359 A5 2.07041 0.00003 0.00000 -0.00002 -0.00002 2.07040 A6 2.10843 0.00000 -0.00000 -0.00001 -0.00001 2.10842 A7 2.21353 0.00002 -0.00001 0.00004 0.00003 2.21356 A8 2.22922 -0.00000 0.00000 -0.00006 -0.00005 2.22917 A9 1.83791 0.00005 0.00000 0.00001 0.00001 1.83793 A10 1.93538 -0.00003 -0.00000 -0.00002 -0.00002 1.93536 A11 2.32227 0.00002 -0.00000 0.00009 0.00009 2.32236 A12 2.02509 0.00001 0.00000 -0.00007 -0.00006 2.02503 A13 1.86574 0.00002 0.00000 0.00002 0.00002 1.86576 A14 1.92846 0.00001 -0.00000 0.00002 0.00002 1.92848 A15 2.01901 0.00001 -0.00000 0.00007 0.00007 2.01908 A16 2.33568 -0.00002 0.00000 -0.00009 -0.00009 2.33559 A17 1.85710 -0.00003 -0.00000 -0.00004 -0.00004 1.85706 A18 2.21260 0.00002 -0.00000 -0.00006 -0.00006 2.21254 A19 2.21295 0.00002 0.00000 0.00010 0.00010 2.21305 A20 2.07337 0.00001 0.00000 0.00002 0.00002 2.07340 A21 2.12391 -0.00001 -0.00000 -0.00005 -0.00005 2.12386 A22 2.08584 0.00001 -0.00000 0.00003 0.00003 2.08586 A23 2.12526 -0.00000 0.00000 -0.00002 -0.00002 2.12523 A24 2.07888 0.00001 -0.00000 0.00006 0.00006 2.07894 A25 2.07905 -0.00001 -0.00000 -0.00003 -0.00004 2.07901 A26 2.07292 -0.00001 -0.00000 -0.00002 -0.00002 2.07289 A27 2.08638 -0.00002 0.00000 -0.00013 -0.00013 2.08626 A28 2.12384 0.00002 -0.00000 0.00015 0.00015 2.12399 A29 2.11240 -0.00001 -0.00000 0.00003 0.00003 2.11243 A30 2.08242 0.00000 -0.00000 -0.00005 -0.00005 2.08237 A31 2.08819 0.00001 0.00000 0.00003 0.00003 2.08822 A32 2.05462 -0.00000 0.00000 0.00001 0.00001 2.05462 A33 2.05455 -0.00001 -0.00000 -0.00001 -0.00001 2.05454 A34 2.17402 0.00001 -0.00000 0.00001 0.00001 2.17402 D1 -3.11096 -0.00048 0.00003 -0.00020 -0.00017 -3.11113 D2 -0.01146 0.00041 -0.00001 -0.00016 -0.00017 -0.01162 D3 0.01838 -0.00053 0.00003 -0.00002 0.00001 0.01840 D4 3.11789 0.00035 -0.00000 0.00002 0.00002 3.11791 D5 0.01077 -0.00017 0.00001 0.00009 0.00010 0.01087 D6 3.13970 -0.00011 0.00000 0.00019 0.00020 3.13990 D7 -3.11855 -0.00012 0.00000 -0.00009 -0.00009 -3.11864 D8 0.01038 -0.00006 -0.00001 0.00002 0.00001 0.01039 D9 2.30383 0.00243 -0.00000 0.00000 0.00000 2.30384 D10 -0.75015 0.00134 0.00005 0.00008 0.00013 -0.75001 D11 -0.79475 0.00153 0.00004 -0.00004 -0.00000 -0.79475 D12 2.43446 0.00044 0.00009 0.00004 0.00013 2.43459 D13 0.00371 -0.00041 0.00001 0.00011 0.00012 0.00383 D14 3.12519 -0.00035 0.00000 0.00020 0.00020 3.12539 D15 3.10310 0.00048 -0.00003 0.00015 0.00012 3.10322 D16 -0.05861 0.00053 -0.00003 0.00024 0.00020 -0.05841 D17 -3.08537 -0.00051 0.00003 0.00004 0.00007 -3.08530 D18 0.02207 -0.00053 0.00004 0.00027 0.00031 0.02238 D19 -0.01559 0.00039 -0.00001 -0.00003 -0.00005 -0.01563 D20 3.09185 0.00037 -0.00000 0.00020 0.00020 3.09205 D21 3.08726 0.00052 -0.00003 -0.00006 -0.00009 3.08717 D22 -0.08776 0.00057 -0.00004 0.00004 -0.00001 -0.08777 D23 0.01834 -0.00039 0.00001 0.00001 0.00002 0.01836 D24 3.12651 -0.00034 0.00000 0.00010 0.00010 3.12661 D25 0.00683 -0.00023 0.00001 0.00005 0.00006 0.00689 D26 -3.10699 -0.00022 -0.00000 -0.00015 -0.00015 -3.10713 D27 0.00561 -0.00003 0.00000 -0.00004 -0.00004 0.00556 D28 -3.12824 0.00012 0.00001 -0.00010 -0.00009 -3.12833 D29 -0.01498 0.00027 -0.00001 0.00002 0.00002 -0.01496 D30 -3.12313 0.00021 0.00000 -0.00007 -0.00006 -3.12319 D31 3.11694 0.00008 -0.00002 0.00009 0.00007 3.11701 D32 0.00878 0.00002 -0.00000 -0.00000 -0.00001 0.00877 D33 -0.00234 -0.00006 -0.00000 0.00003 0.00003 -0.00231 D34 3.13881 0.00001 -0.00000 0.00002 0.00002 3.13883 D35 -3.13155 -0.00013 0.00001 -0.00008 -0.00007 -3.13162 D36 0.00960 -0.00005 0.00000 -0.00008 -0.00008 0.00952 D37 -0.00519 0.00006 -0.00000 -0.00007 -0.00007 -0.00526 D38 -3.13670 0.00013 0.00000 -0.00004 -0.00004 -3.13674 D39 3.13685 -0.00001 -0.00000 -0.00007 -0.00007 3.13679 D40 0.00534 0.00005 0.00000 -0.00004 -0.00003 0.00531 D41 -3.13639 -0.00004 -0.00000 -0.00015 -0.00015 -3.13654 D42 0.00475 -0.00004 -0.00000 -0.00016 -0.00016 0.00459 D43 0.00477 0.00004 -0.00000 -0.00016 -0.00016 0.00461 D44 -3.13728 0.00004 -0.00000 -0.00016 -0.00016 -3.13744 D45 0.00442 0.00018 -0.00000 0.00000 -0.00000 0.00442 D46 -3.11700 0.00012 0.00000 -0.00008 -0.00008 -3.11708 D47 3.13570 0.00011 -0.00000 -0.00003 -0.00003 3.13567 D48 0.01429 0.00005 -0.00000 -0.00011 -0.00012 0.01417 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-2.835112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 -DE/DX = -0.0001 ! ! R2 R(1,11) 1.3899 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.471 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4067 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3687 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4429 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3586 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.365 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3582 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0792 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0812 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3938 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4687 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3904 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0858 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2315 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2315 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.0059 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.4078 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.5826 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5256 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.6258 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.8039 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.8259 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7252 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.3047 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.889 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.0562 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0293 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8992 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4924 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6807 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8248 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.4038 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.7729 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.7926 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.7954 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6908 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5098 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.7682 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.111 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.1208 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.7694 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.541 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.687 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.0317 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.3138 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.6446 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7209 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7171 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.562 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -178.245 -DE/DX = -0.0005 ! ! D2 D(11,1,2,14) -0.6565 -DE/DX = 0.0004 ! ! D3 D(21,1,2,3) 1.0533 -DE/DX = -0.0005 ! ! D4 D(21,1,2,14) 178.6418 -DE/DX = 0.0004 ! ! D5 D(2,1,11,12) 0.6173 -DE/DX = -0.0002 ! ! D6 D(2,1,11,20) 179.8917 -DE/DX = -0.0001 ! ! D7 D(21,1,11,12) -178.6798 -DE/DX = -0.0001 ! ! D8 D(21,1,11,20) 0.5946 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) 132.0 -DE/DX = 0.0024 ! ! D10 D(1,2,3,7) -42.9803 -DE/DX = 0.0013 ! ! D11 D(14,2,3,4) -45.5356 -DE/DX = 0.0015 ! ! D12 D(14,2,3,7) 139.4841 -DE/DX = 0.0004 ! ! D13 D(1,2,14,13) 0.2128 -DE/DX = -0.0004 ! ! D14 D(1,2,14,15) 179.0604 -DE/DX = -0.0003 ! ! D15 D(3,2,14,13) 177.7943 -DE/DX = 0.0005 ! ! D16 D(3,2,14,15) -3.3581 -DE/DX = 0.0005 ! ! D17 D(2,3,4,5) -176.7785 -DE/DX = -0.0005 ! ! D18 D(2,3,4,10) 1.2644 -DE/DX = -0.0005 ! ! D19 D(7,3,4,5) -0.8931 -DE/DX = 0.0004 ! ! D20 D(7,3,4,10) 177.1498 -DE/DX = 0.0004 ! ! D21 D(2,3,7,6) 176.8868 -DE/DX = 0.0005 ! ! D22 D(2,3,7,8) -5.0285 -DE/DX = 0.0006 ! ! D23 D(4,3,7,6) 1.051 -DE/DX = -0.0004 ! ! D24 D(4,3,7,8) 179.1356 -DE/DX = -0.0003 ! ! D25 D(3,4,5,6) 0.3915 -DE/DX = -0.0002 ! ! D26 D(10,4,5,6) -178.0171 -DE/DX = -0.0002 ! ! D27 D(4,5,6,7) 0.3213 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.2347 -DE/DX = 0.0001 ! ! D29 D(5,6,7,3) -0.8581 -DE/DX = 0.0003 ! ! D30 D(5,6,7,8) -178.9422 -DE/DX = 0.0002 ! ! D31 D(9,6,7,3) 178.5872 -DE/DX = 0.0001 ! ! D32 D(9,6,7,8) 0.5031 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.134 -DE/DX = -0.0001 ! ! D34 D(1,11,12,17) 179.8404 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.4246 -DE/DX = -0.0001 ! ! D36 D(20,11,12,17) 0.5498 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) -0.2971 -DE/DX = 0.0001 ! ! D38 D(11,12,13,16) -179.7194 -DE/DX = 0.0001 ! ! D39 D(17,12,13,14) 179.7285 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.3062 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) -179.7019 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.2721 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.2731 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.7528 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.253 -DE/DX = 0.0002 ! ! D46 D(12,13,14,15) -178.5908 -DE/DX = 0.0001 ! ! D47 D(16,13,14,2) 179.6624 -DE/DX = 0.0001 ! ! D48 D(16,13,14,15) 0.8185 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03046437 RMS(Int)= 0.01559801 Iteration 2 RMS(Cart)= 0.00159757 RMS(Int)= 0.01557989 Iteration 3 RMS(Cart)= 0.00001573 RMS(Int)= 0.01557989 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.01557989 Iteration 1 RMS(Cart)= 0.01837521 RMS(Int)= 0.00896760 Iteration 2 RMS(Cart)= 0.01058488 RMS(Int)= 0.01000278 Iteration 3 RMS(Cart)= 0.00609398 RMS(Int)= 0.01136543 Iteration 4 RMS(Cart)= 0.00350771 RMS(Int)= 0.01232204 Iteration 5 RMS(Cart)= 0.00201889 RMS(Int)= 0.01291622 Iteration 6 RMS(Cart)= 0.00116194 RMS(Int)= 0.01327053 Iteration 7 RMS(Cart)= 0.00066873 RMS(Int)= 0.01347817 Iteration 8 RMS(Cart)= 0.00038487 RMS(Int)= 0.01359885 Iteration 9 RMS(Cart)= 0.00022150 RMS(Int)= 0.01366868 Iteration 10 RMS(Cart)= 0.00012748 RMS(Int)= 0.01370899 Iteration 11 RMS(Cart)= 0.00007336 RMS(Int)= 0.01373223 Iteration 12 RMS(Cart)= 0.00004222 RMS(Int)= 0.01374562 Iteration 13 RMS(Cart)= 0.00002430 RMS(Int)= 0.01375333 Iteration 14 RMS(Cart)= 0.00001398 RMS(Int)= 0.01375777 Iteration 15 RMS(Cart)= 0.00000805 RMS(Int)= 0.01376032 Iteration 16 RMS(Cart)= 0.00000463 RMS(Int)= 0.01376179 Iteration 17 RMS(Cart)= 0.00000267 RMS(Int)= 0.01376264 Iteration 18 RMS(Cart)= 0.00000153 RMS(Int)= 0.01376313 Iteration 19 RMS(Cart)= 0.00000088 RMS(Int)= 0.01376341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297973 -0.557810 0.423695 2 6 0 0.035807 0.350391 1.445387 3 6 0 1.254223 0.158520 2.246879 4 6 0 2.079138 1.136784 2.733746 5 8 0 3.119765 0.594524 3.418749 6 6 0 2.952811 -0.760671 3.387076 7 6 0 1.830773 -1.086240 2.693603 8 1 0 1.433162 -2.079138 2.533497 9 1 0 3.697977 -1.335694 3.914976 10 1 0 2.073762 2.213699 2.653541 11 6 0 -1.452957 -0.392611 -0.331654 12 6 0 -2.285756 0.691627 -0.057006 13 6 0 -1.994151 1.602794 0.956911 14 6 0 -0.839873 1.419047 1.709966 15 1 0 -0.615590 2.101309 2.524420 16 1 0 -2.674092 2.423690 1.148658 17 7 0 -3.506917 0.874043 -0.852399 18 8 0 -4.222682 1.841111 -0.589389 19 8 0 -3.743435 0.049492 -1.736206 20 1 0 -1.715206 -1.078828 -1.127603 21 1 0 0.365845 -1.390937 0.212966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407158 0.000000 3 C 2.499288 1.470966 0.000000 4 C 3.722720 2.540371 1.369133 0.000000 5 O 4.688194 3.669408 2.245802 1.358742 0.000000 6 C 4.403451 3.676074 2.242802 2.188716 1.365807 7 C 3.156467 2.616075 1.442705 2.237215 2.238818 8 H 3.124506 3.006525 2.263025 3.286265 3.282799 9 H 5.363000 4.727921 3.314688 3.182623 2.075165 10 H 4.275348 3.014102 2.249617 1.079911 2.073980 11 C 1.389903 2.434409 3.779074 4.920511 5.995811 12 C 2.396549 2.786268 4.257176 5.199882 6.427283 13 C 2.798133 2.434718 3.781783 4.468332 5.764494 14 C 2.419940 1.406713 2.502487 3.106191 4.390730 15 H 3.403651 2.157393 2.710657 2.869789 4.125907 16 H 3.880831 3.424934 4.665699 5.173184 6.485981 17 N 3.738440 4.254989 5.725902 6.643304 7.888837 18 O 4.710042 4.949474 6.393123 7.159067 8.457582 19 O 4.111593 4.949318 6.391670 7.420582 8.600823 20 H 2.164840 3.424762 4.662153 5.849445 6.844441 21 H 1.085893 2.158706 2.706812 3.959681 4.669387 6 7 8 9 10 6 C 0.000000 7 C 1.358628 0.000000 8 H 2.185471 1.081469 0.000000 9 H 1.079168 2.245090 2.755101 0.000000 10 H 3.187110 3.309115 4.342030 4.102131 0.000000 11 C 5.777128 4.518427 4.402630 6.742061 5.304902 12 C 6.435329 5.260464 5.312081 7.462690 5.354360 13 C 5.997007 4.987689 5.271501 7.055861 4.449682 14 C 4.684903 3.791616 4.252315 5.748282 3.164028 15 H 4.654953 4.021664 4.655492 5.688014 2.694794 16 H 6.841981 5.916103 6.250022 7.898655 4.985066 17 N 7.897691 6.701326 6.677571 8.917472 6.725345 18 O 8.606349 7.482763 7.557072 9.649779 7.092293 19 O 8.470189 7.210055 7.039786 9.446122 7.602201 20 H 6.501841 5.213026 4.931176 7.402441 6.284430 21 H 4.143018 2.896966 2.645307 4.981067 4.676193 11 12 13 14 15 11 C 0.000000 12 C 1.394475 0.000000 13 C 2.436172 1.394018 0.000000 14 C 2.797533 2.396228 1.390400 0.000000 15 H 3.883038 3.382369 2.146167 1.085873 0.000000 16 H 3.407939 2.145803 1.083032 2.165349 2.496814 17 N 2.468672 1.468727 2.468429 3.738431 4.611817 18 O 3.567537 2.314395 2.722901 4.112003 4.772276 19 O 2.722960 2.314493 3.567299 4.709826 5.669771 20 H 1.083145 2.146210 3.407947 3.880385 4.965853 21 H 2.145066 3.382448 3.884001 3.404522 4.301374 16 17 18 19 20 16 H 0.000000 17 N 2.664439 0.000000 18 O 2.399654 1.231550 0.000000 19 O 3.886227 1.231642 2.180543 0.000000 20 H 4.285844 2.664521 3.886278 2.399420 0.000000 21 H 4.966701 4.611228 5.669611 4.770775 2.495058 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7872864 0.2989815 0.2744531 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.0823270082 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.11D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.005345 -0.007791 0.011012 Rot= 0.999999 0.001461 -0.000187 -0.000013 Ang= 0.17 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) = -665.581411074 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117893 0.000302652 -0.000031965 2 6 -0.000407048 -0.002799213 0.003086527 3 6 -0.002451771 0.001287381 0.000497643 4 6 0.000670263 -0.000349521 -0.000097909 5 8 -0.000512343 -0.000191722 0.000278061 6 6 -0.001050655 0.000204343 0.000897025 7 6 0.002016342 0.000101990 -0.001955480 8 1 0.000534134 0.000198693 -0.000379990 9 1 0.000031702 0.000013460 -0.000080043 10 1 0.000562783 -0.000388300 -0.000439403 11 6 0.000106080 -0.000027145 0.000073639 12 6 -0.000237478 -0.000129395 -0.000378942 13 6 0.000525546 0.000017896 0.000370858 14 6 0.000429169 0.001540495 -0.001727924 15 1 -0.000217512 0.000081297 -0.000141514 16 1 -0.000027470 -0.000062239 0.000056760 17 7 0.000248957 -0.000117227 0.000135823 18 8 -0.000048556 0.000042157 -0.000015192 19 8 -0.000011896 0.000058743 0.000016766 20 1 -0.000054108 0.000020035 0.000140170 21 1 0.000011753 0.000195617 -0.000304911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086527 RMS 0.000835954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001745799 RMS 0.000401553 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00928 0.01423 0.01565 0.01722 Eigenvalues --- 0.01783 0.01830 0.02017 0.02105 0.02212 Eigenvalues --- 0.02325 0.02420 0.02690 0.02733 0.04940 Eigenvalues --- 0.05240 0.10744 0.11177 0.12217 0.15061 Eigenvalues --- 0.15535 0.15866 0.15972 0.16046 0.18510 Eigenvalues --- 0.19833 0.21593 0.22338 0.22682 0.24620 Eigenvalues --- 0.25071 0.29317 0.30064 0.33311 0.34768 Eigenvalues --- 0.35296 0.35381 0.35619 0.35997 0.36177 Eigenvalues --- 0.36272 0.36445 0.38288 0.39610 0.40433 Eigenvalues --- 0.42881 0.43813 0.44469 0.46902 0.47658 Eigenvalues --- 0.49800 0.51127 0.52269 0.54288 0.86654 Eigenvalues --- 0.910141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.56208793D-04 EMin= 4.05945398D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04036334 RMS(Int)= 0.00062726 Iteration 2 RMS(Cart)= 0.00106818 RMS(Int)= 0.00010385 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00010385 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000612 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000664 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000696 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65914 -0.00000 0.00000 0.00168 0.00172 2.66086 R2 2.62654 -0.00015 0.00000 -0.00117 -0.00118 2.62536 R3 2.05204 -0.00008 0.00000 -0.00048 -0.00048 2.05156 R4 2.77972 -0.00098 0.00000 -0.00501 -0.00501 2.77471 R5 2.65830 0.00056 0.00000 0.00126 0.00130 2.65961 R6 2.58729 0.00013 0.00000 0.00171 0.00174 2.58903 R7 2.72632 0.00015 0.00000 0.00080 0.00083 2.72715 R8 2.56765 -0.00034 0.00000 -0.00192 -0.00193 2.56572 R9 2.04074 -0.00036 0.00000 -0.00101 -0.00101 2.03973 R10 2.58100 -0.00057 0.00000 -0.00008 -0.00012 2.58088 R11 2.56743 -0.00057 0.00000 -0.00162 -0.00164 2.56580 R12 2.03933 -0.00002 0.00000 -0.00011 -0.00011 2.03922 R13 2.04368 -0.00032 0.00000 -0.00080 -0.00080 2.04288 R14 2.63518 -0.00021 0.00000 0.00009 0.00005 2.63522 R15 2.04685 -0.00010 0.00000 -0.00020 -0.00020 2.04665 R16 2.63431 0.00006 0.00000 -0.00015 -0.00019 2.63412 R17 2.77549 -0.00023 0.00000 -0.00113 -0.00113 2.77436 R18 2.62748 -0.00051 0.00000 -0.00167 -0.00167 2.62581 R19 2.04663 -0.00002 0.00000 -0.00006 -0.00006 2.04658 R20 2.05200 -0.00010 0.00000 -0.00004 -0.00004 2.05196 R21 2.32729 0.00006 0.00000 0.00006 0.00006 2.32735 R22 2.32747 -0.00005 0.00000 0.00010 0.00010 2.32757 A1 2.11179 0.00020 0.00000 0.00125 0.00133 2.11311 A2 2.08412 0.00006 0.00000 0.00091 0.00087 2.08500 A3 2.08715 -0.00026 0.00000 -0.00220 -0.00223 2.08492 A4 2.10355 -0.00001 0.00000 0.00172 0.00121 2.10476 A5 2.07055 -0.00039 0.00000 -0.00211 -0.00244 2.06812 A6 2.10858 0.00043 0.00000 0.00204 0.00152 2.11010 A7 2.21383 0.00075 0.00000 0.00233 0.00193 2.21576 A8 2.22973 -0.00010 0.00000 0.00082 0.00043 2.23016 A9 1.83961 -0.00065 0.00000 -0.00289 -0.00319 1.83642 A10 1.93432 0.00029 0.00000 0.00186 0.00187 1.93619 A11 2.32282 0.00008 0.00000 -0.00033 -0.00034 2.32248 A12 2.02555 -0.00035 0.00000 -0.00175 -0.00177 2.02378 A13 1.86573 0.00001 0.00000 -0.00001 -0.00009 1.86564 A14 1.92896 0.00000 0.00000 -0.00060 -0.00069 1.92828 A15 2.01856 0.00000 0.00000 -0.00033 -0.00033 2.01823 A16 2.33541 0.00001 0.00000 0.00123 0.00123 2.33664 A17 1.85598 0.00037 0.00000 0.00219 0.00218 1.85816 A18 2.21350 -0.00005 0.00000 0.00158 0.00157 2.21508 A19 2.21330 -0.00034 0.00000 -0.00398 -0.00399 2.20932 A20 2.07333 0.00007 0.00000 0.00055 0.00054 2.07387 A21 2.12381 -0.00000 0.00000 -0.00006 -0.00006 2.12375 A22 2.08602 -0.00007 0.00000 -0.00052 -0.00051 2.08551 A23 2.12532 -0.00012 0.00000 -0.00132 -0.00138 2.12393 A24 2.07882 0.00009 0.00000 0.00033 0.00036 2.07918 A25 2.07903 0.00003 0.00000 0.00101 0.00104 2.08007 A26 2.07283 0.00013 0.00000 0.00131 0.00130 2.07413 A27 2.08618 -0.00006 0.00000 0.00096 0.00097 2.08715 A28 2.12407 -0.00007 0.00000 -0.00224 -0.00224 2.12183 A29 2.11217 0.00012 0.00000 0.00092 0.00099 2.11316 A30 2.08267 0.00020 0.00000 0.00204 0.00199 2.08466 A31 2.08825 -0.00032 0.00000 -0.00308 -0.00313 2.08512 A32 2.05454 0.00002 0.00000 0.00016 0.00016 2.05470 A33 2.05457 0.00003 0.00000 0.00032 0.00032 2.05490 A34 2.17407 -0.00005 0.00000 -0.00048 -0.00048 2.17359 D1 3.13148 0.00035 0.00000 0.03083 0.03079 -3.12091 D2 0.02368 -0.00048 0.00000 -0.02484 -0.02481 -0.00112 D3 -0.02715 0.00034 0.00000 0.02869 0.02864 0.00150 D4 -3.13495 -0.00050 0.00000 -0.02699 -0.02695 3.12129 D5 -0.00440 0.00021 0.00000 0.01082 0.01083 0.00642 D6 3.13002 0.00016 0.00000 0.00653 0.00653 3.13655 D7 -3.12893 0.00023 0.00000 0.01294 0.01294 -3.11599 D8 0.00549 0.00018 0.00000 0.00865 0.00864 0.01414 D9 2.51327 0.00014 0.00000 0.00000 0.00000 2.51327 D10 -0.63521 0.00091 0.00000 0.05772 0.05774 -0.57747 D11 -0.66286 0.00098 0.00000 0.05682 0.05687 -0.60599 D12 2.47185 0.00175 0.00000 0.11454 0.11461 2.58645 D13 -0.03150 0.00047 0.00000 0.02478 0.02474 -0.00676 D14 3.09500 0.00036 0.00000 0.01591 0.01586 3.11086 D15 -3.13920 -0.00036 0.00000 -0.03106 -0.03103 3.11296 D16 -0.01270 -0.00047 0.00000 -0.03992 -0.03991 -0.05260 D17 -3.12934 -0.00043 0.00000 0.02048 0.02047 -3.10886 D18 -0.02391 -0.00009 0.00000 0.01249 0.01247 -0.01144 D19 0.01791 -0.00106 0.00000 -0.02686 -0.02683 -0.00892 D20 3.12333 -0.00072 0.00000 -0.03485 -0.03482 3.08851 D21 3.13179 0.00051 0.00000 -0.01967 -0.01960 3.11218 D22 -0.03848 0.00005 0.00000 -0.02731 -0.02727 -0.06575 D23 -0.01553 0.00115 0.00000 0.02826 0.02822 0.01270 D24 3.09739 0.00069 0.00000 0.02061 0.02055 3.11795 D25 -0.01337 0.00055 0.00000 0.01507 0.01509 0.00172 D26 -3.12556 0.00027 0.00000 0.02155 0.02157 -3.10399 D27 0.00283 0.00022 0.00000 0.00407 0.00406 0.00688 D28 -3.11791 -0.00025 0.00000 -0.00832 -0.00833 -3.12623 D29 0.00799 -0.00085 0.00000 -0.02021 -0.02022 -0.01223 D30 -3.10493 -0.00040 0.00000 -0.01269 -0.01270 -3.11764 D31 3.12353 -0.00026 0.00000 -0.00477 -0.00477 3.11876 D32 0.01060 0.00018 0.00000 0.00276 0.00275 0.01335 D33 -0.00793 0.00006 0.00000 0.00384 0.00384 -0.00409 D34 3.13988 -0.00001 0.00000 -0.00045 -0.00045 3.13944 D35 3.14068 0.00011 0.00000 0.00804 0.00804 -3.13447 D36 0.00530 0.00004 0.00000 0.00375 0.00375 0.00905 D37 0.00034 -0.00008 0.00000 -0.00391 -0.00391 -0.00357 D38 -3.12583 -0.00009 0.00000 -0.00654 -0.00654 -3.13237 D39 3.13571 -0.00000 0.00000 0.00037 0.00037 3.13608 D40 0.00954 -0.00002 0.00000 -0.00226 -0.00226 0.00728 D41 -3.13979 0.00004 0.00000 0.00344 0.00345 -3.13634 D42 0.00135 0.00002 0.00000 0.00333 0.00333 0.00468 D43 0.00786 -0.00003 0.00000 -0.00071 -0.00072 0.00714 D44 -3.13420 -0.00005 0.00000 -0.00083 -0.00083 -3.13502 D45 0.01973 -0.00019 0.00000 -0.01068 -0.01068 0.00905 D46 -3.10673 -0.00008 0.00000 -0.00182 -0.00184 -3.10857 D47 -3.13763 -0.00018 0.00000 -0.00796 -0.00796 3.13759 D48 0.01909 -0.00007 0.00000 0.00089 0.00088 0.01997 Item Value Threshold Converged? Maximum Force 0.001720 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.119243 0.001800 NO RMS Displacement 0.040364 0.001200 NO Predicted change in Energy=-2.878845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325018 -0.580715 0.465208 2 6 0 0.005616 0.328416 1.488348 3 6 0 1.228456 0.148969 2.281069 4 6 0 2.046862 1.134314 2.767236 5 8 0 3.110376 0.602265 3.422420 6 6 0 2.978235 -0.755483 3.356773 7 6 0 1.858235 -1.091000 2.666450 8 1 0 1.493551 -2.090850 2.476815 9 1 0 3.750203 -1.324176 3.851875 10 1 0 2.024628 2.211303 2.698994 11 6 0 -1.466734 -0.406939 -0.307054 12 6 0 -2.285189 0.694459 -0.058692 13 6 0 -1.988082 1.616392 0.943689 14 6 0 -0.847759 1.424564 1.714162 15 1 0 -0.623050 2.119229 2.517915 16 1 0 -2.652255 2.454934 1.112848 17 7 0 -3.491926 0.886080 -0.872615 18 8 0 -4.193011 1.870354 -0.634972 19 8 0 -3.732659 0.051754 -1.746125 20 1 0 -1.728020 -1.097465 -1.099442 21 1 0 0.332172 -1.421302 0.264909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408068 0.000000 3 C 2.498614 1.468313 0.000000 4 C 3.723772 2.540022 1.370055 0.000000 5 O 4.684707 3.668128 2.247172 1.357721 0.000000 6 C 4.393537 3.674549 2.244303 2.187772 1.365742 7 C 3.142046 2.614357 1.443144 2.235568 2.237520 8 H 3.103911 3.007302 2.263930 3.285145 3.280420 9 H 5.350671 4.726442 3.316142 3.181507 2.074846 10 H 4.278552 3.014521 2.249839 1.079378 2.071521 11 C 1.389281 2.435576 3.777759 4.916511 5.989775 12 C 2.396415 2.788388 4.256494 5.190954 6.421741 13 C 2.796784 2.435235 3.779951 4.454042 5.759065 14 C 2.419564 1.407403 2.501839 3.093872 4.388754 15 H 3.404721 2.159222 2.714054 2.856684 4.130106 16 H 3.879514 3.424523 4.662846 5.153905 6.478767 17 N 3.737721 4.256517 5.724601 6.632368 7.881514 18 O 4.709512 4.951215 6.392086 7.145123 8.450440 19 O 4.111207 4.951066 6.390649 7.412504 8.593255 20 H 2.164157 3.425681 4.660709 5.846518 6.837134 21 H 1.085636 2.159851 2.708132 3.966481 4.667238 6 7 8 9 10 6 C 0.000000 7 C 1.357762 0.000000 8 H 2.182158 1.081043 0.000000 9 H 1.079107 2.244805 2.751555 0.000000 10 H 3.184943 3.306653 4.340498 4.099556 0.000000 11 C 5.770863 4.512769 4.398723 6.734571 5.299163 12 C 6.439826 5.270884 5.335317 7.469496 5.336682 13 C 6.009415 5.009195 5.311863 7.073358 4.420052 14 C 4.699895 3.815406 4.292029 5.767725 3.136792 15 H 4.683685 4.060099 4.712372 5.723795 2.655460 16 H 6.858891 5.944060 6.301766 7.923093 4.944537 17 N 7.902242 6.712529 6.703415 8.924935 6.704101 18 O 8.617181 7.502438 7.596798 9.665995 7.063329 19 O 8.469196 7.213514 7.052463 9.445846 7.587430 20 H 6.490273 5.200308 4.914768 7.387684 6.281595 21 H 4.123661 2.864500 2.586430 4.955673 4.688816 11 12 13 14 15 11 C 0.000000 12 C 1.394500 0.000000 13 C 2.435166 1.393916 0.000000 14 C 2.796935 2.396303 1.389518 0.000000 15 H 3.882496 3.381062 2.143442 1.085851 0.000000 16 H 3.407624 2.146279 1.083002 2.163202 2.490901 17 N 2.468433 1.468129 2.468575 3.738047 4.609425 18 O 3.567378 2.314004 2.723670 4.111918 4.769409 19 O 2.723185 2.314232 3.567456 4.709653 5.667994 20 H 1.083040 2.145831 3.406910 3.879672 4.965214 21 H 2.142927 3.381086 3.882255 3.404633 4.303933 16 17 18 19 20 16 H 0.000000 17 N 2.666160 0.000000 18 O 2.402194 1.231580 0.000000 19 O 3.887965 1.231695 2.180342 0.000000 20 H 4.285787 2.664069 3.885854 2.399475 0.000000 21 H 4.964978 4.608872 5.667634 4.768333 2.492131 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7862542 0.2994469 0.2741624 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2206051071 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001476 -0.005883 0.005802 Rot= 0.999997 0.001214 0.001309 0.001421 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581691990 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289154 -0.000251368 0.001230665 2 6 0.000713254 0.000528885 -0.000776958 3 6 0.000790285 -0.000174283 -0.001406654 4 6 -0.000881441 -0.000117124 0.000964494 5 8 -0.000061197 -0.000128967 -0.000005845 6 6 0.000000644 0.000289510 -0.000001575 7 6 0.000122741 -0.000192240 0.000151575 8 1 -0.000005556 -0.000009833 -0.000039469 9 1 -0.000028848 -0.000070860 -0.000044986 10 1 0.000066744 0.000043276 0.000113883 11 6 -0.000216787 0.000162724 -0.000051174 12 6 -0.000186023 -0.000301113 -0.000380434 13 6 0.000051651 0.000273261 0.000324994 14 6 -0.000131447 -0.000002182 -0.000068041 15 1 0.000036545 0.000030954 -0.000069887 16 1 -0.000106695 -0.000039786 -0.000117412 17 7 0.000154017 -0.000049416 0.000083627 18 8 -0.000056890 0.000143439 0.000074791 19 8 0.000052296 -0.000044824 -0.000006811 20 1 -0.000004222 -0.000023235 0.000046940 21 1 -0.000019917 -0.000066817 -0.000021724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406654 RMS 0.000362452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001246388 RMS 0.000206504 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.81D-04 DEPred=-2.88D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.8300D+00 5.4800D-01 Trust test= 9.76D-01 RLast= 1.83D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00938 0.01443 0.01582 0.01721 Eigenvalues --- 0.01783 0.01831 0.02014 0.02111 0.02202 Eigenvalues --- 0.02327 0.02414 0.02690 0.02733 0.04944 Eigenvalues --- 0.05248 0.10727 0.11177 0.12252 0.15030 Eigenvalues --- 0.15525 0.15866 0.15967 0.16046 0.18463 Eigenvalues --- 0.19782 0.21601 0.22337 0.22680 0.24640 Eigenvalues --- 0.25067 0.29316 0.30047 0.33300 0.34758 Eigenvalues --- 0.35295 0.35380 0.35619 0.35994 0.36177 Eigenvalues --- 0.36276 0.36442 0.38236 0.39628 0.40432 Eigenvalues --- 0.42861 0.43836 0.44448 0.46899 0.47675 Eigenvalues --- 0.49800 0.51181 0.52262 0.54263 0.86657 Eigenvalues --- 0.910131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64800709D-06 EMin= 4.05996262D-03 Quartic linear search produced a step of 0.00423. Iteration 1 RMS(Cart)= 0.00151924 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66086 -0.00047 0.00001 -0.00103 -0.00102 2.65984 R2 2.62536 0.00024 -0.00000 0.00052 0.00051 2.62587 R3 2.05156 0.00004 -0.00000 0.00011 0.00010 2.05166 R4 2.77471 -0.00010 -0.00002 -0.00041 -0.00043 2.77428 R5 2.65961 0.00023 0.00001 0.00058 0.00059 2.66019 R6 2.58903 -0.00014 0.00001 -0.00019 -0.00019 2.58884 R7 2.72715 0.00015 0.00000 0.00043 0.00043 2.72758 R8 2.56572 -0.00001 -0.00001 0.00000 -0.00000 2.56572 R9 2.03973 0.00003 -0.00000 0.00007 0.00007 2.03980 R10 2.58088 -0.00016 -0.00000 -0.00040 -0.00040 2.58047 R11 2.56580 -0.00008 -0.00001 -0.00015 -0.00016 2.56564 R12 2.03922 -0.00000 -0.00000 0.00000 0.00000 2.03922 R13 2.04288 0.00002 -0.00000 0.00005 0.00005 2.04293 R14 2.63522 -0.00013 0.00000 -0.00034 -0.00034 2.63488 R15 2.04665 -0.00002 -0.00000 -0.00004 -0.00004 2.04661 R16 2.63412 0.00017 -0.00000 0.00056 0.00056 2.63467 R17 2.77436 -0.00020 -0.00000 -0.00048 -0.00048 2.77388 R18 2.62581 0.00005 -0.00001 -0.00014 -0.00015 2.62566 R19 2.04658 0.00002 -0.00000 0.00004 0.00004 2.04662 R20 2.05196 -0.00002 -0.00000 0.00000 0.00000 2.05197 R21 2.32735 0.00016 0.00000 0.00020 0.00020 2.32755 R22 2.32757 0.00002 0.00000 0.00003 0.00003 2.32759 A1 2.11311 0.00007 0.00001 0.00026 0.00026 2.11338 A2 2.08500 0.00001 0.00000 0.00018 0.00019 2.08518 A3 2.08492 -0.00008 -0.00001 -0.00040 -0.00041 2.08450 A4 2.10476 0.00000 0.00001 0.00021 0.00021 2.10497 A5 2.06812 -0.00006 -0.00001 -0.00044 -0.00045 2.06767 A6 2.11010 0.00007 0.00001 0.00023 0.00024 2.11034 A7 2.21576 0.00008 0.00001 0.00029 0.00029 2.21605 A8 2.23016 -0.00005 0.00000 -0.00023 -0.00023 2.22993 A9 1.83642 -0.00001 -0.00001 -0.00010 -0.00011 1.83630 A10 1.93619 -0.00001 0.00001 0.00004 0.00005 1.93623 A11 2.32248 0.00013 -0.00000 0.00084 0.00084 2.32332 A12 2.02378 -0.00011 -0.00001 -0.00080 -0.00081 2.02297 A13 1.86564 0.00005 -0.00000 0.00004 0.00004 1.86568 A14 1.92828 0.00003 -0.00000 0.00016 0.00016 1.92843 A15 2.01823 0.00007 -0.00000 0.00055 0.00054 2.01877 A16 2.33664 -0.00010 0.00001 -0.00070 -0.00070 2.33595 A17 1.85816 -0.00005 0.00001 -0.00014 -0.00013 1.85803 A18 2.21508 0.00001 0.00001 -0.00019 -0.00018 2.21489 A19 2.20932 0.00004 -0.00002 0.00037 0.00035 2.20967 A20 2.07387 0.00007 0.00000 0.00021 0.00021 2.07408 A21 2.12375 -0.00005 -0.00000 -0.00017 -0.00017 2.12358 A22 2.08551 -0.00001 -0.00000 -0.00002 -0.00003 2.08548 A23 2.12393 -0.00007 -0.00001 -0.00024 -0.00024 2.12369 A24 2.07918 0.00015 0.00000 0.00059 0.00060 2.07978 A25 2.08007 -0.00008 0.00000 -0.00036 -0.00035 2.07971 A26 2.07413 -0.00009 0.00001 -0.00030 -0.00030 2.07384 A27 2.08715 -0.00012 0.00000 -0.00100 -0.00099 2.08615 A28 2.12183 0.00021 -0.00001 0.00130 0.00129 2.12312 A29 2.11316 0.00009 0.00000 0.00051 0.00052 2.11368 A30 2.08466 -0.00004 0.00001 -0.00026 -0.00025 2.08441 A31 2.08512 -0.00005 -0.00001 -0.00024 -0.00025 2.08487 A32 2.05470 -0.00004 0.00000 -0.00009 -0.00009 2.05462 A33 2.05490 -0.00005 0.00000 -0.00014 -0.00013 2.05476 A34 2.17359 0.00009 -0.00000 0.00022 0.00022 2.17381 D1 -3.12091 -0.00028 0.00013 -0.00191 -0.00178 -3.12270 D2 -0.00112 0.00016 -0.00010 -0.00185 -0.00195 -0.00308 D3 0.00150 -0.00026 0.00012 0.00046 0.00058 0.00208 D4 3.12129 0.00019 -0.00011 0.00052 0.00041 3.12170 D5 0.00642 -0.00006 0.00005 0.00095 0.00100 0.00742 D6 3.13655 -0.00001 0.00003 0.00205 0.00208 3.13863 D7 -3.11599 -0.00009 0.00005 -0.00143 -0.00137 -3.11736 D8 0.01414 -0.00004 0.00004 -0.00032 -0.00029 0.01385 D9 2.51327 0.00125 0.00000 0.00000 0.00000 2.51327 D10 -0.57747 0.00070 0.00024 0.00131 0.00156 -0.57591 D11 -0.60599 0.00079 0.00024 -0.00006 0.00018 -0.60581 D12 2.58645 0.00024 0.00048 0.00125 0.00174 2.58819 D13 -0.00676 -0.00017 0.00010 0.00169 0.00179 -0.00497 D14 3.11086 -0.00013 0.00007 0.00232 0.00239 3.11325 D15 3.11296 0.00028 -0.00013 0.00176 0.00163 3.11458 D16 -0.05260 0.00032 -0.00017 0.00239 0.00222 -0.05038 D17 -3.10886 -0.00026 0.00009 0.00092 0.00100 -3.10786 D18 -0.01144 -0.00023 0.00005 0.00322 0.00327 -0.00817 D19 -0.00892 0.00019 -0.00011 -0.00016 -0.00028 -0.00920 D20 3.08851 0.00022 -0.00015 0.00214 0.00199 3.09050 D21 3.11218 0.00025 -0.00008 -0.00122 -0.00130 3.11088 D22 -0.06575 0.00031 -0.00012 0.00003 -0.00008 -0.06584 D23 0.01270 -0.00021 0.00012 -0.00014 -0.00002 0.01268 D24 3.11795 -0.00015 0.00009 0.00111 0.00120 3.11914 D25 0.00172 -0.00010 0.00006 0.00040 0.00047 0.00219 D26 -3.10399 -0.00013 0.00009 -0.00151 -0.00141 -3.10541 D27 0.00688 -0.00004 0.00002 -0.00049 -0.00048 0.00641 D28 -3.12623 0.00004 -0.00004 -0.00099 -0.00103 -3.12726 D29 -0.01223 0.00015 -0.00009 0.00039 0.00031 -0.01192 D30 -3.11764 0.00010 -0.00005 -0.00084 -0.00089 -3.11852 D31 3.11876 0.00006 -0.00002 0.00102 0.00100 3.11976 D32 0.01335 0.00001 0.00001 -0.00020 -0.00019 0.01316 D33 -0.00409 -0.00003 0.00002 0.00015 0.00016 -0.00393 D34 3.13944 0.00000 -0.00000 -0.00004 -0.00004 3.13939 D35 -3.13447 -0.00008 0.00003 -0.00093 -0.00090 -3.13537 D36 0.00905 -0.00005 0.00002 -0.00112 -0.00110 0.00795 D37 -0.00357 0.00002 -0.00002 -0.00030 -0.00031 -0.00388 D38 -3.13237 0.00005 -0.00003 -0.00060 -0.00063 -3.13300 D39 3.13608 -0.00001 0.00000 -0.00011 -0.00011 3.13598 D40 0.00728 0.00002 -0.00001 -0.00041 -0.00042 0.00686 D41 -3.13634 -0.00002 0.00001 -0.00087 -0.00086 -3.13720 D42 0.00468 -0.00002 0.00001 -0.00093 -0.00092 0.00377 D43 0.00714 0.00001 -0.00000 -0.00106 -0.00106 0.00608 D44 -3.13502 0.00001 -0.00000 -0.00111 -0.00112 -3.13614 D45 0.00905 0.00008 -0.00005 -0.00064 -0.00069 0.00837 D46 -3.10857 0.00004 -0.00001 -0.00127 -0.00128 -3.10985 D47 3.13759 0.00005 -0.00003 -0.00035 -0.00038 3.13721 D48 0.01997 0.00001 0.00000 -0.00098 -0.00098 0.01899 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.007491 0.001800 NO RMS Displacement 0.001519 0.001200 NO Predicted change in Energy=-1.833183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324066 -0.579628 0.465163 2 6 0 0.006173 0.329016 1.488121 3 6 0 1.228138 0.149301 2.281706 4 6 0 2.046653 1.134096 2.768530 5 8 0 3.110025 0.601464 3.423469 6 6 0 2.978045 -0.756020 3.356497 7 6 0 1.858050 -1.091158 2.666148 8 1 0 1.493678 -2.090828 2.474822 9 1 0 3.750205 -1.325626 3.850250 10 1 0 2.024431 2.211287 2.702959 11 6 0 -1.466438 -0.406766 -0.306820 12 6 0 -2.285354 0.694166 -0.058935 13 6 0 -1.988004 1.617064 0.942895 14 6 0 -0.847307 1.425716 1.712791 15 1 0 -0.621772 2.121654 2.515214 16 1 0 -2.652807 2.455398 1.110750 17 7 0 -3.492435 0.885255 -0.872013 18 8 0 -4.194050 1.869079 -0.633527 19 8 0 -3.732898 0.051041 -1.745725 20 1 0 -1.728138 -1.098485 -1.098002 21 1 0 0.332503 -1.420927 0.265518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407528 0.000000 3 C 2.498100 1.468085 0.000000 4 C 3.723259 2.539913 1.369958 0.000000 5 O 4.683965 3.667928 2.247125 1.357719 0.000000 6 C 4.392592 3.674256 2.244316 2.187632 1.365528 7 C 3.141278 2.614210 1.443373 2.235578 2.237397 8 H 3.102683 3.006974 2.264064 3.285145 3.280388 9 H 5.349300 4.726021 3.316107 3.181579 2.075006 10 H 4.279296 3.015318 2.250183 1.079414 2.071033 11 C 1.389551 2.435522 3.777621 4.916690 5.989623 12 C 2.396639 2.788873 4.256771 5.191760 6.422292 13 C 2.796851 2.435792 3.780253 4.454735 5.759739 14 C 2.419042 1.407713 2.502074 3.094290 4.389338 15 H 3.404153 2.159349 2.714198 2.856560 4.130643 16 H 3.879588 3.425505 4.663792 5.155482 6.480430 17 N 3.737979 4.256747 5.724629 6.633021 7.881889 18 O 4.709571 4.951268 6.391897 7.145667 8.450773 19 O 4.111679 4.951331 6.390754 7.413145 8.593551 20 H 2.164282 3.425438 4.660361 5.846668 6.836764 21 H 1.085691 2.159525 2.707913 3.966298 4.666620 6 7 8 9 10 6 C 0.000000 7 C 1.357677 0.000000 8 H 2.182295 1.081070 0.000000 9 H 1.079109 2.244398 2.751228 0.000000 10 H 3.184557 3.306839 4.340731 4.099309 0.000000 11 C 5.770208 4.512112 4.397258 6.733417 5.300862 12 C 6.439843 5.270793 5.334529 7.469221 5.338910 13 C 6.009879 5.009611 5.312003 7.073839 4.421602 14 C 4.700538 3.816085 4.292666 5.768513 3.137584 15 H 4.684810 4.061338 4.713997 5.725404 2.654369 16 H 6.860254 5.945179 6.302555 7.924618 4.946845 17 N 7.901974 6.712115 6.702216 8.924327 6.706310 18 O 8.616866 7.501918 7.595587 9.665485 7.065320 19 O 8.468812 7.213040 7.051079 9.444945 7.589749 20 H 6.489068 5.199002 4.912221 7.385732 6.283603 21 H 4.122517 2.863401 2.584205 4.953794 4.690066 11 12 13 14 15 11 C 0.000000 12 C 1.394317 0.000000 13 C 2.435099 1.394210 0.000000 14 C 2.796452 2.396280 1.389440 0.000000 15 H 3.882041 3.381045 2.143219 1.085853 0.000000 16 H 3.407192 2.145955 1.083024 2.163915 2.491788 17 N 2.468487 1.467875 2.468349 3.737648 4.608979 18 O 3.567363 2.313806 2.723097 4.111261 4.768598 19 O 2.723395 2.313926 3.567319 4.709321 5.667640 20 H 1.083019 2.145634 3.406904 3.879176 4.964742 21 H 2.142961 3.381134 3.882394 3.404398 4.303679 16 17 18 19 20 16 H 0.000000 17 N 2.664897 0.000000 18 O 2.400355 1.231685 0.000000 19 O 3.886770 1.231710 2.180575 0.000000 20 H 4.285287 2.664402 3.886244 2.400004 0.000000 21 H 4.965117 4.608970 5.667637 4.768572 2.491866 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7865995 0.2994472 0.2741526 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2313073816 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000078 0.000090 0.000278 Rot= 1.000000 -0.000044 -0.000003 -0.000055 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) = -665.581694125 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557038 -0.000636527 0.001002103 2 6 0.000499824 0.000950044 -0.000698293 3 6 0.000956611 -0.000306065 -0.001421689 4 6 -0.000848281 0.000017593 0.001121663 5 8 0.000001237 -0.000067738 0.000010139 6 6 0.000015551 0.000086565 0.000017368 7 6 0.000013554 -0.000073861 0.000007571 8 1 0.000006157 0.000006391 -0.000000803 9 1 -0.000010706 -0.000022452 -0.000007059 10 1 0.000020760 0.000010062 0.000029432 11 6 -0.000123575 0.000067757 -0.000015995 12 6 -0.000059154 -0.000110399 -0.000135988 13 6 0.000069441 0.000083417 0.000102559 14 6 -0.000053362 0.000049757 0.000020023 15 1 0.000004075 -0.000002917 -0.000014987 16 1 -0.000011246 -0.000016457 -0.000022160 17 7 0.000099373 -0.000035558 0.000055118 18 8 -0.000033136 0.000026746 -0.000002207 19 8 -0.000003440 -0.000000161 -0.000004820 20 1 0.000028475 -0.000009759 -0.000002095 21 1 -0.000015119 -0.000016439 -0.000039881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421689 RMS 0.000367116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259921 RMS 0.000191395 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.13D-06 DEPred=-1.83D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 1.8300D+00 2.6968D-02 Trust test= 1.16D+00 RLast= 8.99D-03 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00405 0.00953 0.01409 0.01577 0.01725 Eigenvalues --- 0.01783 0.01830 0.01992 0.02109 0.02249 Eigenvalues --- 0.02334 0.02465 0.02690 0.02740 0.04946 Eigenvalues --- 0.05250 0.10697 0.11176 0.11927 0.14064 Eigenvalues --- 0.15536 0.15849 0.15961 0.16080 0.17960 Eigenvalues --- 0.20142 0.21583 0.22506 0.22679 0.24350 Eigenvalues --- 0.25225 0.29256 0.29902 0.33208 0.34775 Eigenvalues --- 0.35084 0.35328 0.35605 0.35787 0.36126 Eigenvalues --- 0.36184 0.36431 0.36969 0.39547 0.40223 Eigenvalues --- 0.42492 0.43640 0.44351 0.46981 0.47704 Eigenvalues --- 0.49801 0.50559 0.52293 0.53933 0.86586 Eigenvalues --- 0.909321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.63253186D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14228 -0.14228 Iteration 1 RMS(Cart)= 0.00038040 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65984 -0.00011 -0.00015 -0.00022 -0.00036 2.65948 R2 2.62587 0.00006 0.00007 0.00014 0.00021 2.62608 R3 2.05166 0.00001 0.00001 0.00002 0.00004 2.05170 R4 2.77428 0.00004 -0.00006 0.00020 0.00014 2.77442 R5 2.66019 0.00006 0.00008 0.00014 0.00022 2.66042 R6 2.58884 -0.00006 -0.00003 -0.00011 -0.00014 2.58870 R7 2.72758 0.00005 0.00006 0.00011 0.00017 2.72775 R8 2.56572 0.00004 -0.00000 0.00012 0.00012 2.56583 R9 2.03980 0.00001 0.00001 0.00001 0.00002 2.03981 R10 2.58047 -0.00005 -0.00006 -0.00016 -0.00021 2.58026 R11 2.56564 -0.00001 -0.00002 0.00001 -0.00001 2.56563 R12 2.03922 0.00000 0.00000 0.00001 0.00001 2.03923 R13 2.04293 -0.00001 0.00001 -0.00004 -0.00003 2.04290 R14 2.63488 -0.00007 -0.00005 -0.00019 -0.00023 2.63464 R15 2.04661 0.00000 -0.00001 0.00001 0.00000 2.04661 R16 2.63467 0.00010 0.00008 0.00025 0.00033 2.63501 R17 2.77388 -0.00008 -0.00007 -0.00020 -0.00027 2.77362 R18 2.62566 -0.00002 -0.00002 -0.00011 -0.00013 2.62553 R19 2.04662 -0.00001 0.00001 -0.00003 -0.00003 2.04659 R20 2.05197 -0.00001 0.00000 -0.00003 -0.00003 2.05194 R21 2.32755 0.00004 0.00003 0.00004 0.00007 2.32762 R22 2.32759 0.00000 0.00000 0.00001 0.00001 2.32760 A1 2.11338 0.00001 0.00004 0.00003 0.00006 2.11344 A2 2.08518 0.00004 0.00003 0.00030 0.00033 2.08551 A3 2.08450 -0.00005 -0.00006 -0.00033 -0.00039 2.08411 A4 2.10497 -0.00000 0.00003 0.00004 0.00007 2.10504 A5 2.06767 0.00001 -0.00006 0.00005 -0.00001 2.06766 A6 2.11034 -0.00000 0.00003 -0.00009 -0.00006 2.11028 A7 2.21605 0.00005 0.00004 0.00022 0.00026 2.21631 A8 2.22993 -0.00004 -0.00003 -0.00023 -0.00026 2.22967 A9 1.83630 0.00002 -0.00002 0.00002 0.00000 1.83630 A10 1.93623 -0.00002 0.00001 -0.00004 -0.00003 1.93620 A11 2.32332 0.00004 0.00012 0.00026 0.00038 2.32370 A12 2.02297 -0.00002 -0.00012 -0.00020 -0.00032 2.02265 A13 1.86568 0.00002 0.00001 0.00004 0.00005 1.86573 A14 1.92843 0.00000 0.00002 0.00002 0.00004 1.92848 A15 2.01877 0.00003 0.00008 0.00017 0.00024 2.01901 A16 2.33595 -0.00003 -0.00010 -0.00019 -0.00029 2.33566 A17 1.85803 -0.00002 -0.00002 -0.00004 -0.00006 1.85797 A18 2.21489 0.00001 -0.00003 0.00005 0.00003 2.21492 A19 2.20967 0.00000 0.00005 -0.00001 0.00004 2.20971 A20 2.07408 0.00001 0.00003 -0.00000 0.00003 2.07411 A21 2.12358 -0.00003 -0.00002 -0.00020 -0.00023 2.12335 A22 2.08548 0.00002 -0.00000 0.00020 0.00020 2.08568 A23 2.12369 -0.00001 -0.00003 -0.00004 -0.00007 2.12362 A24 2.07978 -0.00000 0.00008 -0.00002 0.00006 2.07984 A25 2.07971 0.00001 -0.00005 0.00006 0.00001 2.07973 A26 2.07384 -0.00001 -0.00004 0.00004 -0.00000 2.07384 A27 2.08615 -0.00003 -0.00014 -0.00016 -0.00030 2.08586 A28 2.12312 0.00003 0.00018 0.00012 0.00030 2.12342 A29 2.11368 -0.00002 0.00007 -0.00008 -0.00001 2.11367 A30 2.08441 0.00001 -0.00004 0.00004 0.00001 2.08442 A31 2.08487 0.00001 -0.00004 0.00004 0.00000 2.08487 A32 2.05462 0.00002 -0.00001 0.00009 0.00008 2.05469 A33 2.05476 -0.00001 -0.00002 0.00002 -0.00000 2.05476 A34 2.17381 -0.00001 0.00003 -0.00011 -0.00008 2.17373 D1 -3.12270 -0.00024 -0.00025 0.00010 -0.00015 -3.12285 D2 -0.00308 0.00021 -0.00028 -0.00003 -0.00031 -0.00338 D3 0.00208 -0.00028 0.00008 -0.00029 -0.00021 0.00187 D4 3.12170 0.00017 0.00006 -0.00042 -0.00036 3.12134 D5 0.00742 -0.00009 0.00014 -0.00000 0.00014 0.00756 D6 3.13863 -0.00006 0.00030 -0.00034 -0.00005 3.13858 D7 -3.11736 -0.00006 -0.00020 0.00038 0.00019 -3.11718 D8 0.01385 -0.00003 -0.00004 0.00004 -0.00000 0.01385 D9 2.51327 0.00126 0.00000 0.00000 0.00000 2.51327 D10 -0.57591 0.00069 0.00022 -0.00040 -0.00018 -0.57609 D11 -0.60581 0.00080 0.00003 0.00013 0.00016 -0.60565 D12 2.58819 0.00022 0.00025 -0.00027 -0.00002 2.58817 D13 -0.00497 -0.00021 0.00026 -0.00003 0.00023 -0.00474 D14 3.11325 -0.00018 0.00034 0.00015 0.00049 3.11374 D15 3.11458 0.00024 0.00023 -0.00016 0.00008 3.11466 D16 -0.05038 0.00028 0.00032 0.00002 0.00034 -0.05004 D17 -3.10786 -0.00027 0.00014 -0.00047 -0.00032 -3.10818 D18 -0.00817 -0.00027 0.00047 0.00009 0.00055 -0.00761 D19 -0.00920 0.00019 -0.00004 -0.00015 -0.00019 -0.00938 D20 3.09050 0.00020 0.00028 0.00041 0.00069 3.09119 D21 3.11088 0.00028 -0.00018 0.00047 0.00029 3.11117 D22 -0.06584 0.00030 -0.00001 0.00040 0.00039 -0.06544 D23 0.01268 -0.00020 -0.00000 0.00014 0.00013 0.01281 D24 3.11914 -0.00017 0.00017 0.00007 0.00024 3.11938 D25 0.00219 -0.00012 0.00007 0.00010 0.00017 0.00236 D26 -3.10541 -0.00012 -0.00020 -0.00036 -0.00056 -3.10597 D27 0.00641 -0.00002 -0.00007 -0.00001 -0.00008 0.00633 D28 -3.12726 0.00006 -0.00015 -0.00007 -0.00021 -3.12747 D29 -0.01192 0.00014 0.00004 -0.00008 -0.00003 -0.01196 D30 -3.11852 0.00011 -0.00013 -0.00001 -0.00014 -3.11866 D31 3.11976 0.00004 0.00014 -0.00000 0.00014 3.11990 D32 0.01316 0.00001 -0.00003 0.00006 0.00003 0.01320 D33 -0.00393 -0.00003 0.00002 0.00009 0.00011 -0.00381 D34 3.13939 0.00001 -0.00001 0.00003 0.00003 3.13942 D35 -3.13537 -0.00006 -0.00013 0.00043 0.00030 -3.13507 D36 0.00795 -0.00002 -0.00016 0.00037 0.00021 0.00817 D37 -0.00388 0.00003 -0.00004 -0.00015 -0.00019 -0.00407 D38 -3.13300 0.00006 -0.00009 -0.00010 -0.00019 -3.13319 D39 3.13598 -0.00001 -0.00002 -0.00009 -0.00010 3.13587 D40 0.00686 0.00002 -0.00006 -0.00004 -0.00010 0.00676 D41 -3.13720 -0.00002 -0.00012 -0.00014 -0.00027 -3.13747 D42 0.00377 -0.00002 -0.00013 -0.00014 -0.00027 0.00350 D43 0.00608 0.00002 -0.00015 -0.00020 -0.00035 0.00573 D44 -3.13614 0.00002 -0.00016 -0.00020 -0.00035 -3.13650 D45 0.00837 0.00010 -0.00010 0.00011 0.00001 0.00838 D46 -3.10985 0.00006 -0.00018 -0.00007 -0.00025 -3.11010 D47 3.13721 0.00006 -0.00005 0.00006 0.00001 3.13722 D48 0.01899 0.00002 -0.00014 -0.00012 -0.00026 0.01874 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001397 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.830228D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = -0.0001 ! ! R2 R(1,11) 1.3896 -DE/DX = 0.0001 ! ! R3 R(1,21) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4681 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4077 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.37 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.4434 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3577 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0794 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3655 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3577 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0791 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3943 -DE/DX = -0.0001 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3942 -DE/DX = 0.0001 ! ! R17 R(12,17) 1.4679 -DE/DX = -0.0001 ! ! R18 R(13,14) 1.3894 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2317 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2317 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.0876 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.4721 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.4333 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6058 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.4686 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.9134 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.9705 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7658 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.2122 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.938 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.1164 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.9074 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8958 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4911 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.667 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8398 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.4575 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.9039 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.6048 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.836 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6722 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.4892 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.6785 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.1625 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.1589 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.8222 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5279 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.646 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.1047 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.4278 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.4542 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7208 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7291 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5501 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -178.9173 -DE/DX = -0.0002 ! ! D2 D(11,1,2,14) -0.1762 -DE/DX = 0.0002 ! ! D3 D(21,1,2,3) 0.119 -DE/DX = -0.0003 ! ! D4 D(21,1,2,14) 178.8601 -DE/DX = 0.0002 ! ! D5 D(2,1,11,12) 0.425 -DE/DX = -0.0001 ! ! D6 D(2,1,11,20) 179.8302 -DE/DX = -0.0001 ! ! D7 D(21,1,11,12) -178.6116 -DE/DX = -0.0001 ! ! D8 D(21,1,11,20) 0.7935 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 143.9999 -DE/DX = 0.0013 ! ! D10 D(1,2,3,7) -32.9973 -DE/DX = 0.0007 ! ! D11 D(14,2,3,4) -34.7102 -DE/DX = 0.0008 ! ! D12 D(14,2,3,7) 148.2926 -DE/DX = 0.0002 ! ! D13 D(1,2,14,13) -0.2848 -DE/DX = -0.0002 ! ! D14 D(1,2,14,15) 178.3762 -DE/DX = -0.0002 ! ! D15 D(3,2,14,13) 178.4523 -DE/DX = 0.0002 ! ! D16 D(3,2,14,15) -2.8867 -DE/DX = 0.0003 ! ! D17 D(2,3,4,5) -178.0673 -DE/DX = -0.0003 ! ! D18 D(2,3,4,10) -0.468 -DE/DX = -0.0003 ! ! D19 D(7,3,4,5) -0.5269 -DE/DX = 0.0002 ! ! D20 D(7,3,4,10) 177.0725 -DE/DX = 0.0002 ! ! D21 D(2,3,7,6) 178.2405 -DE/DX = 0.0003 ! ! D22 D(2,3,7,8) -3.7721 -DE/DX = 0.0003 ! ! D23 D(4,3,7,6) 0.7263 -DE/DX = -0.0002 ! ! D24 D(4,3,7,8) 178.7137 -DE/DX = -0.0002 ! ! D25 D(3,4,5,6) 0.1254 -DE/DX = -0.0001 ! ! D26 D(10,4,5,6) -177.9267 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.367 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.1788 -DE/DX = 0.0001 ! ! D29 D(5,6,7,3) -0.6831 -DE/DX = 0.0001 ! ! D30 D(5,6,7,8) -178.6783 -DE/DX = 0.0001 ! ! D31 D(9,6,7,3) 178.7494 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.7542 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.225 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) 179.8741 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.6434 -DE/DX = -0.0001 ! ! D36 D(20,11,12,17) 0.4557 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -0.2226 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) -179.5079 -DE/DX = 0.0001 ! ! D39 D(17,12,13,14) 179.6783 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.393 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) -179.7483 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.2158 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.3483 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.6876 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.4794 -DE/DX = 0.0001 ! ! D46 D(12,13,14,15) -178.1812 -DE/DX = 0.0001 ! ! D47 D(16,13,14,2) 179.7489 -DE/DX = 0.0001 ! ! D48 D(16,13,14,15) 1.0883 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03048105 RMS(Int)= 0.01559271 Iteration 2 RMS(Cart)= 0.00159058 RMS(Int)= 0.01557446 Iteration 3 RMS(Cart)= 0.00001536 RMS(Int)= 0.01557445 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.01557445 Iteration 1 RMS(Cart)= 0.01836500 RMS(Int)= 0.00895752 Iteration 2 RMS(Cart)= 0.01056878 RMS(Int)= 0.00999170 Iteration 3 RMS(Cart)= 0.00607901 RMS(Int)= 0.01135183 Iteration 4 RMS(Cart)= 0.00349600 RMS(Int)= 0.01230578 Iteration 5 RMS(Cart)= 0.00201039 RMS(Int)= 0.01289777 Iteration 6 RMS(Cart)= 0.00115603 RMS(Int)= 0.01325045 Iteration 7 RMS(Cart)= 0.00066474 RMS(Int)= 0.01345695 Iteration 8 RMS(Cart)= 0.00038223 RMS(Int)= 0.01357685 Iteration 9 RMS(Cart)= 0.00021979 RMS(Int)= 0.01364617 Iteration 10 RMS(Cart)= 0.00012638 RMS(Int)= 0.01368615 Iteration 11 RMS(Cart)= 0.00007267 RMS(Int)= 0.01370918 Iteration 12 RMS(Cart)= 0.00004178 RMS(Int)= 0.01372244 Iteration 13 RMS(Cart)= 0.00002403 RMS(Int)= 0.01373006 Iteration 14 RMS(Cart)= 0.00001381 RMS(Int)= 0.01373445 Iteration 15 RMS(Cart)= 0.00000794 RMS(Int)= 0.01373697 Iteration 16 RMS(Cart)= 0.00000457 RMS(Int)= 0.01373842 Iteration 17 RMS(Cart)= 0.00000263 RMS(Int)= 0.01373926 Iteration 18 RMS(Cart)= 0.00000151 RMS(Int)= 0.01373974 Iteration 19 RMS(Cart)= 0.00000087 RMS(Int)= 0.01374001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330416 -0.591883 0.465294 2 6 0 0.048281 0.358674 1.432001 3 6 0 1.260377 0.163823 2.237222 4 6 0 2.004022 1.134651 2.856066 5 8 0 3.052041 0.589715 3.525694 6 6 0 2.971497 -0.763127 3.355171 7 6 0 1.897384 -1.082965 2.588326 8 1 0 1.569287 -2.078131 2.321299 9 1 0 3.732283 -1.343089 3.854529 10 1 0 1.936742 2.212091 2.881831 11 6 0 -1.489188 -0.430941 -0.284734 12 6 0 -2.285675 0.690844 -0.059323 13 6 0 -1.953306 1.643025 0.903619 14 6 0 -0.796619 1.463215 1.652094 15 1 0 -0.548741 2.177671 2.431372 16 1 0 -2.606827 2.491996 1.062053 17 7 0 -3.510432 0.868783 -0.848401 18 8 0 -4.193650 1.869718 -0.628017 19 8 0 -3.783269 0.007183 -1.685425 20 1 0 -1.782709 -1.150785 -1.038978 21 1 0 0.303549 -1.455365 0.288117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407655 0.000000 3 C 2.498288 1.468171 0.000000 4 C 3.761158 2.540674 1.370577 0.000000 5 O 4.712031 3.668720 2.247577 1.357829 0.000000 6 C 4.391280 3.674536 2.244321 2.187847 1.365923 7 C 3.116331 2.614306 1.443444 2.236264 2.238247 8 H 3.043445 3.007046 2.264696 3.285869 3.281239 9 H 5.343851 4.726152 3.316140 3.181667 2.075233 10 H 4.340729 3.017192 2.251309 1.079846 2.071366 11 C 1.389675 2.436078 3.778110 4.951587 6.015302 12 C 2.396591 2.789575 4.257506 5.205569 6.430691 13 C 2.796555 2.436206 3.780781 4.441953 5.747890 14 C 2.418526 1.407944 2.502404 3.066120 4.368702 15 H 3.403463 2.159614 2.714073 2.790136 4.084701 16 H 3.879237 3.426006 4.664406 5.130380 6.458404 17 N 3.737893 4.257333 5.725265 6.648531 7.891555 18 O 4.709499 4.951858 6.392659 7.147747 8.449364 19 O 4.111772 4.952036 6.391405 7.442383 8.614904 20 H 2.164338 3.425890 4.660692 5.893549 6.873164 21 H 1.085773 2.159715 2.708560 4.024196 4.713647 6 7 8 9 10 6 C 0.000000 7 C 1.357964 0.000000 8 H 2.182732 1.081345 0.000000 9 H 1.079125 2.244502 2.751297 0.000000 10 H 3.185387 3.308336 4.342260 4.099929 0.000000 11 C 5.766885 4.488706 4.342685 6.725271 5.361878 12 C 6.435111 5.258747 5.309926 7.461296 5.365946 13 C 6.004445 5.009699 5.316529 7.067579 4.401094 14 C 4.696356 3.823246 4.311203 5.765155 3.089389 15 H 4.679078 4.079205 4.754999 5.722613 2.526207 16 H 6.853605 5.949603 6.317569 7.917709 4.902443 17 N 7.896110 6.698126 6.673443 8.914418 6.737270 18 O 8.610283 7.494257 7.582573 9.655866 7.072337 19 O 8.463324 7.191884 7.003729 9.433867 7.644604 20 H 6.485468 5.167690 4.836043 7.375536 6.365217 21 H 4.123586 2.823111 2.474623 4.948547 4.779634 11 12 13 14 15 11 C 0.000000 12 C 1.394131 0.000000 13 C 2.434938 1.394408 0.000000 14 C 2.796208 2.396413 1.389415 0.000000 15 H 3.881562 3.380999 2.143054 1.085894 0.000000 16 H 3.406832 2.145873 1.083024 2.164115 2.491897 17 N 2.468285 1.467766 2.468535 3.737728 4.608874 18 O 3.567210 2.313769 2.723313 4.111444 4.768653 19 O 2.723361 2.313955 3.567617 4.709474 5.667558 20 H 1.083150 2.145762 3.407075 3.879077 4.964336 21 H 2.142781 3.380977 3.882301 3.404249 4.303358 16 17 18 19 20 16 H 0.000000 17 N 2.664800 0.000000 18 O 2.400327 1.231758 0.000000 19 O 3.886766 1.231829 2.180725 0.000000 20 H 4.285248 2.664582 3.886510 2.400213 0.000000 21 H 4.964969 4.608664 5.667475 4.768228 2.491269 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7881084 0.3001420 0.2733514 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2882086899 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.07D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.006082 -0.008245 0.010719 Rot= 0.999999 0.001330 -0.000218 0.000093 Ang= 0.15 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) = -665.581729650 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787745 0.000999594 -0.000895214 2 6 -0.001761251 -0.003500296 0.003448318 3 6 -0.002573418 0.001184751 0.002398706 4 6 0.001384402 -0.000126125 -0.001512076 5 8 -0.000589091 -0.000088720 0.000192601 6 6 -0.001052169 -0.000131064 0.000863899 7 6 0.001776097 0.000241121 -0.001856458 8 1 0.000659044 0.000263658 -0.000319886 9 1 0.000037217 0.000007524 -0.000096875 10 1 0.000630491 -0.000336678 -0.000327728 11 6 0.000131399 -0.000055289 0.000006116 12 6 -0.000258948 -0.000143116 -0.000382538 13 6 0.000474164 0.000043763 0.000496224 14 6 0.000579654 0.001314179 -0.001694920 15 1 -0.000275445 0.000181853 -0.000314441 16 1 -0.000014144 -0.000040993 0.000064411 17 7 0.000236101 -0.000099076 0.000103420 18 8 -0.000037058 0.000033729 -0.000008546 19 8 -0.000004048 0.000057954 0.000027799 20 1 -0.000035689 0.000010924 0.000150281 21 1 -0.000095054 0.000182307 -0.000343091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500296 RMS 0.001007635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532808 RMS 0.000426807 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 14 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00405 0.00960 0.01410 0.01577 0.01726 Eigenvalues --- 0.01783 0.01831 0.01993 0.02109 0.02248 Eigenvalues --- 0.02335 0.02466 0.02690 0.02740 0.04946 Eigenvalues --- 0.05250 0.10716 0.11176 0.11924 0.14064 Eigenvalues --- 0.15536 0.15848 0.15961 0.16078 0.17965 Eigenvalues --- 0.20127 0.21570 0.22505 0.22678 0.24349 Eigenvalues --- 0.25224 0.29255 0.29901 0.33206 0.34777 Eigenvalues --- 0.35084 0.35329 0.35605 0.35786 0.36125 Eigenvalues --- 0.36184 0.36431 0.36968 0.39546 0.40226 Eigenvalues --- 0.42490 0.43635 0.44351 0.46982 0.47700 Eigenvalues --- 0.49800 0.50558 0.52293 0.53933 0.86586 Eigenvalues --- 0.909321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.46779594D-04 EMin= 4.05377841D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03874377 RMS(Int)= 0.00059426 Iteration 2 RMS(Cart)= 0.00101385 RMS(Int)= 0.00009818 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00009818 Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000611 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000663 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000694 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66008 -0.00006 0.00000 -0.00021 -0.00017 2.65991 R2 2.62611 -0.00015 0.00000 -0.00015 -0.00015 2.62595 R3 2.05181 -0.00014 0.00000 -0.00049 -0.00049 2.05132 R4 2.77444 -0.00027 0.00000 -0.00254 -0.00254 2.77190 R5 2.66063 0.00053 0.00000 0.00195 0.00199 2.66262 R6 2.59002 -0.00001 0.00000 0.00068 0.00071 2.59073 R7 2.72771 0.00022 0.00000 0.00158 0.00161 2.72932 R8 2.56593 -0.00038 0.00000 -0.00152 -0.00152 2.56440 R9 2.04061 -0.00038 0.00000 -0.00101 -0.00101 2.03960 R10 2.58122 -0.00039 0.00000 -0.00062 -0.00066 2.58056 R11 2.56618 -0.00059 0.00000 -0.00164 -0.00165 2.56453 R12 2.03925 -0.00002 0.00000 -0.00007 -0.00007 2.03918 R13 2.04345 -0.00036 0.00000 -0.00097 -0.00097 2.04248 R14 2.63453 -0.00016 0.00000 -0.00065 -0.00068 2.63384 R15 2.04686 -0.00010 0.00000 -0.00023 -0.00023 2.04663 R16 2.63505 0.00011 0.00000 0.00114 0.00110 2.63615 R17 2.77368 -0.00023 0.00000 -0.00194 -0.00194 2.77174 R18 2.62561 -0.00053 0.00000 -0.00196 -0.00196 2.62365 R19 2.04662 -0.00001 0.00000 -0.00007 -0.00007 2.04655 R20 2.05204 -0.00017 0.00000 -0.00029 -0.00029 2.05175 R21 2.32768 0.00005 0.00000 0.00031 0.00031 2.32799 R22 2.32782 -0.00006 0.00000 0.00008 0.00008 2.32790 A1 2.11387 0.00020 0.00000 0.00146 0.00152 2.11539 A2 2.08519 0.00015 0.00000 0.00256 0.00253 2.08773 A3 2.08392 -0.00035 0.00000 -0.00402 -0.00405 2.07987 A4 2.10497 -0.00009 0.00000 0.00176 0.00127 2.10625 A5 2.06652 -0.00035 0.00000 -0.00188 -0.00222 2.06431 A6 2.11042 0.00049 0.00000 0.00270 0.00222 2.11263 A7 2.21626 0.00078 0.00000 0.00426 0.00390 2.22017 A8 2.22986 -0.00026 0.00000 -0.00072 -0.00107 2.22879 A9 1.83647 -0.00049 0.00000 -0.00200 -0.00229 1.83417 A10 1.93604 0.00020 0.00000 0.00126 0.00126 1.93730 A11 2.32365 0.00022 0.00000 0.00227 0.00226 2.32591 A12 2.02279 -0.00041 0.00000 -0.00354 -0.00355 2.01924 A13 1.86545 0.00008 0.00000 0.00042 0.00035 1.86579 A14 1.92881 -0.00004 0.00000 -0.00034 -0.00043 1.92837 A15 2.01856 0.00004 0.00000 0.00077 0.00076 2.01932 A16 2.33556 0.00001 0.00000 -0.00009 -0.00010 2.33546 A17 1.85770 0.00028 0.00000 0.00140 0.00140 1.85910 A18 2.21549 0.00010 0.00000 0.00260 0.00260 2.21809 A19 2.20955 -0.00040 0.00000 -0.00412 -0.00412 2.20543 A20 2.07409 0.00005 0.00000 0.00071 0.00069 2.07478 A21 2.12330 -0.00002 0.00000 -0.00098 -0.00097 2.12233 A22 2.08579 -0.00003 0.00000 0.00026 0.00027 2.08605 A23 2.12344 -0.00012 0.00000 -0.00160 -0.00166 2.12178 A24 2.07985 0.00009 0.00000 0.00082 0.00084 2.08069 A25 2.07987 0.00003 0.00000 0.00081 0.00084 2.08071 A26 2.07381 0.00011 0.00000 0.00112 0.00109 2.07491 A27 2.08573 -0.00003 0.00000 -0.00017 -0.00016 2.08557 A28 2.12350 -0.00008 0.00000 -0.00088 -0.00087 2.12263 A29 2.11401 0.00012 0.00000 0.00107 0.00112 2.11514 A30 2.08445 0.00034 0.00000 0.00301 0.00297 2.08742 A31 2.08458 -0.00046 0.00000 -0.00416 -0.00419 2.08039 A32 2.05461 0.00001 0.00000 0.00032 0.00032 2.05493 A33 2.05480 0.00002 0.00000 0.00018 0.00018 2.05497 A34 2.17377 -0.00004 0.00000 -0.00049 -0.00049 2.17328 D1 3.11976 0.00061 0.00000 0.02754 0.02749 -3.13594 D2 0.03187 -0.00071 0.00000 -0.02691 -0.02688 0.00499 D3 -0.04367 0.00064 0.00000 0.02781 0.02776 -0.01590 D4 -3.13156 -0.00068 0.00000 -0.02665 -0.02661 3.12502 D5 -0.00773 0.00030 0.00000 0.01110 0.01110 0.00338 D6 3.12869 0.00023 0.00000 0.00813 0.00814 3.13683 D7 -3.12750 0.00026 0.00000 0.01075 0.01075 -3.11675 D8 0.00892 0.00020 0.00000 0.00779 0.00779 0.01671 D9 2.72271 -0.00111 0.00000 0.00000 0.00000 2.72271 D10 -0.46136 0.00021 0.00000 0.05525 0.05527 -0.40609 D11 -0.47394 0.00021 0.00000 0.05569 0.05575 -0.41819 D12 2.62517 0.00153 0.00000 0.11094 0.11101 2.73618 D13 -0.04002 0.00072 0.00000 0.02741 0.02738 -0.01265 D14 3.08339 0.00062 0.00000 0.02208 0.02204 3.10543 D15 -3.12774 -0.00059 0.00000 -0.02719 -0.02717 3.12827 D16 -0.00433 -0.00069 0.00000 -0.03252 -0.03251 -0.03683 D17 3.13089 -0.00016 0.00000 0.01836 0.01842 -3.13387 D18 -0.05391 0.00023 0.00000 0.01774 0.01776 -0.03615 D19 0.02410 -0.00124 0.00000 -0.02689 -0.02686 -0.00276 D20 3.12248 -0.00085 0.00000 -0.02751 -0.02751 3.09496 D21 -3.12743 0.00020 0.00000 -0.01822 -0.01810 3.13765 D22 -0.01622 -0.00023 0.00000 -0.02230 -0.02222 -0.03844 D23 -0.02100 0.00132 0.00000 0.02764 0.02761 0.00660 D24 3.09021 0.00089 0.00000 0.02355 0.02349 3.11370 D25 -0.01790 0.00068 0.00000 0.01576 0.01577 -0.00212 D26 -3.12444 0.00035 0.00000 0.01613 0.01616 -3.10827 D27 0.00360 0.00022 0.00000 0.00299 0.00298 0.00659 D28 -3.11704 -0.00034 0.00000 -0.01062 -0.01063 -3.12767 D29 0.01098 -0.00096 0.00000 -0.01920 -0.01920 -0.00822 D30 -3.10037 -0.00054 0.00000 -0.01529 -0.01527 -3.11565 D31 3.12640 -0.00027 0.00000 -0.00218 -0.00219 3.12421 D32 0.01505 0.00015 0.00000 0.00173 0.00174 0.01679 D33 -0.00946 0.00011 0.00000 0.00495 0.00495 -0.00450 D34 3.14047 -0.00002 0.00000 -0.00003 -0.00002 3.14045 D35 3.13719 0.00018 0.00000 0.00785 0.00786 -3.13813 D36 0.00394 0.00005 0.00000 0.00288 0.00288 0.00682 D37 0.00155 -0.00010 0.00000 -0.00448 -0.00448 -0.00293 D38 -3.12225 -0.00019 0.00000 -0.00856 -0.00856 -3.13081 D39 3.13480 0.00002 0.00000 0.00050 0.00050 3.13530 D40 0.01100 -0.00006 0.00000 -0.00358 -0.00359 0.00742 D41 -3.14073 0.00006 0.00000 0.00195 0.00195 -3.13878 D42 0.00023 0.00005 0.00000 0.00188 0.00188 0.00212 D43 0.00899 -0.00006 0.00000 -0.00289 -0.00289 0.00610 D44 -3.13323 -0.00007 0.00000 -0.00296 -0.00296 -3.13620 D45 0.02371 -0.00032 0.00000 -0.01206 -0.01206 0.01165 D46 -3.09970 -0.00023 0.00000 -0.00680 -0.00682 -3.10652 D47 -3.13607 -0.00023 0.00000 -0.00788 -0.00787 3.13924 D48 0.02370 -0.00014 0.00000 -0.00262 -0.00263 0.02106 Item Value Threshold Converged? Maximum Force 0.001730 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.116997 0.001800 NO RMS Displacement 0.038737 0.001200 NO Predicted change in Energy=-2.821363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356376 -0.610683 0.505201 2 6 0 0.019092 0.339620 1.473281 3 6 0 1.236187 0.154797 2.270837 4 6 0 1.976720 1.127766 2.890881 5 8 0 3.045102 0.590873 3.532611 6 6 0 2.995033 -0.758185 3.326861 7 6 0 1.922048 -1.082493 2.561862 8 1 0 1.625819 -2.077916 2.262564 9 1 0 3.781269 -1.332059 3.792617 10 1 0 1.895938 2.203123 2.935509 11 6 0 -1.503465 -0.443204 -0.261031 12 6 0 -2.286481 0.692386 -0.061251 13 6 0 -1.947433 1.655258 0.889498 14 6 0 -0.803214 1.469474 1.653589 15 1 0 -0.552305 2.198954 2.417613 16 1 0 -2.585571 2.519910 1.023716 17 7 0 -3.498069 0.877373 -0.866958 18 8 0 -4.168225 1.892136 -0.670037 19 8 0 -3.774820 0.007677 -1.694330 20 1 0 -1.796060 -1.168086 -1.010624 21 1 0 0.269444 -1.481620 0.337402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407562 0.000000 3 C 2.497937 1.466825 0.000000 4 C 3.762581 2.542257 1.370953 0.000000 5 O 4.709458 3.668883 2.248201 1.357023 0.000000 6 C 4.383544 3.673847 2.245498 2.187201 1.365576 7 C 3.105426 2.613169 1.444295 2.235282 2.236908 8 H 3.028233 3.008159 2.266471 3.285470 3.278692 9 H 5.333629 4.725230 3.317227 3.181236 2.075382 10 H 4.347047 3.022135 2.252265 1.079310 2.067961 11 C 1.389595 2.436972 3.778049 4.951180 6.012528 12 C 2.396698 2.791935 4.258735 5.203799 6.430546 13 C 2.795289 2.436992 3.780862 4.436525 5.748423 14 C 2.417750 1.408995 2.503702 3.061975 4.371750 15 H 3.404375 2.162262 2.720078 2.787005 4.095178 16 H 3.877987 3.426375 4.664215 5.122390 6.459119 17 N 3.737294 4.258676 5.725474 6.645101 7.889954 18 O 4.709085 4.953559 6.393337 7.143161 8.449119 19 O 4.111699 4.953556 6.391744 7.440361 8.612338 20 H 2.163588 3.426039 4.659671 5.892924 6.868171 21 H 1.085513 2.160975 2.711204 4.030378 4.712628 6 7 8 9 10 6 C 0.000000 7 C 1.357091 0.000000 8 H 2.179258 1.080832 0.000000 9 H 1.079086 2.243601 2.746513 0.000000 10 H 3.182847 3.306897 4.342018 4.097148 0.000000 11 C 5.762696 4.484590 4.339727 6.719415 5.364406 12 C 6.440329 5.267127 5.327362 7.467815 5.362417 13 C 6.016096 5.026426 5.346965 7.083092 4.388372 14 C 4.710518 3.842466 4.342238 5.782864 3.076846 15 H 4.706911 4.112313 4.802071 5.756609 2.502424 16 H 6.869754 5.971753 6.356930 7.939845 4.882543 17 N 7.900857 6.706381 6.691926 8.920874 6.731395 18 O 8.620421 7.508995 7.611334 9.669807 7.061922 19 O 8.463440 7.194300 7.012390 9.433768 7.642832 20 H 6.475829 5.156967 4.821909 7.362378 6.369291 21 H 4.109630 2.799754 2.429315 4.928874 4.793014 11 12 13 14 15 11 C 0.000000 12 C 1.393769 0.000000 13 C 2.434003 1.394991 0.000000 14 C 2.795436 2.396794 1.388376 0.000000 15 H 3.880829 3.379626 2.139420 1.085738 0.000000 16 H 3.406109 2.146264 1.082985 2.162627 2.485987 17 N 2.467695 1.466742 2.468748 3.737109 4.605704 18 O 3.566798 2.313219 2.724000 4.111104 4.764724 19 O 2.723361 2.313207 3.567918 4.709125 5.665189 20 H 1.083031 2.145502 3.406560 3.878208 4.963536 21 H 2.140008 3.379050 3.880639 3.404688 4.306875 16 17 18 19 20 16 H 0.000000 17 N 2.665563 0.000000 18 O 2.401602 1.231921 0.000000 19 O 3.887596 1.231871 2.180625 0.000000 20 H 4.285229 2.664841 3.886917 2.401118 0.000000 21 H 4.963304 4.605376 5.664810 4.764663 2.486319 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7895231 0.3002873 0.2729633 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3085289529 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000878 -0.006810 0.006279 Rot= 0.999998 0.001102 0.001231 0.001272 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.582008597 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086633 0.000056823 -0.000080056 2 6 -0.000080532 0.000050976 0.000055534 3 6 0.000048833 -0.000089903 0.000005706 4 6 -0.000053170 -0.000051481 -0.000043811 5 8 0.000074271 0.000055222 0.000028997 6 6 -0.000025658 -0.000066382 -0.000037794 7 6 -0.000083874 0.000101346 0.000066122 8 1 0.000055087 0.000003415 -0.000016059 9 1 0.000012991 0.000024145 -0.000005186 10 1 -0.000002975 -0.000016645 0.000044146 11 6 0.000069040 -0.000023883 0.000012458 12 6 0.000013500 0.000073956 0.000069120 13 6 -0.000120299 -0.000087071 -0.000020390 14 6 0.000107885 -0.000130722 -0.000068796 15 1 0.000014437 0.000036228 -0.000053576 16 1 -0.000017158 0.000014145 -0.000010493 17 7 -0.000065073 0.000051483 -0.000057107 18 8 0.000040641 0.000020503 0.000051237 19 8 0.000015805 -0.000046026 -0.000010756 20 1 -0.000025605 0.000015673 0.000012756 21 1 -0.000064780 0.000008195 0.000057949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130722 RMS 0.000055487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135324 RMS 0.000034333 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 14 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-04 DEPred=-2.82D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.8300D+00 5.2826D-01 Trust test= 9.89D-01 RLast= 1.76D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00405 0.00960 0.01416 0.01573 0.01723 Eigenvalues --- 0.01782 0.01835 0.01975 0.02120 0.02245 Eigenvalues --- 0.02335 0.02461 0.02690 0.02738 0.04986 Eigenvalues --- 0.05256 0.10699 0.11176 0.11925 0.14066 Eigenvalues --- 0.15534 0.15848 0.15962 0.16079 0.17989 Eigenvalues --- 0.20135 0.21587 0.22505 0.22679 0.24351 Eigenvalues --- 0.25223 0.29268 0.29902 0.33204 0.34783 Eigenvalues --- 0.35095 0.35328 0.35605 0.35789 0.36124 Eigenvalues --- 0.36183 0.36423 0.36985 0.39548 0.40228 Eigenvalues --- 0.42488 0.43639 0.44356 0.46983 0.47711 Eigenvalues --- 0.49801 0.50559 0.52291 0.53933 0.86587 Eigenvalues --- 0.909331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24053133D-06 EMin= 4.05379681D-03 Quartic linear search produced a step of 0.01894. Iteration 1 RMS(Cart)= 0.00177560 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65991 -0.00003 -0.00000 -0.00003 -0.00003 2.65987 R2 2.62595 0.00001 -0.00000 0.00001 0.00001 2.62596 R3 2.05132 -0.00005 -0.00001 -0.00015 -0.00016 2.05116 R4 2.77190 0.00005 -0.00005 0.00015 0.00010 2.77200 R5 2.66262 -0.00009 0.00004 -0.00026 -0.00022 2.66240 R6 2.59073 -0.00002 0.00001 -0.00002 -0.00001 2.59072 R7 2.72932 -0.00006 0.00003 -0.00020 -0.00017 2.72916 R8 2.56440 0.00002 -0.00003 0.00011 0.00008 2.56448 R9 2.03960 -0.00001 -0.00002 -0.00002 -0.00004 2.03956 R10 2.58056 0.00001 -0.00001 0.00002 0.00000 2.58057 R11 2.56453 -0.00001 -0.00003 0.00001 -0.00002 2.56451 R12 2.03918 -0.00001 -0.00000 -0.00001 -0.00001 2.03917 R13 2.04248 -0.00001 -0.00002 -0.00001 -0.00003 2.04245 R14 2.63384 0.00003 -0.00001 0.00006 0.00004 2.63389 R15 2.04663 -0.00001 -0.00000 -0.00002 -0.00002 2.04661 R16 2.63615 -0.00014 0.00002 -0.00026 -0.00024 2.63591 R17 2.77174 0.00002 -0.00004 0.00005 0.00001 2.77175 R18 2.62365 0.00004 -0.00004 0.00013 0.00009 2.62374 R19 2.04655 0.00002 -0.00000 0.00005 0.00005 2.04659 R20 2.05175 -0.00001 -0.00001 -0.00001 -0.00001 2.05174 R21 2.32799 0.00000 0.00001 -0.00000 0.00000 2.32800 R22 2.32790 0.00004 0.00000 0.00004 0.00004 2.32794 A1 2.11539 -0.00000 0.00003 0.00000 0.00003 2.11542 A2 2.08773 -0.00000 0.00005 0.00004 0.00009 2.08782 A3 2.07987 0.00000 -0.00008 -0.00001 -0.00009 2.07978 A4 2.10625 0.00004 0.00002 0.00010 0.00012 2.10636 A5 2.06431 -0.00004 -0.00004 -0.00015 -0.00020 2.06411 A6 2.11263 0.00001 0.00004 0.00005 0.00008 2.11271 A7 2.22017 -0.00005 0.00007 -0.00034 -0.00027 2.21990 A8 2.22879 0.00007 -0.00002 0.00037 0.00034 2.22913 A9 1.83417 -0.00003 -0.00004 -0.00004 -0.00009 1.83408 A10 1.93730 0.00005 0.00002 0.00010 0.00012 1.93743 A11 2.32591 -0.00000 0.00004 0.00011 0.00015 2.32606 A12 2.01924 -0.00005 -0.00007 -0.00016 -0.00023 2.01901 A13 1.86579 -0.00006 0.00001 -0.00016 -0.00015 1.86564 A14 1.92837 0.00001 -0.00001 0.00003 0.00002 1.92840 A15 2.01932 -0.00003 0.00001 -0.00009 -0.00007 2.01924 A16 2.33546 0.00002 -0.00000 0.00005 0.00005 2.33551 A17 1.85910 0.00003 0.00003 0.00007 0.00010 1.85920 A18 2.21809 0.00002 0.00005 0.00031 0.00036 2.21845 A19 2.20543 -0.00005 -0.00008 -0.00033 -0.00041 2.20502 A20 2.07478 0.00001 0.00001 0.00009 0.00010 2.07488 A21 2.12233 0.00002 -0.00002 0.00008 0.00006 2.12239 A22 2.08605 -0.00003 0.00001 -0.00016 -0.00016 2.08590 A23 2.12178 -0.00002 -0.00003 -0.00009 -0.00012 2.12166 A24 2.08069 0.00007 0.00002 0.00021 0.00023 2.08092 A25 2.08071 -0.00006 0.00002 -0.00013 -0.00011 2.08059 A26 2.07491 -0.00001 0.00002 -0.00006 -0.00004 2.07487 A27 2.08557 -0.00001 -0.00000 0.00002 0.00001 2.08558 A28 2.12263 0.00002 -0.00002 0.00006 0.00004 2.12267 A29 2.11514 0.00006 0.00002 0.00022 0.00025 2.11538 A30 2.08742 -0.00001 0.00006 0.00000 0.00006 2.08748 A31 2.08039 -0.00005 -0.00008 -0.00021 -0.00029 2.08010 A32 2.05493 -0.00008 0.00001 -0.00025 -0.00025 2.05468 A33 2.05497 0.00000 0.00000 0.00001 0.00001 2.05499 A34 2.17328 0.00008 -0.00001 0.00024 0.00023 2.17352 D1 -3.13594 -0.00000 0.00052 0.00000 0.00052 -3.13541 D2 0.00499 -0.00002 -0.00051 -0.00055 -0.00106 0.00393 D3 -0.01590 0.00004 0.00053 0.00181 0.00234 -0.01357 D4 3.12502 0.00002 -0.00050 0.00126 0.00076 3.12578 D5 0.00338 0.00000 0.00021 0.00001 0.00022 0.00359 D6 3.13683 0.00002 0.00015 0.00036 0.00052 3.13735 D7 -3.11675 -0.00004 0.00020 -0.00179 -0.00159 -3.11834 D8 0.01671 -0.00002 0.00015 -0.00144 -0.00129 0.01541 D9 2.72271 0.00003 0.00000 0.00000 0.00000 2.72271 D10 -0.40609 0.00003 0.00105 0.00106 0.00210 -0.40399 D11 -0.41819 0.00005 0.00106 0.00057 0.00162 -0.41657 D12 2.73618 0.00005 0.00210 0.00162 0.00373 2.73991 D13 -0.01265 0.00003 0.00052 0.00108 0.00159 -0.01105 D14 3.10543 0.00004 0.00042 0.00158 0.00199 3.10743 D15 3.12827 0.00002 -0.00051 0.00052 0.00001 3.12828 D16 -0.03683 0.00002 -0.00062 0.00103 0.00041 -0.03642 D17 -3.13387 0.00002 0.00035 0.00136 0.00171 -3.13216 D18 -0.03615 0.00002 0.00034 0.00261 0.00294 -0.03321 D19 -0.00276 0.00002 -0.00051 0.00050 -0.00001 -0.00277 D20 3.09496 0.00002 -0.00052 0.00174 0.00122 3.09619 D21 3.13765 -0.00002 -0.00034 -0.00154 -0.00188 3.13576 D22 -0.03844 0.00002 -0.00042 0.00008 -0.00034 -0.03878 D23 0.00660 -0.00002 0.00052 -0.00067 -0.00014 0.00646 D24 3.11370 0.00002 0.00044 0.00095 0.00140 3.11510 D25 -0.00212 -0.00001 0.00030 -0.00014 0.00016 -0.00196 D26 -3.10827 -0.00001 0.00031 -0.00115 -0.00085 -3.10912 D27 0.00659 -0.00001 0.00006 -0.00031 -0.00026 0.00633 D28 -3.12767 -0.00001 -0.00020 -0.00031 -0.00052 -3.12818 D29 -0.00822 0.00002 -0.00036 0.00061 0.00025 -0.00797 D30 -3.11565 -0.00002 -0.00029 -0.00101 -0.00130 -3.11694 D31 3.12421 0.00003 -0.00004 0.00061 0.00057 3.12478 D32 0.01679 -0.00002 0.00003 -0.00101 -0.00098 0.01581 D33 -0.00450 0.00000 0.00009 0.00003 0.00012 -0.00438 D34 3.14045 -0.00000 -0.00000 -0.00024 -0.00024 3.14021 D35 -3.13813 -0.00001 0.00015 -0.00032 -0.00017 -3.13830 D36 0.00682 -0.00002 0.00005 -0.00059 -0.00053 0.00628 D37 -0.00293 0.00001 -0.00008 0.00048 0.00040 -0.00253 D38 -3.13081 -0.00001 -0.00016 -0.00043 -0.00059 -3.13141 D39 3.13530 0.00002 0.00001 0.00076 0.00077 3.13607 D40 0.00742 -0.00001 -0.00007 -0.00016 -0.00022 0.00719 D41 -3.13878 -0.00000 0.00004 -0.00008 -0.00004 -3.13882 D42 0.00212 0.00001 0.00004 -0.00001 0.00003 0.00215 D43 0.00610 -0.00001 -0.00005 -0.00034 -0.00040 0.00570 D44 -3.13620 0.00000 -0.00006 -0.00027 -0.00033 -3.13653 D45 0.01165 -0.00003 -0.00023 -0.00105 -0.00127 0.01038 D46 -3.10652 -0.00004 -0.00013 -0.00155 -0.00168 -3.10819 D47 3.13924 -0.00000 -0.00015 -0.00011 -0.00026 3.13898 D48 0.02106 -0.00001 -0.00005 -0.00061 -0.00066 0.02040 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006000 0.001800 NO RMS Displacement 0.001776 0.001200 NO Predicted change in Energy=-7.190427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357242 -0.611412 0.506351 2 6 0 0.018165 0.338817 1.474502 3 6 0 1.235210 0.154069 2.272252 4 6 0 1.975363 1.127342 2.892263 5 8 0 3.045067 0.591225 3.532525 6 6 0 2.996294 -0.757701 3.325596 7 6 0 1.922747 -1.082572 2.561642 8 1 0 1.628297 -2.078131 2.261103 9 1 0 3.783938 -1.330999 3.789666 10 1 0 1.893060 2.202486 2.938684 11 6 0 -1.503935 -0.443601 -0.260408 12 6 0 -2.286595 0.692394 -0.061365 13 6 0 -1.947415 1.655338 0.889075 14 6 0 -0.803207 1.469454 1.653245 15 1 0 -0.551555 2.200032 2.415965 16 1 0 -2.584897 2.520638 1.022434 17 7 0 -3.497633 0.878052 -0.867757 18 8 0 -4.167114 1.893299 -0.671032 19 8 0 -3.774487 0.008440 -1.695215 20 1 0 -1.796756 -1.168644 -1.009739 21 1 0 0.267328 -1.483422 0.340023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407545 0.000000 3 C 2.498053 1.466879 0.000000 4 C 3.762564 2.542133 1.370949 0.000000 5 O 4.709540 3.668965 2.248327 1.357064 0.000000 6 C 4.383577 3.673983 2.245501 2.187113 1.365577 7 C 3.105570 2.613360 1.444207 2.235128 2.236920 8 H 3.028660 3.008804 2.266574 3.285403 3.278599 9 H 5.333604 4.725390 3.317225 3.181150 2.075330 10 H 4.347198 3.021974 2.252313 1.079289 2.067832 11 C 1.389599 2.436982 3.778160 4.951031 6.012539 12 C 2.396792 2.792100 4.258952 5.203593 6.430622 13 C 2.795226 2.437101 3.781017 4.436184 5.748482 14 C 2.417490 1.408880 2.503708 3.061480 4.371749 15 H 3.404203 2.162187 2.720138 2.786187 4.095199 16 H 3.877954 3.426462 4.664324 5.121866 6.459078 17 N 3.737477 4.258849 5.725698 6.644816 7.889973 18 O 4.709027 4.953413 6.393196 7.142394 8.448719 19 O 4.112016 4.953834 6.392110 7.440274 8.612504 20 H 2.163617 3.426052 4.659813 5.892882 6.868228 21 H 1.085429 2.160945 2.711398 4.030807 4.712968 6 7 8 9 10 6 C 0.000000 7 C 1.357082 0.000000 8 H 2.179013 1.080816 0.000000 9 H 1.079080 2.243611 2.746179 0.000000 10 H 3.182693 3.306758 4.341993 4.096963 0.000000 11 C 5.762825 4.484908 4.340574 6.719537 5.364284 12 C 6.440745 5.267754 5.328794 7.468328 5.361921 13 C 6.016615 5.027105 5.348548 7.083787 4.387427 14 C 4.710965 3.843026 4.343623 5.783488 3.075638 15 H 4.707743 4.113257 4.804000 5.757754 2.499877 16 H 6.870354 5.972532 6.358772 7.940701 4.881121 17 N 7.901328 6.707112 6.693574 8.921478 6.730728 18 O 8.620630 7.509488 7.612914 9.670220 7.060550 19 O 8.463983 7.195111 7.014008 9.434395 7.642510 20 H 6.475905 5.157216 4.822506 7.362391 6.369404 21 H 4.109450 2.799408 2.428264 4.928470 4.793951 11 12 13 14 15 11 C 0.000000 12 C 1.393793 0.000000 13 C 2.433831 1.394863 0.000000 14 C 2.795151 2.396696 1.388424 0.000000 15 H 3.880566 3.379423 2.139278 1.085732 0.000000 16 H 3.406005 2.146178 1.083010 2.162713 2.485799 17 N 2.467888 1.466748 2.468564 3.736996 4.605414 18 O 3.566824 2.313055 2.723532 4.110691 4.764022 19 O 2.723678 2.313241 3.567776 4.709061 5.664995 20 H 1.083019 2.145418 3.406328 3.877910 4.963260 21 H 2.139888 3.379025 3.880511 3.404421 4.306732 16 17 18 19 20 16 H 0.000000 17 N 2.665332 0.000000 18 O 2.400998 1.231922 0.000000 19 O 3.887400 1.231893 2.180779 0.000000 20 H 4.285055 2.664978 3.887006 2.401422 0.000000 21 H 4.963202 4.605456 5.664694 4.764884 2.486240 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7896562 0.3002826 0.2729455 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3083359123 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000110 0.000029 0.000080 Rot= 1.000000 0.000004 0.000049 0.000042 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) = -665.582009391 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041785 -0.000021481 0.000019794 2 6 0.000009329 0.000071776 -0.000028971 3 6 0.000057287 -0.000025194 -0.000063604 4 6 -0.000033255 -0.000025138 0.000044095 5 8 -0.000000547 0.000041695 0.000004552 6 6 -0.000009312 -0.000053644 -0.000013801 7 6 -0.000010522 0.000029933 0.000023319 8 1 0.000008459 -0.000002247 -0.000004018 9 1 0.000006676 0.000010825 0.000000219 10 1 0.000001172 -0.000001213 0.000009366 11 6 0.000033869 -0.000021167 0.000002720 12 6 0.000023559 0.000014476 0.000025305 13 6 -0.000020199 0.000003515 0.000000329 14 6 0.000018764 -0.000038006 -0.000006412 15 1 -0.000008403 0.000010329 -0.000009750 16 1 0.000000818 -0.000001689 -0.000001242 17 7 -0.000025662 0.000009270 -0.000013666 18 8 -0.000001818 -0.000006898 -0.000006832 19 8 0.000003499 0.000007003 0.000008999 20 1 -0.000011642 0.000003504 0.000000176 21 1 -0.000000286 -0.000005648 0.000009422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071776 RMS 0.000023270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061391 RMS 0.000012121 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 14 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.94D-07 DEPred=-7.19D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.39D-03 DXMaxT set to 1.09D+00 ITU= 0 1 0 Eigenvalues --- 0.00406 0.00957 0.01367 0.01574 0.01725 Eigenvalues --- 0.01783 0.01826 0.01970 0.02117 0.02218 Eigenvalues --- 0.02324 0.02447 0.02692 0.02729 0.04960 Eigenvalues --- 0.05250 0.10692 0.11174 0.11916 0.14070 Eigenvalues --- 0.15467 0.15771 0.15973 0.16052 0.17851 Eigenvalues --- 0.20154 0.21593 0.22416 0.22680 0.24306 Eigenvalues --- 0.25150 0.28981 0.29923 0.33371 0.34616 Eigenvalues --- 0.34985 0.35358 0.35608 0.35777 0.36161 Eigenvalues --- 0.36182 0.36400 0.36958 0.39557 0.40241 Eigenvalues --- 0.42480 0.43712 0.44355 0.47002 0.47855 Eigenvalues --- 0.49801 0.50571 0.52285 0.53929 0.86666 Eigenvalues --- 0.909601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.71762220D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11822 -0.11822 Iteration 1 RMS(Cart)= 0.00019523 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65987 0.00001 -0.00000 0.00004 0.00003 2.65991 R2 2.62596 -0.00001 0.00000 -0.00004 -0.00004 2.62592 R3 2.05116 0.00000 -0.00002 0.00002 0.00001 2.05117 R4 2.77200 0.00002 0.00001 0.00005 0.00006 2.77206 R5 2.66240 -0.00001 -0.00003 -0.00003 -0.00006 2.66234 R6 2.59072 -0.00000 -0.00000 -0.00002 -0.00002 2.59070 R7 2.72916 -0.00001 -0.00002 -0.00000 -0.00002 2.72913 R8 2.56448 -0.00001 0.00001 -0.00004 -0.00003 2.56445 R9 2.03956 -0.00000 -0.00000 0.00000 -0.00000 2.03956 R10 2.58057 0.00003 0.00000 0.00009 0.00009 2.58065 R11 2.56451 -0.00001 -0.00000 -0.00002 -0.00002 2.56449 R12 2.03917 -0.00000 -0.00000 -0.00000 -0.00000 2.03916 R13 2.04245 0.00000 -0.00000 0.00001 0.00001 2.04245 R14 2.63389 0.00002 0.00001 0.00005 0.00005 2.63394 R15 2.04661 0.00000 -0.00000 0.00000 0.00000 2.04661 R16 2.63591 -0.00002 -0.00003 -0.00004 -0.00007 2.63584 R17 2.77175 0.00003 0.00000 0.00010 0.00010 2.77185 R18 2.62374 0.00000 0.00001 0.00002 0.00003 2.62377 R19 2.04659 -0.00000 0.00001 -0.00001 -0.00000 2.04659 R20 2.05174 -0.00000 -0.00000 -0.00000 -0.00000 2.05173 R21 2.32800 -0.00001 0.00000 -0.00002 -0.00002 2.32798 R22 2.32794 -0.00001 0.00000 -0.00002 -0.00002 2.32792 A1 2.11542 -0.00000 0.00000 -0.00001 -0.00000 2.11542 A2 2.08782 -0.00000 0.00001 -0.00003 -0.00002 2.08779 A3 2.07978 0.00001 -0.00001 0.00004 0.00003 2.07981 A4 2.10636 -0.00000 0.00001 -0.00006 -0.00004 2.10632 A5 2.06411 -0.00000 -0.00002 0.00000 -0.00002 2.06408 A6 2.11271 0.00001 0.00001 0.00006 0.00007 2.11278 A7 2.21990 -0.00001 -0.00003 0.00002 -0.00001 2.21988 A8 2.22913 0.00001 0.00004 0.00000 0.00004 2.22918 A9 1.83408 -0.00000 -0.00001 -0.00002 -0.00003 1.83405 A10 1.93743 0.00001 0.00001 0.00003 0.00004 1.93747 A11 2.32606 0.00000 0.00002 0.00001 0.00003 2.32609 A12 2.01901 -0.00001 -0.00003 -0.00003 -0.00006 2.01895 A13 1.86564 -0.00001 -0.00002 -0.00000 -0.00002 1.86562 A14 1.92840 -0.00001 0.00000 -0.00004 -0.00004 1.92836 A15 2.01924 -0.00001 -0.00001 -0.00007 -0.00008 2.01916 A16 2.33551 0.00002 0.00001 0.00012 0.00012 2.33564 A17 1.85920 0.00001 0.00001 0.00004 0.00005 1.85925 A18 2.21845 0.00000 0.00004 -0.00000 0.00004 2.21849 A19 2.20502 -0.00001 -0.00005 -0.00003 -0.00008 2.20495 A20 2.07488 -0.00000 0.00001 -0.00002 -0.00000 2.07487 A21 2.12239 0.00001 0.00001 0.00006 0.00007 2.12246 A22 2.08590 -0.00001 -0.00002 -0.00005 -0.00007 2.08583 A23 2.12166 0.00000 -0.00001 0.00003 0.00002 2.12168 A24 2.08092 -0.00000 0.00003 -0.00004 -0.00002 2.08091 A25 2.08059 -0.00000 -0.00001 0.00001 -0.00000 2.08059 A26 2.07487 -0.00001 -0.00000 -0.00004 -0.00004 2.07483 A27 2.08558 0.00000 0.00000 0.00005 0.00005 2.08563 A28 2.12267 0.00001 0.00000 -0.00001 -0.00001 2.12266 A29 2.11538 0.00001 0.00003 0.00002 0.00005 2.11543 A30 2.08748 0.00001 0.00001 0.00009 0.00009 2.08757 A31 2.08010 -0.00002 -0.00003 -0.00011 -0.00014 2.07996 A32 2.05468 0.00001 -0.00003 0.00007 0.00004 2.05472 A33 2.05499 -0.00001 0.00000 -0.00004 -0.00004 2.05495 A34 2.17352 -0.00000 0.00003 -0.00003 -0.00000 2.17351 D1 -3.13541 -0.00001 0.00006 -0.00009 -0.00003 -3.13544 D2 0.00393 0.00001 -0.00012 0.00006 -0.00006 0.00387 D3 -0.01357 -0.00001 0.00028 -0.00001 0.00026 -0.01331 D4 3.12578 0.00001 0.00009 0.00014 0.00023 3.12601 D5 0.00359 -0.00000 0.00003 -0.00001 0.00001 0.00361 D6 3.13735 0.00000 0.00006 0.00008 0.00014 3.13749 D7 -3.11834 -0.00001 -0.00019 -0.00009 -0.00028 -3.11862 D8 0.01541 -0.00000 -0.00015 -0.00000 -0.00015 0.01526 D9 2.72271 0.00006 0.00000 0.00000 0.00000 2.72271 D10 -0.40399 0.00003 0.00025 -0.00004 0.00021 -0.40378 D11 -0.41657 0.00004 0.00019 -0.00016 0.00003 -0.41654 D12 2.73991 0.00001 0.00044 -0.00020 0.00024 2.74016 D13 -0.01105 -0.00001 0.00019 -0.00009 0.00010 -0.01095 D14 3.10743 -0.00001 0.00024 -0.00002 0.00022 3.10764 D15 3.12828 0.00001 0.00000 0.00007 0.00007 3.12836 D16 -0.03642 0.00002 0.00005 0.00014 0.00019 -0.03623 D17 -3.13216 -0.00001 0.00020 -0.00002 0.00018 -3.13199 D18 -0.03321 -0.00001 0.00035 0.00015 0.00050 -0.03271 D19 -0.00277 0.00001 -0.00000 0.00001 0.00000 -0.00277 D20 3.09619 0.00001 0.00014 0.00018 0.00032 3.09651 D21 3.13576 0.00001 -0.00022 0.00000 -0.00022 3.13554 D22 -0.03878 0.00002 -0.00004 0.00016 0.00012 -0.03866 D23 0.00646 -0.00001 -0.00002 -0.00003 -0.00005 0.00641 D24 3.11510 -0.00000 0.00017 0.00013 0.00030 3.11540 D25 -0.00196 -0.00001 0.00002 0.00002 0.00004 -0.00193 D26 -3.10912 -0.00001 -0.00010 -0.00012 -0.00022 -3.10934 D27 0.00633 -0.00000 -0.00003 -0.00004 -0.00007 0.00626 D28 -3.12818 -0.00000 -0.00006 -0.00015 -0.00021 -3.12839 D29 -0.00797 0.00001 0.00003 0.00004 0.00007 -0.00790 D30 -3.11694 0.00000 -0.00015 -0.00012 -0.00027 -3.11721 D31 3.12478 0.00001 0.00007 0.00018 0.00025 3.12502 D32 0.01581 -0.00000 -0.00012 0.00002 -0.00010 0.01571 D33 -0.00438 -0.00000 0.00001 -0.00002 -0.00000 -0.00438 D34 3.14021 0.00000 -0.00003 0.00006 0.00003 3.14024 D35 -3.13830 -0.00001 -0.00002 -0.00011 -0.00013 -3.13843 D36 0.00628 -0.00000 -0.00006 -0.00003 -0.00009 0.00619 D37 -0.00253 0.00000 0.00005 -0.00000 0.00005 -0.00248 D38 -3.13141 0.00000 -0.00007 0.00004 -0.00003 -3.13144 D39 3.13607 0.00000 0.00009 -0.00008 0.00001 3.13608 D40 0.00719 -0.00000 -0.00003 -0.00004 -0.00006 0.00713 D41 -3.13882 -0.00000 -0.00000 0.00010 0.00009 -3.13872 D42 0.00215 -0.00000 0.00000 0.00010 0.00010 0.00224 D43 0.00570 0.00000 -0.00005 0.00017 0.00013 0.00582 D44 -3.13653 0.00000 -0.00004 0.00017 0.00013 -3.13639 D45 0.01038 0.00000 -0.00015 0.00005 -0.00010 0.01028 D46 -3.10819 -0.00000 -0.00020 -0.00001 -0.00021 -3.10841 D47 3.13898 0.00000 -0.00003 0.00001 -0.00002 3.13896 D48 0.02040 -0.00000 -0.00008 -0.00006 -0.00013 0.02027 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.371676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4669 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3709 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4442 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3571 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0793 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3656 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3571 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0791 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0808 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3938 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3949 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4667 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3884 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2319 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2319 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.2046 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.623 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.1628 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6858 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.2645 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.0496 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.1908 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.72 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.085 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.0064 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.2736 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.6807 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8935 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.489 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6942 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8151 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.5241 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.1078 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.3385 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.8817 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6037 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5131 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.5623 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2282 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2093 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.8811 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.4949 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.6198 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.2026 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.6036 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.1808 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7246 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7421 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5333 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -179.6459 -DE/DX = 0.0 ! ! D2 D(11,1,2,14) 0.2253 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -0.7774 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) 179.0939 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) 0.2059 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) 179.7568 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) -178.6678 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) 0.8832 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 155.9999 -DE/DX = 0.0001 ! ! D10 D(1,2,3,7) -23.1469 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -23.8678 -DE/DX = 0.0 ! ! D12 D(14,2,3,7) 156.9854 -DE/DX = 0.0 ! ! D13 D(1,2,14,13) -0.6333 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) 178.0424 -DE/DX = 0.0 ! ! D15 D(3,2,14,13) 179.2375 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -2.0868 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -179.4598 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -1.9026 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) -0.1588 -DE/DX = 0.0 ! ! D20 D(7,3,4,10) 177.3985 -DE/DX = 0.0 ! ! D21 D(2,3,7,6) 179.6661 -DE/DX = 0.0 ! ! D22 D(2,3,7,8) -2.2219 -DE/DX = 0.0 ! ! D23 D(4,3,7,6) 0.37 -DE/DX = 0.0 ! ! D24 D(4,3,7,8) 178.4821 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.1126 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -178.1393 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.3628 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.2317 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) -0.4569 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -178.5878 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) 179.0367 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.9058 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.2508 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) 179.9206 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.8114 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) 0.3601 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -0.145 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) -179.4165 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) 179.6836 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.4121 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) -179.841 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.123 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.3264 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.7097 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.5948 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) -178.0864 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) 179.8501 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) 1.1689 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03047195 RMS(Int)= 0.01558628 Iteration 2 RMS(Cart)= 0.00158509 RMS(Int)= 0.01556790 Iteration 3 RMS(Cart)= 0.00001498 RMS(Int)= 0.01556790 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.01556790 Iteration 1 RMS(Cart)= 0.01833975 RMS(Int)= 0.00894565 Iteration 2 RMS(Cart)= 0.01054314 RMS(Int)= 0.00997858 Iteration 3 RMS(Cart)= 0.00605850 RMS(Int)= 0.01133579 Iteration 4 RMS(Cart)= 0.00348081 RMS(Int)= 0.01228667 Iteration 5 RMS(Cart)= 0.00199965 RMS(Int)= 0.01287613 Iteration 6 RMS(Cart)= 0.00114870 RMS(Int)= 0.01322692 Iteration 7 RMS(Cart)= 0.00065986 RMS(Int)= 0.01343211 Iteration 8 RMS(Cart)= 0.00037904 RMS(Int)= 0.01355113 Iteration 9 RMS(Cart)= 0.00021773 RMS(Int)= 0.01361986 Iteration 10 RMS(Cart)= 0.00012507 RMS(Int)= 0.01365947 Iteration 11 RMS(Cart)= 0.00007184 RMS(Int)= 0.01368225 Iteration 12 RMS(Cart)= 0.00004127 RMS(Int)= 0.01369536 Iteration 13 RMS(Cart)= 0.00002370 RMS(Int)= 0.01370289 Iteration 14 RMS(Cart)= 0.00001362 RMS(Int)= 0.01370721 Iteration 15 RMS(Cart)= 0.00000782 RMS(Int)= 0.01370970 Iteration 16 RMS(Cart)= 0.00000449 RMS(Int)= 0.01371113 Iteration 17 RMS(Cart)= 0.00000258 RMS(Int)= 0.01371195 Iteration 18 RMS(Cart)= 0.00000148 RMS(Int)= 0.01371242 Iteration 19 RMS(Cart)= 0.00000085 RMS(Int)= 0.01371269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362336 -0.619771 0.508624 2 6 0 0.061451 0.368611 1.417504 3 6 0 1.268107 0.171991 2.228176 4 6 0 1.927674 1.115068 2.974950 5 8 0 2.982288 0.567596 3.630350 6 6 0 2.990743 -0.763618 3.325023 7 6 0 1.966315 -1.065601 2.487479 8 1 0 1.712623 -2.048219 2.114792 9 1 0 3.767929 -1.346106 3.795257 10 1 0 1.795066 2.178261 3.108387 11 6 0 -1.525357 -0.463986 -0.235747 12 6 0 -2.286620 0.690230 -0.061381 13 6 0 -1.913404 1.679874 0.847738 14 6 0 -0.753009 1.505484 1.590009 15 1 0 -0.480173 2.253527 2.328197 16 1 0 -2.540151 2.554501 0.970811 17 7 0 -3.515513 0.862837 -0.843449 18 8 0 -4.167189 1.893292 -0.666887 19 8 0 -3.824091 -0.032251 -1.631749 20 1 0 -1.849720 -1.214901 -0.945770 21 1 0 0.240000 -1.511718 0.367498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408033 0.000000 3 C 2.498418 1.466925 0.000000 4 C 3.786367 2.542759 1.371894 0.000000 5 O 4.726681 3.669819 2.249669 1.357013 0.000000 6 C 4.381316 3.674415 2.246311 2.186808 1.365806 7 C 3.088243 2.613488 1.444426 2.234824 2.237339 8 H 2.987590 3.008928 2.267108 3.285194 3.278940 9 H 5.328096 4.725669 3.318052 3.180695 2.075254 10 H 4.386586 3.023134 2.253348 1.079708 2.067894 11 C 1.389595 2.438118 3.778733 4.972465 6.027415 12 C 2.396639 2.793560 4.259898 5.211532 6.434695 13 C 2.794490 2.438051 3.781710 4.426953 5.740025 14 C 2.416345 1.409106 2.504070 3.042457 4.358333 15 H 3.403024 2.162319 2.720162 2.740822 4.065293 16 H 3.877177 3.427241 4.664778 5.103920 6.443467 17 N 3.737480 4.260380 5.726707 6.653727 7.894521 18 O 4.708951 4.954870 6.394272 7.142546 8.446226 19 O 4.112192 4.955408 6.393060 7.457936 8.624169 20 H 2.163736 3.427120 4.660284 5.921951 6.889591 21 H 1.085493 2.161025 2.711826 4.067807 4.742350 6 7 8 9 10 6 C 0.000000 7 C 1.357249 0.000000 8 H 2.179093 1.081107 0.000000 9 H 1.079088 2.243831 2.746126 0.000000 10 H 3.182960 3.307188 4.342483 4.096968 0.000000 11 C 5.758821 4.468744 4.303410 6.711632 5.402769 12 C 6.436767 5.259951 5.313076 7.461762 5.377902 13 C 6.013173 5.027783 5.352772 7.079687 4.371690 14 C 4.709010 3.848460 4.357010 5.782176 3.041510 15 H 4.705751 4.126413 4.833106 5.758124 2.406465 16 H 6.866078 5.976091 6.370228 7.936253 4.848184 17 N 7.896384 6.698089 6.675241 8.913224 6.749045 18 O 8.615713 7.504995 7.605618 9.662843 7.062746 19 O 8.458513 7.180853 6.982542 9.424297 7.676599 20 H 6.470967 5.135330 4.769879 7.352043 6.421386 21 H 4.107699 2.770109 2.347230 4.921711 4.852489 11 12 13 14 15 11 C 0.000000 12 C 1.393607 0.000000 13 C 2.433240 1.394698 0.000000 14 C 2.794408 2.396600 1.388486 0.000000 15 H 3.879574 3.378939 2.138922 1.085785 0.000000 16 H 3.405416 2.145974 1.083020 2.162804 2.485275 17 N 2.467891 1.466834 2.468688 3.737131 4.605067 18 O 3.566780 2.313123 2.723818 4.111034 4.763862 19 O 2.723856 2.313407 3.567906 4.709129 5.664604 20 H 1.083151 2.145355 3.405943 3.877298 4.962309 21 H 2.139657 3.378805 3.879953 3.403543 4.305817 16 17 18 19 20 16 H 0.000000 17 N 2.665446 0.000000 18 O 2.401355 1.231947 0.000000 19 O 3.887558 1.231998 2.180915 0.000000 20 H 4.284667 2.665020 3.887069 2.401534 0.000000 21 H 4.962597 4.605300 5.664571 4.764729 2.485901 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7877745 0.3008114 0.2724840 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3594058316 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.006703 -0.008639 0.010163 Rot= 0.999999 0.001218 -0.000244 0.000259 Ang= 0.15 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) = -665.581492675 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001679093 0.001446493 -0.001869376 2 6 -0.003186787 -0.003670316 0.004004929 3 6 -0.002733244 0.000319403 0.004196993 4 6 0.002011350 0.000539396 -0.002765360 5 8 -0.000664288 0.000005956 0.000110306 6 6 -0.000986733 -0.000429316 0.000800951 7 6 0.001559085 0.000340012 -0.001852173 8 1 0.000783864 0.000338317 -0.000341423 9 1 0.000045916 0.000005324 -0.000111674 10 1 0.000578535 -0.000291896 -0.000190315 11 6 0.000202151 -0.000118296 -0.000061060 12 6 -0.000223938 -0.000114161 -0.000323174 13 6 0.000324206 0.000068665 0.000563514 14 6 0.000873552 0.001118118 -0.001620012 15 1 -0.000182224 0.000305573 -0.000545661 16 1 -0.000004837 -0.000025703 0.000063538 17 7 0.000157309 -0.000071802 0.000027371 18 8 -0.000014613 0.000008480 -0.000005667 19 8 0.000013265 0.000074979 0.000056973 20 1 -0.000037053 0.000007650 0.000156662 21 1 -0.000194607 0.000143124 -0.000295340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004196993 RMS 0.001264419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002134182 RMS 0.000518756 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 15 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00966 0.01367 0.01576 0.01725 Eigenvalues --- 0.01783 0.01827 0.01971 0.02117 0.02218 Eigenvalues --- 0.02328 0.02448 0.02693 0.02729 0.04960 Eigenvalues --- 0.05250 0.10706 0.11174 0.11909 0.14063 Eigenvalues --- 0.15467 0.15770 0.15972 0.16051 0.17817 Eigenvalues --- 0.20123 0.21555 0.22409 0.22675 0.24294 Eigenvalues --- 0.25148 0.28977 0.29918 0.33369 0.34615 Eigenvalues --- 0.34983 0.35358 0.35608 0.35777 0.36161 Eigenvalues --- 0.36182 0.36400 0.36957 0.39553 0.40243 Eigenvalues --- 0.42474 0.43702 0.44353 0.47003 0.47849 Eigenvalues --- 0.49797 0.50570 0.52284 0.53929 0.86666 Eigenvalues --- 0.909601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.72051474D-04 EMin= 4.05691395D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04607754 RMS(Int)= 0.00081917 Iteration 2 RMS(Cart)= 0.00140288 RMS(Int)= 0.00012368 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00012368 Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000657 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000712 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000746 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66080 -0.00010 0.00000 -0.00003 0.00002 2.66081 R2 2.62595 -0.00016 0.00000 -0.00048 -0.00048 2.62548 R3 2.05128 -0.00019 0.00000 -0.00064 -0.00064 2.05065 R4 2.77209 0.00029 0.00000 0.00015 0.00015 2.77224 R5 2.66282 0.00038 0.00000 0.00084 0.00088 2.66370 R6 2.59250 -0.00024 0.00000 -0.00008 -0.00003 2.59247 R7 2.72957 0.00024 0.00000 0.00114 0.00119 2.73075 R8 2.56438 -0.00040 0.00000 -0.00157 -0.00158 2.56280 R9 2.04035 -0.00038 0.00000 -0.00108 -0.00108 2.03927 R10 2.58100 -0.00017 0.00000 0.00057 0.00051 2.58151 R11 2.56483 -0.00055 0.00000 -0.00159 -0.00161 2.56322 R12 2.03918 -0.00002 0.00000 -0.00010 -0.00010 2.03908 R13 2.04300 -0.00037 0.00000 -0.00094 -0.00094 2.04206 R14 2.63354 -0.00005 0.00000 0.00013 0.00009 2.63363 R15 2.04686 -0.00010 0.00000 -0.00019 -0.00019 2.04667 R16 2.63560 0.00016 0.00000 0.00051 0.00047 2.63606 R17 2.77191 -0.00017 0.00000 -0.00066 -0.00066 2.77125 R18 2.62386 -0.00047 0.00000 -0.00133 -0.00133 2.62253 R19 2.04661 -0.00001 0.00000 -0.00010 -0.00010 2.04651 R20 2.05184 -0.00021 0.00000 -0.00042 -0.00042 2.05141 R21 2.32804 0.00001 0.00000 0.00006 0.00006 2.32810 R22 2.32814 -0.00009 0.00000 -0.00020 -0.00020 2.32794 A1 2.11646 0.00013 0.00000 0.00100 0.00106 2.11752 A2 2.08715 0.00023 0.00000 0.00289 0.00285 2.08999 A3 2.07933 -0.00035 0.00000 -0.00375 -0.00379 2.07554 A4 2.10623 -0.00009 0.00000 0.00159 0.00101 2.10724 A5 2.06168 -0.00017 0.00000 -0.00112 -0.00155 2.06013 A6 2.11289 0.00038 0.00000 0.00342 0.00284 2.11573 A7 2.21949 0.00058 0.00000 0.00394 0.00343 2.22293 A8 2.22896 -0.00028 0.00000 0.00041 -0.00010 2.22887 A9 1.83265 -0.00020 0.00000 -0.00098 -0.00134 1.83132 A10 1.93821 0.00006 0.00000 0.00093 0.00096 1.93917 A11 2.32559 0.00032 0.00000 0.00339 0.00336 2.32894 A12 2.01865 -0.00036 0.00000 -0.00400 -0.00403 2.01462 A13 1.86509 0.00015 0.00000 0.00049 0.00041 1.86550 A14 1.92852 -0.00009 0.00000 -0.00061 -0.00072 1.92780 A15 2.01880 0.00009 0.00000 0.00008 0.00006 2.01886 A16 2.33563 0.00002 0.00000 0.00091 0.00089 2.33652 A17 1.85979 0.00013 0.00000 0.00115 0.00119 1.86098 A18 2.21860 0.00024 0.00000 0.00402 0.00400 2.22260 A19 2.20442 -0.00038 0.00000 -0.00506 -0.00509 2.19934 A20 2.07489 0.00003 0.00000 0.00065 0.00062 2.07551 A21 2.12240 -0.00001 0.00000 -0.00031 -0.00030 2.12210 A22 2.08589 -0.00001 0.00000 -0.00033 -0.00032 2.08557 A23 2.12124 -0.00009 0.00000 -0.00116 -0.00124 2.12001 A24 2.08104 0.00008 0.00000 0.00052 0.00055 2.08159 A25 2.08086 0.00001 0.00000 0.00069 0.00072 2.08158 A26 2.07485 0.00007 0.00000 0.00058 0.00054 2.07540 A27 2.08548 0.00001 0.00000 0.00054 0.00055 2.08603 A28 2.12271 -0.00007 0.00000 -0.00101 -0.00100 2.12171 A29 2.11640 0.00007 0.00000 0.00128 0.00133 2.11773 A30 2.08729 0.00041 0.00000 0.00456 0.00454 2.09182 A31 2.07936 -0.00049 0.00000 -0.00583 -0.00586 2.07350 A32 2.05464 0.00001 0.00000 0.00078 0.00078 2.05542 A33 2.05499 0.00001 0.00000 -0.00027 -0.00027 2.05472 A34 2.17355 -0.00002 0.00000 -0.00051 -0.00051 2.17304 D1 3.10718 0.00087 0.00000 0.02937 0.02931 3.13649 D2 0.03904 -0.00095 0.00000 -0.03033 -0.03030 0.00874 D3 -0.05881 0.00098 0.00000 0.03582 0.03577 -0.02304 D4 -3.12695 -0.00084 0.00000 -0.02389 -0.02383 3.13240 D5 -0.01169 0.00039 0.00000 0.01154 0.01154 -0.00015 D6 3.12758 0.00031 0.00000 0.01080 0.01079 3.13838 D7 -3.12899 0.00027 0.00000 0.00503 0.00503 -3.12396 D8 0.01028 0.00019 0.00000 0.00429 0.00429 0.01457 D9 2.93215 -0.00213 0.00000 0.00000 0.00000 2.93215 D10 -0.28912 -0.00025 0.00000 0.06469 0.06471 -0.22441 D11 -0.28507 -0.00029 0.00000 0.06128 0.06133 -0.22373 D12 2.77685 0.00160 0.00000 0.12596 0.12604 2.90289 D13 -0.04615 0.00098 0.00000 0.03226 0.03223 -0.01392 D14 3.07734 0.00095 0.00000 0.03280 0.03277 3.11011 D15 -3.11400 -0.00082 0.00000 -0.02760 -0.02759 3.14159 D16 0.00949 -0.00086 0.00000 -0.02707 -0.02705 -0.01756 D17 3.10698 0.00011 0.00000 0.02498 0.02503 3.13200 D18 -0.07902 0.00059 0.00000 0.03456 0.03459 -0.04442 D19 0.03062 -0.00142 0.00000 -0.02799 -0.02795 0.00267 D20 3.12781 -0.00094 0.00000 -0.01840 -0.01839 3.10942 D21 -3.10317 -0.00010 0.00000 -0.02591 -0.02581 -3.12898 D22 0.01043 -0.00047 0.00000 -0.02197 -0.02187 -0.01144 D23 -0.02729 0.00149 0.00000 0.02761 0.02759 0.00030 D24 3.08631 0.00112 0.00000 0.03156 0.03153 3.11784 D25 -0.02217 0.00080 0.00000 0.01758 0.01758 -0.00459 D26 -3.12789 0.00039 0.00000 0.00965 0.00971 -3.11818 D27 0.00356 0.00021 0.00000 0.00121 0.00121 0.00477 D28 -3.11794 -0.00043 0.00000 -0.01465 -0.01463 -3.13257 D29 0.01500 -0.00107 0.00000 -0.01814 -0.01813 -0.00313 D30 -3.09890 -0.00072 0.00000 -0.02223 -0.02219 -3.12108 D31 3.13149 -0.00026 0.00000 0.00166 0.00165 3.13314 D32 0.01760 0.00009 0.00000 -0.00243 -0.00241 0.01519 D33 -0.01006 0.00016 0.00000 0.00632 0.00632 -0.00374 D34 3.14127 -0.00002 0.00000 0.00057 0.00057 -3.14134 D35 3.13380 0.00023 0.00000 0.00705 0.00705 3.14085 D36 0.00195 0.00005 0.00000 0.00130 0.00130 0.00325 D37 0.00317 -0.00013 0.00000 -0.00445 -0.00444 -0.00127 D38 -3.12045 -0.00031 0.00000 -0.01149 -0.01150 -3.13195 D39 3.13502 0.00005 0.00000 0.00130 0.00130 3.13632 D40 0.01140 -0.00012 0.00000 -0.00574 -0.00575 0.00565 D41 3.14118 0.00009 0.00000 0.00295 0.00295 -3.13905 D42 -0.00104 0.00009 0.00000 0.00307 0.00307 0.00204 D43 0.00910 -0.00009 0.00000 -0.00265 -0.00266 0.00645 D44 -3.13311 -0.00009 0.00000 -0.00253 -0.00254 -3.13565 D45 0.02564 -0.00046 0.00000 -0.01532 -0.01533 0.01031 D46 -3.09794 -0.00043 0.00000 -0.01596 -0.01597 -3.11391 D47 -3.13433 -0.00027 0.00000 -0.00810 -0.00811 3.14075 D48 0.02528 -0.00025 0.00000 -0.00874 -0.00875 0.01653 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.140621 0.001800 NO RMS Displacement 0.046032 0.001200 NO Predicted change in Energy=-3.495630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393253 -0.640300 0.553431 2 6 0 0.027471 0.347619 1.464248 3 6 0 1.239811 0.158569 2.268360 4 6 0 1.897952 1.101394 3.016678 5 8 0 2.977431 0.565119 3.638244 6 6 0 3.019267 -0.755635 3.291795 7 6 0 1.991892 -1.060337 2.460247 8 1 0 1.775853 -2.035647 2.048161 9 1 0 3.828507 -1.326045 3.720844 10 1 0 1.746299 2.157261 3.180018 11 6 0 -1.542585 -0.476641 -0.209803 12 6 0 -2.287650 0.692072 -0.063979 13 6 0 -1.906285 1.691871 0.830915 14 6 0 -0.758999 1.510566 1.590389 15 1 0 -0.478120 2.277962 2.304987 16 1 0 -2.513647 2.583499 0.925387 17 7 0 -3.502320 0.872637 -0.865567 18 8 0 -4.138273 1.917215 -0.716604 19 8 0 -3.816149 -0.030754 -1.642073 20 1 0 -1.868501 -1.232434 -0.913762 21 1 0 0.195931 -1.542889 0.427895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408042 0.000000 3 C 2.499214 1.467005 0.000000 4 C 3.788232 2.544978 1.371877 0.000000 5 O 4.725529 3.670944 2.249709 1.356175 0.000000 6 C 4.376898 3.675315 2.247143 2.186686 1.366078 7 C 3.082417 2.614059 1.445053 2.234171 2.236308 8 H 2.980978 3.012930 2.269451 3.285415 3.276604 9 H 5.322218 4.726653 3.318905 3.180464 2.075489 10 H 4.393517 3.028702 2.254422 1.079136 2.064116 11 C 1.389343 2.438632 3.779750 4.973697 6.026879 12 C 2.396904 2.795337 4.262324 5.213180 6.437674 13 C 2.793794 2.438757 3.783541 4.427012 5.744680 14 C 2.415632 1.409571 2.506548 3.043207 4.364458 15 H 3.404616 2.165338 2.728453 2.745275 4.080715 16 H 3.876507 3.427362 4.666081 5.102190 6.448674 17 N 3.737490 4.261820 5.728804 6.654855 7.897219 18 O 4.709464 4.957133 6.397393 7.144156 8.451397 19 O 4.111934 4.956391 6.394534 7.458999 8.624937 20 H 2.163246 3.427274 4.660729 5.922945 6.887308 21 H 1.085156 2.162505 2.715135 4.073193 4.742023 6 7 8 9 10 6 C 0.000000 7 C 1.356398 0.000000 8 H 2.175117 1.080609 0.000000 9 H 1.079036 2.243403 2.741311 0.000000 10 H 3.180866 3.306255 4.343092 4.094081 0.000000 11 C 5.757562 4.467930 4.305918 6.709701 5.407872 12 C 6.443636 5.268504 5.330445 7.470278 5.379873 13 C 6.025552 5.042336 5.379053 7.095586 4.367636 14 C 4.722896 3.864402 4.382996 5.799173 3.036717 15 H 4.733732 4.155636 4.873764 5.791420 2.393384 16 H 6.882067 5.994433 6.402885 7.957514 4.838613 17 N 7.903545 6.706996 6.693806 8.922465 6.750186 18 O 8.627964 7.519117 7.631902 9.678804 7.061832 19 O 8.461171 7.184874 6.993419 9.427588 7.679895 20 H 6.465626 5.129931 4.764395 7.344674 6.427740 21 H 4.097916 2.754775 2.316080 4.907763 4.865073 11 12 13 14 15 11 C 0.000000 12 C 1.393656 0.000000 13 C 2.432656 1.394945 0.000000 14 C 2.793508 2.396589 1.387781 0.000000 15 H 3.878801 3.376603 2.134490 1.085561 0.000000 16 H 3.405301 2.146489 1.082966 2.161528 2.477907 17 N 2.468023 1.466482 2.469114 3.736908 4.601428 18 O 3.567211 2.313374 2.725319 4.111821 4.759924 19 O 2.723841 2.312827 3.568008 4.708571 5.661439 20 H 1.083052 2.145120 3.405419 3.876314 4.961490 21 H 2.136815 3.377153 3.878841 3.403949 4.310073 16 17 18 19 20 16 H 0.000000 17 N 2.666841 0.000000 18 O 2.404054 1.231978 0.000000 19 O 3.888789 1.231895 2.180559 0.000000 20 H 4.284860 2.665147 3.887290 2.401625 0.000000 21 H 4.961491 4.602702 5.662819 4.761103 2.481593 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7914350 0.3006493 0.2719735 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2388949193 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000937 -0.008799 0.006947 Rot= 0.999997 0.001245 0.001422 0.001523 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581856253 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676601 0.000449876 -0.000478727 2 6 -0.000505799 -0.000656778 0.000529564 3 6 -0.000587296 -0.000109794 0.000894639 4 6 0.000376757 0.000231821 -0.000781288 5 8 0.000121380 -0.000236854 -0.000019862 6 6 0.000057328 0.000365172 0.000120112 7 6 -0.000055764 -0.000114509 -0.000151162 8 1 0.000029339 0.000062584 -0.000041784 9 1 -0.000041260 -0.000056409 -0.000006821 10 1 -0.000078804 -0.000010399 0.000038587 11 6 -0.000225823 0.000129611 -0.000024015 12 6 -0.000118023 -0.000073460 -0.000114343 13 6 -0.000017144 -0.000113611 0.000046797 14 6 0.000110426 0.000180420 -0.000034021 15 1 0.000145815 -0.000015587 -0.000036721 16 1 -0.000032197 0.000017815 -0.000035916 17 7 0.000110522 -0.000041325 0.000007123 18 8 0.000101280 0.000095835 0.000145018 19 8 -0.000021694 -0.000138241 -0.000098366 20 1 0.000048237 0.000014658 -0.000001749 21 1 -0.000093881 0.000019175 0.000042934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894639 RMS 0.000263851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665492 RMS 0.000126265 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 15 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.64D-04 DEPred=-3.50D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.8300D+00 5.9841D-01 Trust test= 1.04D+00 RLast= 1.99D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00928 0.01364 0.01554 0.01718 Eigenvalues --- 0.01782 0.01827 0.01931 0.02134 0.02218 Eigenvalues --- 0.02318 0.02445 0.02693 0.02728 0.04986 Eigenvalues --- 0.05249 0.10703 0.11174 0.11959 0.14117 Eigenvalues --- 0.15471 0.15776 0.15979 0.16053 0.17852 Eigenvalues --- 0.20151 0.21610 0.22428 0.22682 0.24304 Eigenvalues --- 0.25154 0.28979 0.29925 0.33372 0.34617 Eigenvalues --- 0.34985 0.35356 0.35607 0.35774 0.36159 Eigenvalues --- 0.36181 0.36397 0.36967 0.39572 0.40253 Eigenvalues --- 0.42475 0.43715 0.44355 0.47028 0.47877 Eigenvalues --- 0.49796 0.50586 0.52287 0.53934 0.86675 Eigenvalues --- 0.909641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.37424944D-06 EMin= 4.05699176D-03 Quartic linear search produced a step of 0.09237. Iteration 1 RMS(Cart)= 0.00681707 RMS(Int)= 0.00002079 Iteration 2 RMS(Cart)= 0.00002794 RMS(Int)= 0.00001330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001330 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66081 -0.00015 0.00000 -0.00045 -0.00045 2.66037 R2 2.62548 0.00011 -0.00004 0.00033 0.00028 2.62576 R3 2.05065 -0.00007 -0.00006 -0.00017 -0.00023 2.05042 R4 2.77224 -0.00014 0.00001 -0.00038 -0.00037 2.77187 R5 2.66370 -0.00007 0.00008 -0.00007 0.00002 2.66372 R6 2.59247 -0.00009 -0.00000 -0.00006 -0.00006 2.59241 R7 2.73075 -0.00007 0.00011 -0.00033 -0.00021 2.73054 R8 2.56280 0.00011 -0.00015 0.00048 0.00033 2.56313 R9 2.03927 0.00001 -0.00010 0.00008 -0.00002 2.03925 R10 2.58151 -0.00019 0.00005 -0.00069 -0.00065 2.58087 R11 2.56322 0.00010 -0.00015 0.00040 0.00025 2.56347 R12 2.03908 -0.00000 -0.00001 0.00002 0.00001 2.03909 R13 2.04206 -0.00005 -0.00009 -0.00006 -0.00015 2.04191 R14 2.63363 -0.00017 0.00001 -0.00048 -0.00047 2.63315 R15 2.04667 -0.00002 -0.00002 -0.00002 -0.00004 2.04663 R16 2.63606 0.00003 0.00004 0.00030 0.00034 2.63640 R17 2.77125 -0.00020 -0.00006 -0.00066 -0.00072 2.77053 R18 2.62253 0.00004 -0.00012 -0.00002 -0.00015 2.62238 R19 2.04651 0.00003 -0.00001 0.00005 0.00004 2.04655 R20 2.05141 0.00000 -0.00004 0.00006 0.00002 2.05143 R21 2.32810 0.00005 0.00001 0.00014 0.00014 2.32824 R22 2.32794 0.00017 -0.00002 0.00024 0.00022 2.32817 A1 2.11752 0.00000 0.00010 -0.00008 0.00003 2.11754 A2 2.08999 0.00003 0.00026 0.00002 0.00028 2.09027 A3 2.07554 -0.00003 -0.00035 0.00008 -0.00027 2.07526 A4 2.10724 0.00011 0.00009 0.00065 0.00068 2.10792 A5 2.06013 0.00007 -0.00014 0.00037 0.00018 2.06031 A6 2.11573 -0.00017 0.00026 -0.00099 -0.00079 2.11494 A7 2.22293 -0.00010 0.00032 -0.00120 -0.00094 2.22199 A8 2.22887 0.00005 -0.00001 0.00089 0.00083 2.22969 A9 1.83132 0.00005 -0.00012 0.00033 0.00017 1.83149 A10 1.93917 -0.00002 0.00009 -0.00020 -0.00010 1.93907 A11 2.32894 -0.00003 0.00031 -0.00024 0.00006 2.32900 A12 2.01462 0.00005 -0.00037 0.00052 0.00014 2.01476 A13 1.86550 -0.00002 0.00004 -0.00014 -0.00011 1.86538 A14 1.92780 0.00006 -0.00007 0.00041 0.00033 1.92813 A15 2.01886 0.00004 0.00001 0.00051 0.00051 2.01937 A16 2.33652 -0.00009 0.00008 -0.00092 -0.00084 2.33568 A17 1.86098 -0.00007 0.00011 -0.00040 -0.00028 1.86070 A18 2.22260 0.00001 0.00037 -0.00009 0.00028 2.22287 A19 2.19934 0.00006 -0.00047 0.00052 0.00004 2.19938 A20 2.07551 -0.00002 0.00006 -0.00005 0.00000 2.07552 A21 2.12210 -0.00002 -0.00003 -0.00004 -0.00007 2.12203 A22 2.08557 0.00004 -0.00003 0.00009 0.00006 2.08563 A23 2.12001 -0.00001 -0.00011 0.00000 -0.00012 2.11989 A24 2.08159 0.00009 0.00005 0.00026 0.00032 2.08191 A25 2.08158 -0.00008 0.00007 -0.00026 -0.00019 2.08138 A26 2.07540 0.00004 0.00005 0.00013 0.00018 2.07557 A27 2.08603 -0.00006 0.00005 -0.00066 -0.00061 2.08542 A28 2.12171 0.00002 -0.00009 0.00054 0.00045 2.12216 A29 2.11773 -0.00008 0.00012 -0.00036 -0.00023 2.11750 A30 2.09182 -0.00008 0.00042 -0.00099 -0.00058 2.09125 A31 2.07350 0.00016 -0.00054 0.00137 0.00082 2.07432 A32 2.05542 -0.00028 0.00007 -0.00090 -0.00083 2.05459 A33 2.05472 0.00011 -0.00002 0.00048 0.00045 2.05518 A34 2.17304 0.00017 -0.00005 0.00043 0.00038 2.17342 D1 3.13649 0.00018 0.00271 0.00138 0.00408 3.14057 D2 0.00874 -0.00017 -0.00280 -0.00036 -0.00316 0.00559 D3 -0.02304 0.00023 0.00330 0.00307 0.00638 -0.01666 D4 3.13240 -0.00011 -0.00220 0.00134 -0.00086 3.13154 D5 -0.00015 0.00007 0.00107 -0.00008 0.00099 0.00084 D6 3.13838 0.00003 0.00100 -0.00103 -0.00003 3.13834 D7 -3.12396 0.00001 0.00046 -0.00176 -0.00129 -3.12525 D8 0.01457 -0.00002 0.00040 -0.00271 -0.00232 0.01226 D9 2.93215 -0.00067 0.00000 0.00000 0.00000 2.93215 D10 -0.22441 -0.00029 0.00598 0.00254 0.00852 -0.21589 D11 -0.22373 -0.00031 0.00567 0.00181 0.00748 -0.21626 D12 2.90289 0.00007 0.01164 0.00435 0.01599 2.91888 D13 -0.01392 0.00018 0.00298 0.00097 0.00394 -0.00998 D14 3.11011 0.00019 0.00303 0.00197 0.00499 3.11511 D15 3.14159 -0.00017 -0.00255 -0.00079 -0.00334 3.13825 D16 -0.01756 -0.00016 -0.00250 0.00021 -0.00229 -0.01985 D17 3.13200 0.00017 0.00231 0.00299 0.00530 3.13730 D18 -0.04442 0.00023 0.00320 0.00614 0.00934 -0.03509 D19 0.00267 -0.00013 -0.00258 0.00090 -0.00168 0.00099 D20 3.10942 -0.00008 -0.00170 0.00406 0.00236 3.11178 D21 -3.12898 -0.00017 -0.00238 -0.00327 -0.00565 -3.13463 D22 -0.01144 -0.00017 -0.00202 -0.00183 -0.00384 -0.01529 D23 0.00030 0.00014 0.00255 -0.00119 0.00136 0.00166 D24 3.11784 0.00014 0.00291 0.00025 0.00316 3.12100 D25 -0.00459 0.00008 0.00162 -0.00027 0.00135 -0.00324 D26 -3.11818 0.00004 0.00090 -0.00279 -0.00189 -3.12007 D27 0.00477 0.00002 0.00011 -0.00054 -0.00042 0.00434 D28 -3.13257 -0.00003 -0.00135 0.00132 -0.00003 -3.13260 D29 -0.00313 -0.00010 -0.00167 0.00108 -0.00059 -0.00372 D30 -3.12108 -0.00010 -0.00205 -0.00032 -0.00237 -3.12345 D31 3.13314 -0.00003 0.00015 -0.00124 -0.00108 3.13206 D32 0.01519 -0.00004 -0.00022 -0.00264 -0.00286 0.01233 D33 -0.00374 0.00002 0.00058 -0.00006 0.00052 -0.00322 D34 -3.14134 -0.00002 0.00005 -0.00089 -0.00084 3.14101 D35 3.14085 0.00006 0.00065 0.00087 0.00152 -3.14081 D36 0.00325 0.00001 0.00012 0.00004 0.00016 0.00342 D37 -0.00127 -0.00001 -0.00041 0.00065 0.00024 -0.00103 D38 -3.13195 -0.00007 -0.00106 -0.00085 -0.00192 -3.13386 D39 3.13632 0.00004 0.00012 0.00148 0.00160 3.13792 D40 0.00565 -0.00003 -0.00053 -0.00003 -0.00056 0.00509 D41 -3.13905 0.00001 0.00027 -0.00144 -0.00117 -3.14022 D42 0.00204 0.00002 0.00028 -0.00143 -0.00115 0.00089 D43 0.00645 -0.00003 -0.00025 -0.00225 -0.00249 0.00395 D44 -3.13565 -0.00002 -0.00023 -0.00224 -0.00247 -3.13812 D45 0.01031 -0.00010 -0.00142 -0.00111 -0.00253 0.00778 D46 -3.11391 -0.00010 -0.00147 -0.00208 -0.00356 -3.11746 D47 3.14075 -0.00003 -0.00075 0.00041 -0.00034 3.14041 D48 0.01653 -0.00004 -0.00081 -0.00055 -0.00136 0.01517 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021730 0.001800 NO RMS Displacement 0.006818 0.001200 NO Predicted change in Energy=-5.265929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398089 -0.644313 0.559304 2 6 0 0.022872 0.343288 1.469992 3 6 0 1.235674 0.155412 2.273327 4 6 0 1.892443 1.099717 3.020927 5 8 0 2.976946 0.566959 3.637133 6 6 0 3.024200 -0.752114 3.286354 7 6 0 1.995206 -1.059891 2.457732 8 1 0 1.784023 -2.034581 2.041881 9 1 0 3.837635 -1.320263 3.710452 10 1 0 1.734800 2.153869 3.189529 11 6 0 -1.545636 -0.478811 -0.206485 12 6 0 -2.287688 0.691937 -0.064062 13 6 0 -1.904819 1.692504 0.829608 14 6 0 -0.759055 1.509857 1.590912 15 1 0 -0.474698 2.278995 2.302269 16 1 0 -2.509336 2.586535 0.919784 17 7 0 -3.499503 0.875265 -0.868641 18 8 0 -4.132724 1.921738 -0.720729 19 8 0 -3.813922 -0.027251 -1.646112 20 1 0 -1.871670 -1.234514 -0.910452 21 1 0 0.187974 -1.549239 0.437087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407805 0.000000 3 C 2.499323 1.466811 0.000000 4 C 3.787844 2.544185 1.371846 0.000000 5 O 4.725576 3.670569 2.249748 1.356351 0.000000 6 C 4.377268 3.675193 2.246920 2.186459 1.365735 7 C 3.082952 2.614315 1.444941 2.234201 2.236390 8 H 2.982028 3.013797 2.269432 3.285439 3.276569 9 H 5.322405 4.726466 3.318606 3.180491 2.075517 10 H 4.392848 3.027492 2.254414 1.079127 2.064354 11 C 1.389492 2.438573 3.779867 4.972758 6.026672 12 C 2.396818 2.795276 4.262080 5.211232 6.436679 13 C 2.793567 2.438538 3.782813 4.424079 5.742880 14 C 2.415566 1.409580 2.505825 3.040329 4.362772 15 H 3.404339 2.164999 2.726869 2.740533 4.077594 16 H 3.876298 3.427384 4.665569 5.099126 6.446856 17 N 3.737233 4.261376 5.728181 6.652233 7.895659 18 O 4.708567 4.955778 6.395621 7.139912 8.448301 19 O 4.112486 4.956651 6.394825 7.457473 8.624479 20 H 2.163322 3.427137 4.660894 5.922240 6.887301 21 H 1.085034 2.162363 2.715748 4.074115 4.743095 6 7 8 9 10 6 C 0.000000 7 C 1.356528 0.000000 8 H 2.175195 1.080532 0.000000 9 H 1.079041 2.243133 2.740748 0.000000 10 H 3.180670 3.306296 4.343113 4.094248 0.000000 11 C 5.758300 4.469146 4.308387 6.710443 5.406031 12 C 6.444123 5.269870 5.333642 7.470977 5.376199 13 C 6.025528 5.043477 5.382224 7.095901 4.362214 14 C 4.722717 3.865351 4.385620 5.799275 3.031442 15 H 4.732687 4.156050 4.876122 5.790842 2.384275 16 H 6.882386 5.996049 6.406774 7.958325 4.832352 17 N 7.903862 6.708309 6.697312 8.923118 6.745480 18 O 8.627152 7.519591 7.634944 9.678458 7.054916 19 O 8.462538 7.187061 6.997689 9.429262 7.676524 20 H 6.466485 5.131071 4.766600 7.345493 6.426322 21 H 4.098525 2.754733 2.314799 4.907889 4.866376 11 12 13 14 15 11 C 0.000000 12 C 1.393405 0.000000 13 C 2.432511 1.395124 0.000000 14 C 2.793590 2.396801 1.387703 0.000000 15 H 3.878950 3.377160 2.134935 1.085569 0.000000 16 H 3.404930 2.146295 1.082988 2.161742 2.479031 17 N 2.467705 1.466101 2.468795 3.736598 4.601584 18 O 3.566526 2.312526 2.723904 4.110349 4.758918 19 O 2.724252 2.312899 3.568112 4.708846 5.662058 20 H 1.083031 2.144916 3.405341 3.876379 4.961639 21 H 2.136681 3.376822 3.878500 3.403858 4.309689 16 17 18 19 20 16 H 0.000000 17 N 2.665960 0.000000 18 O 2.401797 1.232053 0.000000 19 O 3.888141 1.232012 2.180946 0.000000 20 H 4.284484 2.665100 3.887196 2.402295 0.000000 21 H 4.961160 4.602242 5.661860 4.761443 2.481340 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7914791 0.3007289 0.2720010 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2899621324 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000553 -0.000103 0.000341 Rot= 1.000000 0.000057 0.000182 0.000186 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581861441 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363673 0.000240383 -0.000337589 2 6 -0.000246111 -0.000312484 0.000210118 3 6 -0.000348886 -0.000039582 0.000600070 4 6 0.000344550 0.000124091 -0.000465790 5 8 0.000001154 -0.000034828 -0.000020994 6 6 -0.000005007 0.000036373 0.000013558 7 6 0.000002386 -0.000029441 0.000007104 8 1 -0.000007119 0.000004528 -0.000008956 9 1 0.000002201 -0.000005425 -0.000006331 10 1 0.000000212 -0.000012678 0.000009755 11 6 -0.000053917 0.000027203 -0.000023274 12 6 0.000004746 0.000009603 0.000015851 13 6 -0.000014200 -0.000038863 -0.000029065 14 6 -0.000051857 0.000048744 0.000035559 15 1 -0.000005173 -0.000010612 -0.000029289 16 1 0.000007015 0.000011154 0.000011829 17 7 0.000006309 0.000007601 -0.000001117 18 8 -0.000019933 -0.000003094 -0.000013717 19 8 0.000005320 0.000012023 0.000017175 20 1 0.000029673 -0.000015378 0.000006621 21 1 -0.000015037 -0.000019317 0.000008482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600070 RMS 0.000147097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505698 RMS 0.000079182 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 15 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.19D-06 DEPred=-5.27D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 1.8300D+00 8.3535D-02 Trust test= 9.85D-01 RLast= 2.78D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00406 0.00865 0.01344 0.01590 0.01713 Eigenvalues --- 0.01783 0.01826 0.01926 0.02139 0.02219 Eigenvalues --- 0.02353 0.02441 0.02695 0.02726 0.04992 Eigenvalues --- 0.05249 0.10713 0.11175 0.12133 0.14317 Eigenvalues --- 0.15472 0.15760 0.15996 0.16048 0.17884 Eigenvalues --- 0.20196 0.21699 0.22524 0.22762 0.24278 Eigenvalues --- 0.25199 0.28970 0.29969 0.33457 0.34630 Eigenvalues --- 0.34999 0.35360 0.35606 0.35754 0.36147 Eigenvalues --- 0.36184 0.36393 0.37111 0.39701 0.40310 Eigenvalues --- 0.42478 0.43713 0.44347 0.47242 0.47755 Eigenvalues --- 0.49768 0.50561 0.52290 0.53934 0.86704 Eigenvalues --- 0.910001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.28647452D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04764 -0.04764 Iteration 1 RMS(Cart)= 0.00088544 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66037 -0.00004 -0.00002 -0.00010 -0.00012 2.66024 R2 2.62576 0.00003 0.00001 0.00009 0.00010 2.62586 R3 2.05042 0.00001 -0.00001 0.00002 0.00001 2.05043 R4 2.77187 0.00006 -0.00002 0.00021 0.00019 2.77206 R5 2.66372 0.00006 0.00000 0.00010 0.00010 2.66382 R6 2.59241 -0.00001 -0.00000 -0.00007 -0.00008 2.59234 R7 2.73054 0.00001 -0.00001 0.00011 0.00010 2.73064 R8 2.56313 0.00000 0.00002 -0.00003 -0.00001 2.56312 R9 2.03925 -0.00001 -0.00000 -0.00002 -0.00002 2.03923 R10 2.58087 -0.00003 -0.00003 0.00003 -0.00001 2.58086 R11 2.56347 -0.00001 0.00001 -0.00006 -0.00005 2.56342 R12 2.03909 0.00000 0.00000 0.00000 0.00000 2.03909 R13 2.04191 0.00000 -0.00001 0.00000 -0.00000 2.04191 R14 2.63315 0.00001 -0.00002 0.00001 -0.00001 2.63315 R15 2.04663 -0.00000 -0.00000 -0.00001 -0.00001 2.04662 R16 2.63640 -0.00002 0.00002 -0.00007 -0.00005 2.63635 R17 2.77053 0.00001 -0.00003 0.00010 0.00006 2.77059 R18 2.62238 0.00001 -0.00001 0.00003 0.00002 2.62240 R19 2.04655 0.00001 0.00000 0.00002 0.00002 2.04657 R20 2.05143 -0.00003 0.00000 -0.00008 -0.00007 2.05135 R21 2.32824 0.00001 0.00001 -0.00001 -0.00000 2.32824 R22 2.32817 -0.00002 0.00001 -0.00004 -0.00003 2.32813 A1 2.11754 -0.00000 0.00000 -0.00000 -0.00000 2.11754 A2 2.09027 0.00001 0.00001 0.00010 0.00011 2.09038 A3 2.07526 -0.00001 -0.00001 -0.00009 -0.00010 2.07516 A4 2.10792 -0.00007 0.00003 -0.00035 -0.00031 2.10761 A5 2.06031 -0.00001 0.00001 -0.00001 -0.00000 2.06030 A6 2.11494 0.00007 -0.00004 0.00035 0.00032 2.11525 A7 2.22199 0.00011 -0.00004 0.00071 0.00066 2.22265 A8 2.22969 -0.00010 0.00004 -0.00067 -0.00064 2.22906 A9 1.83149 -0.00001 0.00001 -0.00003 -0.00002 1.83147 A10 1.93907 -0.00001 -0.00000 0.00001 0.00000 1.93907 A11 2.32900 0.00001 0.00000 0.00007 0.00007 2.32908 A12 2.01476 -0.00000 0.00001 -0.00007 -0.00006 2.01470 A13 1.86538 0.00001 -0.00001 0.00004 0.00004 1.86542 A14 1.92813 -0.00000 0.00002 -0.00005 -0.00004 1.92810 A15 2.01937 0.00001 0.00002 -0.00003 -0.00001 2.01936 A16 2.33568 -0.00001 -0.00004 0.00008 0.00004 2.33572 A17 1.86070 0.00000 -0.00001 0.00003 0.00002 1.86071 A18 2.22287 -0.00001 0.00001 -0.00014 -0.00013 2.22274 A19 2.19938 0.00001 0.00000 0.00012 0.00012 2.19950 A20 2.07552 0.00001 0.00000 0.00002 0.00002 2.07554 A21 2.12203 -0.00004 -0.00000 -0.00025 -0.00025 2.12178 A22 2.08563 0.00003 0.00000 0.00023 0.00023 2.08586 A23 2.11989 -0.00001 -0.00001 -0.00003 -0.00003 2.11986 A24 2.08191 -0.00000 0.00002 -0.00001 0.00001 2.08192 A25 2.08138 0.00001 -0.00001 0.00003 0.00002 2.08141 A26 2.07557 0.00001 0.00001 0.00003 0.00003 2.07561 A27 2.08542 0.00001 -0.00003 0.00013 0.00011 2.08552 A28 2.12216 -0.00002 0.00002 -0.00016 -0.00014 2.12202 A29 2.11750 -0.00000 -0.00001 -0.00001 -0.00002 2.11748 A30 2.09125 0.00001 -0.00003 0.00013 0.00010 2.09135 A31 2.07432 -0.00001 0.00004 -0.00011 -0.00008 2.07425 A32 2.05459 0.00004 -0.00004 0.00014 0.00010 2.05469 A33 2.05518 -0.00002 0.00002 -0.00010 -0.00008 2.05510 A34 2.17342 -0.00002 0.00002 -0.00005 -0.00003 2.17339 D1 3.14057 0.00009 0.00019 -0.00061 -0.00041 3.14016 D2 0.00559 -0.00008 -0.00015 0.00009 -0.00006 0.00553 D3 -0.01666 0.00011 0.00030 -0.00012 0.00019 -0.01647 D4 3.13154 -0.00006 -0.00004 0.00058 0.00054 3.13208 D5 0.00084 0.00003 0.00005 -0.00010 -0.00005 0.00078 D6 3.13834 0.00002 -0.00000 0.00009 0.00009 3.13844 D7 -3.12525 0.00001 -0.00006 -0.00059 -0.00065 -3.12590 D8 0.01226 0.00000 -0.00011 -0.00039 -0.00050 0.01176 D9 2.93215 -0.00051 0.00000 0.00000 0.00000 2.93215 D10 -0.21589 -0.00027 0.00041 0.00048 0.00089 -0.21500 D11 -0.21626 -0.00033 0.00036 -0.00072 -0.00036 -0.21662 D12 2.91888 -0.00009 0.00076 -0.00024 0.00052 2.91941 D13 -0.00998 0.00008 0.00019 -0.00006 0.00013 -0.00985 D14 3.11511 0.00008 0.00024 0.00022 0.00046 3.11557 D15 3.13825 -0.00009 -0.00016 0.00064 0.00048 3.13874 D16 -0.01985 -0.00010 -0.00011 0.00093 0.00082 -0.01903 D17 3.13730 0.00012 0.00025 0.00037 0.00063 3.13793 D18 -0.03509 0.00012 0.00044 0.00081 0.00126 -0.03383 D19 0.00099 -0.00008 -0.00008 -0.00002 -0.00010 0.00089 D20 3.11178 -0.00007 0.00011 0.00042 0.00053 3.11232 D21 -3.13463 -0.00012 -0.00027 -0.00039 -0.00066 -3.13529 D22 -0.01529 -0.00012 -0.00018 -0.00017 -0.00036 -0.01564 D23 0.00166 0.00008 0.00006 0.00001 0.00007 0.00173 D24 3.12100 0.00007 0.00015 0.00022 0.00037 3.12137 D25 -0.00324 0.00005 0.00006 0.00002 0.00009 -0.00315 D26 -3.12007 0.00004 -0.00009 -0.00033 -0.00042 -3.12050 D27 0.00434 0.00001 -0.00002 -0.00002 -0.00004 0.00431 D28 -3.13260 -0.00003 -0.00000 -0.00036 -0.00036 -3.13296 D29 -0.00372 -0.00005 -0.00003 0.00001 -0.00002 -0.00375 D30 -3.12345 -0.00005 -0.00011 -0.00020 -0.00032 -3.12377 D31 3.13206 -0.00001 -0.00005 0.00044 0.00039 3.13245 D32 0.01233 -0.00001 -0.00014 0.00023 0.00009 0.01242 D33 -0.00322 0.00001 0.00002 0.00008 0.00010 -0.00311 D34 3.14101 -0.00000 -0.00004 0.00017 0.00013 3.14114 D35 -3.14081 0.00003 0.00007 -0.00011 -0.00004 -3.14085 D36 0.00342 0.00001 0.00001 -0.00002 -0.00001 0.00341 D37 -0.00103 -0.00001 0.00001 -0.00005 -0.00004 -0.00107 D38 -3.13386 -0.00003 -0.00009 0.00000 -0.00009 -3.13395 D39 3.13792 0.00000 0.00008 -0.00014 -0.00007 3.13785 D40 0.00509 -0.00001 -0.00003 -0.00009 -0.00012 0.00498 D41 -3.14022 0.00000 -0.00006 0.00010 0.00004 -3.14018 D42 0.00089 0.00001 -0.00005 0.00017 0.00012 0.00101 D43 0.00395 -0.00001 -0.00012 0.00019 0.00007 0.00402 D44 -3.13812 -0.00000 -0.00012 0.00026 0.00015 -3.13798 D45 0.00778 -0.00004 -0.00012 0.00004 -0.00008 0.00770 D46 -3.11746 -0.00003 -0.00017 -0.00024 -0.00041 -3.11788 D47 3.14041 -0.00002 -0.00002 -0.00001 -0.00003 3.14039 D48 0.01517 -0.00002 -0.00006 -0.00030 -0.00036 0.01481 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003356 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-1.629486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397752 -0.643770 0.559728 2 6 0 0.022885 0.344096 1.470177 3 6 0 1.235521 0.156033 2.273905 4 6 0 1.892952 1.099653 3.021712 5 8 0 2.977419 0.566114 3.637296 6 6 0 3.024065 -0.752790 3.285812 7 6 0 1.994687 -1.059699 2.457388 8 1 0 1.783029 -2.033970 2.040801 9 1 0 3.837614 -1.321384 3.709098 10 1 0 1.735619 2.153679 3.191305 11 6 0 -1.545309 -0.478697 -0.206240 12 6 0 -2.287684 0.691881 -0.064142 13 6 0 -1.905085 1.692746 0.829270 14 6 0 -0.759305 1.510597 1.590690 15 1 0 -0.475042 2.280197 2.301524 16 1 0 -2.509717 2.586731 0.919240 17 7 0 -3.499580 0.874663 -0.868785 18 8 0 -4.133144 1.920983 -0.721278 19 8 0 -3.813747 -0.028243 -1.645877 20 1 0 -1.870941 -1.234829 -0.909924 21 1 0 0.188146 -1.548890 0.438110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407740 0.000000 3 C 2.499133 1.466912 0.000000 4 C 3.787903 2.544657 1.371806 0.000000 5 O 4.725147 3.670826 2.249713 1.356346 0.000000 6 C 4.376328 3.675156 2.246955 2.186483 1.365732 7 C 3.081862 2.614045 1.444992 2.234191 2.236339 8 H 2.980275 3.013124 2.269408 3.285401 3.276553 9 H 5.321279 4.726388 3.318648 3.180507 2.075510 10 H 4.393425 3.028254 2.254398 1.079113 2.064300 11 C 1.389548 2.438564 3.779816 4.973178 6.026563 12 C 2.396877 2.795321 4.262226 5.212149 6.437217 13 C 2.793566 2.438583 3.783102 4.425342 5.743966 14 C 2.415553 1.409634 2.506183 3.041573 4.363914 15 H 3.404322 2.165076 2.727428 2.742217 4.079442 16 H 3.876310 3.427393 4.665857 5.100519 6.448208 17 N 3.737329 4.261456 5.728360 6.653269 7.896295 18 O 4.708724 4.955969 6.395993 7.141316 8.449434 19 O 4.112492 4.956630 6.394822 7.458214 8.624680 20 H 2.163218 3.427020 4.660618 5.922369 6.886740 21 H 1.085039 2.162376 2.715492 4.073836 4.742159 6 7 8 9 10 6 C 0.000000 7 C 1.356502 0.000000 8 H 2.175235 1.080531 0.000000 9 H 1.079042 2.243130 2.740859 0.000000 10 H 3.180658 3.306289 4.343076 4.094210 0.000000 11 C 5.757493 4.468115 4.306495 6.709385 5.407143 12 C 6.443908 5.269236 5.332143 7.470599 5.377895 13 C 6.025924 5.043307 5.381301 7.096265 4.364217 14 C 4.723372 3.865496 4.385204 5.799950 3.033178 15 H 4.734087 4.156773 4.876361 5.792379 2.386365 16 H 6.883009 5.996000 6.405970 7.958975 4.834532 17 N 7.903621 6.707619 6.695655 8.922670 6.747408 18 O 8.627368 7.519222 7.633599 9.678541 7.057253 19 O 8.461808 7.186000 6.995601 9.428218 7.678188 20 H 6.465110 5.129575 4.764126 7.343735 6.427234 21 H 4.097026 2.753249 2.312482 4.906091 4.866597 11 12 13 14 15 11 C 0.000000 12 C 1.393401 0.000000 13 C 2.432464 1.395098 0.000000 14 C 2.793572 2.396812 1.387714 0.000000 15 H 3.878897 3.377099 2.134866 1.085530 0.000000 16 H 3.404943 2.146345 1.082998 2.161679 2.478826 17 N 2.467737 1.466135 2.468819 3.736648 4.601545 18 O 3.566598 2.312626 2.724066 4.110523 4.758999 19 O 2.724202 2.312862 3.568073 4.708823 5.661963 20 H 1.083025 2.145048 3.405386 3.876360 4.961586 21 H 2.136672 3.376840 3.878508 3.403904 4.309760 16 17 18 19 20 16 H 0.000000 17 N 2.666091 0.000000 18 O 2.402089 1.232050 0.000000 19 O 3.888239 1.231995 2.180913 0.000000 20 H 4.284647 2.665354 3.887454 2.402493 0.000000 21 H 4.961181 4.602272 5.661956 4.761357 2.481062 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7915412 0.3007133 0.2719871 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2804484761 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000048 -0.000238 0.000071 Rot= 1.000000 0.000019 0.000005 -0.000012 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) = -665.581861557 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275438 0.000215629 -0.000372970 2 6 -0.000223544 -0.000262530 0.000310177 3 6 -0.000356359 -0.000104604 0.000501382 4 6 0.000301108 0.000145969 -0.000445457 5 8 0.000009899 -0.000030549 -0.000004384 6 6 0.000008075 0.000039607 0.000007735 7 6 -0.000004668 -0.000008173 0.000001386 8 1 0.000001832 0.000001296 0.000007691 9 1 -0.000004039 -0.000007495 0.000000838 10 1 -0.000003547 0.000002746 -0.000002255 11 6 -0.000007296 0.000006167 0.000003160 12 6 -0.000009346 0.000003801 -0.000005782 13 6 0.000004542 -0.000010946 -0.000007472 14 6 -0.000011732 0.000010623 -0.000000931 15 1 0.000008490 -0.000002904 0.000006743 16 1 0.000002196 0.000001649 0.000002090 17 7 0.000008013 0.000000490 0.000007086 18 8 0.000000431 0.000001610 0.000000395 19 8 0.000000642 -0.000003360 -0.000001852 20 1 0.000008107 -0.000002282 -0.000000799 21 1 -0.000008241 0.000003257 -0.000006782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501382 RMS 0.000136884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500266 RMS 0.000075604 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 15 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-07 DEPred=-1.63D-07 R= 7.13D-01 Trust test= 7.13D-01 RLast= 2.98D-03 DXMaxT set to 1.09D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00406 0.00923 0.01351 0.01603 0.01717 Eigenvalues --- 0.01784 0.01818 0.01921 0.02108 0.02227 Eigenvalues --- 0.02392 0.02489 0.02701 0.02729 0.04970 Eigenvalues --- 0.05248 0.10855 0.11176 0.12337 0.14595 Eigenvalues --- 0.14900 0.15752 0.16023 0.16086 0.18108 Eigenvalues --- 0.20515 0.22051 0.22582 0.23695 0.24921 Eigenvalues --- 0.25709 0.28985 0.30041 0.33458 0.34635 Eigenvalues --- 0.34932 0.35374 0.35604 0.35835 0.36138 Eigenvalues --- 0.36192 0.36390 0.37076 0.39686 0.40281 Eigenvalues --- 0.42546 0.43769 0.44168 0.47174 0.47640 Eigenvalues --- 0.49736 0.50562 0.52369 0.53926 0.86717 Eigenvalues --- 0.909971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.90919001D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79612 0.19464 0.00924 Iteration 1 RMS(Cart)= 0.00026659 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66024 0.00001 0.00003 -0.00003 0.00000 2.66025 R2 2.62586 -0.00000 -0.00002 0.00003 0.00000 2.62587 R3 2.05043 -0.00001 0.00000 -0.00001 -0.00001 2.05042 R4 2.77206 -0.00001 -0.00004 0.00002 -0.00002 2.77204 R5 2.66382 0.00000 -0.00002 0.00005 0.00003 2.66385 R6 2.59234 0.00000 0.00002 0.00000 0.00002 2.59235 R7 2.73064 0.00000 -0.00002 0.00000 -0.00001 2.73063 R8 2.56312 0.00001 -0.00000 0.00003 0.00003 2.56315 R9 2.03923 0.00000 0.00001 -0.00000 0.00000 2.03923 R10 2.58086 -0.00002 0.00001 -0.00008 -0.00008 2.58078 R11 2.56342 0.00001 0.00001 0.00001 0.00002 2.56344 R12 2.03909 0.00000 -0.00000 0.00001 0.00001 2.03910 R13 2.04191 -0.00000 0.00000 -0.00001 -0.00001 2.04190 R14 2.63315 -0.00000 0.00001 -0.00001 -0.00000 2.63314 R15 2.04662 -0.00000 0.00000 -0.00000 -0.00000 2.04662 R16 2.63635 -0.00000 0.00001 -0.00001 -0.00000 2.63635 R17 2.77059 -0.00001 -0.00001 -0.00003 -0.00004 2.77055 R18 2.62240 -0.00000 -0.00000 -0.00001 -0.00002 2.62238 R19 2.04657 0.00000 -0.00000 0.00001 0.00000 2.04657 R20 2.05135 0.00000 0.00002 -0.00001 0.00001 2.05136 R21 2.32824 0.00000 -0.00000 0.00001 0.00001 2.32824 R22 2.32813 0.00000 0.00000 0.00000 0.00001 2.32814 A1 2.11754 -0.00000 -0.00000 -0.00000 -0.00000 2.11754 A2 2.09038 0.00001 -0.00003 0.00007 0.00005 2.09043 A3 2.07516 -0.00001 0.00002 -0.00007 -0.00005 2.07512 A4 2.10761 0.00004 0.00006 0.00007 0.00013 2.10773 A5 2.06030 -0.00000 -0.00000 -0.00002 -0.00002 2.06028 A6 2.11525 -0.00003 -0.00006 -0.00005 -0.00011 2.11515 A7 2.22265 -0.00003 -0.00013 -0.00003 -0.00016 2.22249 A8 2.22906 0.00003 0.00012 0.00003 0.00015 2.22921 A9 1.83147 -0.00000 0.00000 0.00000 0.00001 1.83147 A10 1.93907 -0.00000 0.00000 -0.00002 -0.00002 1.93905 A11 2.32908 -0.00000 -0.00002 0.00001 -0.00000 2.32907 A12 2.01470 0.00001 0.00001 0.00001 0.00002 2.01472 A13 1.86542 0.00000 -0.00001 0.00001 0.00000 1.86542 A14 1.92810 0.00001 0.00000 0.00002 0.00003 1.92812 A15 2.01936 0.00000 -0.00000 0.00007 0.00007 2.01942 A16 2.33572 -0.00001 -0.00000 -0.00009 -0.00010 2.33562 A17 1.86071 -0.00000 -0.00000 -0.00002 -0.00002 1.86070 A18 2.22274 0.00001 0.00002 0.00003 0.00005 2.22280 A19 2.19950 -0.00000 -0.00002 -0.00001 -0.00004 2.19946 A20 2.07554 0.00000 -0.00000 0.00003 0.00002 2.07556 A21 2.12178 -0.00001 0.00005 -0.00011 -0.00006 2.12172 A22 2.08586 0.00001 -0.00005 0.00008 0.00004 2.08590 A23 2.11986 -0.00000 0.00001 -0.00003 -0.00002 2.11983 A24 2.08192 0.00000 -0.00000 0.00002 0.00002 2.08193 A25 2.08141 0.00000 -0.00000 0.00001 0.00001 2.08141 A26 2.07561 0.00000 -0.00001 0.00002 0.00001 2.07562 A27 2.08552 0.00000 -0.00002 0.00002 0.00001 2.08553 A28 2.12202 -0.00001 0.00002 -0.00004 -0.00002 2.12200 A29 2.11748 0.00000 0.00001 0.00001 0.00001 2.11750 A30 2.09135 -0.00001 -0.00001 -0.00005 -0.00007 2.09128 A31 2.07425 0.00001 0.00001 0.00005 0.00005 2.07430 A32 2.05469 -0.00000 -0.00001 0.00002 0.00001 2.05470 A33 2.05510 -0.00000 0.00001 -0.00002 -0.00001 2.05509 A34 2.17339 0.00000 0.00000 -0.00000 -0.00000 2.17339 D1 3.14016 0.00010 0.00005 0.00008 0.00013 3.14029 D2 0.00553 -0.00008 0.00004 0.00003 0.00008 0.00561 D3 -0.01647 0.00011 -0.00010 0.00013 0.00003 -0.01644 D4 3.13208 -0.00007 -0.00010 0.00008 -0.00002 3.13206 D5 0.00078 0.00004 0.00000 -0.00003 -0.00003 0.00075 D6 3.13844 0.00002 -0.00002 -0.00008 -0.00010 3.13834 D7 -3.12590 0.00003 0.00014 -0.00008 0.00007 -3.12583 D8 0.01176 0.00001 0.00012 -0.00013 -0.00001 0.01175 D9 2.93215 -0.00050 -0.00000 0.00000 0.00000 2.93215 D10 -0.21500 -0.00028 -0.00026 -0.00013 -0.00039 -0.21539 D11 -0.21662 -0.00031 0.00001 0.00005 0.00005 -0.21657 D12 2.91941 -0.00009 -0.00025 -0.00008 -0.00034 2.91907 D13 -0.00985 0.00008 -0.00006 -0.00002 -0.00008 -0.00994 D14 3.11557 0.00007 -0.00014 0.00007 -0.00007 3.11550 D15 3.13874 -0.00010 -0.00007 -0.00007 -0.00014 3.13860 D16 -0.01903 -0.00011 -0.00015 0.00002 -0.00012 -0.01915 D17 3.13793 0.00010 -0.00018 -0.00004 -0.00021 3.13772 D18 -0.03383 0.00011 -0.00034 0.00001 -0.00033 -0.03416 D19 0.00089 -0.00008 0.00004 0.00007 0.00011 0.00100 D20 3.11232 -0.00007 -0.00013 0.00012 -0.00001 3.11231 D21 -3.13529 -0.00010 0.00019 0.00004 0.00023 -3.13506 D22 -0.01564 -0.00012 0.00011 0.00005 0.00015 -0.01549 D23 0.00173 0.00008 -0.00003 -0.00007 -0.00009 0.00163 D24 3.12137 0.00006 -0.00011 -0.00006 -0.00017 3.12120 D25 -0.00315 0.00005 -0.00003 -0.00005 -0.00008 -0.00323 D26 -3.12050 0.00004 0.00010 -0.00009 0.00002 -3.12048 D27 0.00431 0.00001 0.00001 0.00000 0.00001 0.00432 D28 -3.13296 -0.00002 0.00007 0.00007 0.00015 -3.13282 D29 -0.00375 -0.00005 0.00001 0.00004 0.00005 -0.00369 D30 -3.12377 -0.00004 0.00009 0.00004 0.00012 -3.12364 D31 3.13245 -0.00002 -0.00007 -0.00005 -0.00012 3.13233 D32 0.01242 -0.00001 0.00001 -0.00005 -0.00004 0.01238 D33 -0.00311 0.00001 -0.00003 0.00001 -0.00001 -0.00313 D34 3.14114 -0.00000 -0.00002 -0.00000 -0.00002 3.14112 D35 -3.14085 0.00003 -0.00001 0.00006 0.00006 -3.14080 D36 0.00341 0.00001 0.00000 0.00005 0.00005 0.00346 D37 -0.00107 -0.00001 0.00001 0.00000 0.00001 -0.00107 D38 -3.13395 -0.00003 0.00004 -0.00003 0.00001 -3.13394 D39 3.13785 0.00000 -0.00000 0.00001 0.00001 3.13787 D40 0.00498 -0.00001 0.00003 -0.00001 0.00001 0.00499 D41 -3.14018 0.00001 0.00000 0.00006 0.00006 -3.14011 D42 0.00101 0.00001 -0.00001 0.00007 0.00006 0.00107 D43 0.00402 -0.00001 0.00001 0.00005 0.00006 0.00408 D44 -3.13798 -0.00001 -0.00001 0.00006 0.00005 -3.13792 D45 0.00770 -0.00004 0.00004 0.00001 0.00004 0.00775 D46 -3.11788 -0.00003 0.00012 -0.00008 0.00003 -3.11784 D47 3.14039 -0.00002 0.00001 0.00003 0.00004 3.14043 D48 0.01481 -0.00001 0.00009 -0.00006 0.00003 0.01484 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.878193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,21) 1.085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4669 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4096 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3718 -DE/DX = 0.0 ! ! R7 R(3,7) 1.445 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3563 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0791 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3657 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3565 -DE/DX = 0.0 ! ! R12 R(6,9) 1.079 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0805 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3934 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3951 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4661 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3877 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0855 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2321 -DE/DX = 0.0 ! ! R22 R(17,19) 1.232 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.3263 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.7702 -DE/DX = 0.0 ! ! A3 A(11,1,21) 118.8981 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7569 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.0468 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.1951 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.3485 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7157 -DE/DX = 0.0 ! ! A9 A(4,3,7) 104.9352 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.1006 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.4462 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.4336 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8808 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4717 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7007 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8269 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.6111 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.3538 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.0221 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.9195 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.5691 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.511 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.4588 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2852 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2559 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.9236 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.4917 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.5828 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.3228 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.8253 -DE/DX = 0.0 ! ! A31 A(13,14,15) 118.8455 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7252 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7485 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5263 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.918 -DE/DX = 0.0001 ! ! D2 D(11,1,2,14) 0.3168 -DE/DX = -0.0001 ! ! D3 D(21,1,2,3) -0.9438 -DE/DX = 0.0001 ! ! D4 D(21,1,2,14) 179.4551 -DE/DX = -0.0001 ! ! D5 D(2,1,11,12) 0.0448 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) 179.8192 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) -179.1008 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) 0.6736 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 167.9999 -DE/DX = -0.0005 ! ! D10 D(1,2,3,7) -12.3188 -DE/DX = -0.0003 ! ! D11 D(14,2,3,4) -12.4116 -DE/DX = -0.0003 ! ! D12 D(14,2,3,7) 167.2696 -DE/DX = -0.0001 ! ! D13 D(1,2,14,13) -0.5644 -DE/DX = 0.0001 ! ! D14 D(1,2,14,15) 178.5091 -DE/DX = 0.0001 ! ! D15 D(3,2,14,13) 179.8363 -DE/DX = -0.0001 ! ! D16 D(3,2,14,15) -1.0902 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) 179.7901 -DE/DX = 0.0001 ! ! D18 D(2,3,4,10) -1.9382 -DE/DX = 0.0001 ! ! D19 D(7,3,4,5) 0.051 -DE/DX = -0.0001 ! ! D20 D(7,3,4,10) 178.3227 -DE/DX = -0.0001 ! ! D21 D(2,3,7,6) -179.6388 -DE/DX = -0.0001 ! ! D22 D(2,3,7,8) -0.8964 -DE/DX = -0.0001 ! ! D23 D(4,3,7,6) 0.0989 -DE/DX = 0.0001 ! ! D24 D(4,3,7,8) 178.8414 -DE/DX = 0.0001 ! ! D25 D(3,4,5,6) -0.1806 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -178.7913 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.2467 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.5056 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) -0.2146 -DE/DX = -0.0001 ! ! D30 D(5,6,7,8) -178.9787 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) 179.4759 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.7118 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.1785 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) 179.9742 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.9576 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) 0.1951 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -0.0615 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) -179.5622 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) 179.7858 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.2851 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) -179.9188 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.0578 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.2305 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.7929 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.4412 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) -178.6412 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) 179.931 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) 0.8486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03044774 RMS(Int)= 0.01557980 Iteration 2 RMS(Cart)= 0.00158386 RMS(Int)= 0.01556134 Iteration 3 RMS(Cart)= 0.00001479 RMS(Int)= 0.01556134 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01556134 Iteration 1 RMS(Cart)= 0.01830850 RMS(Int)= 0.00893419 Iteration 2 RMS(Cart)= 0.01051609 RMS(Int)= 0.00996598 Iteration 3 RMS(Cart)= 0.00603771 RMS(Int)= 0.01132042 Iteration 4 RMS(Cart)= 0.00346579 RMS(Int)= 0.01226840 Iteration 5 RMS(Cart)= 0.00198924 RMS(Int)= 0.01285549 Iteration 6 RMS(Cart)= 0.00114169 RMS(Int)= 0.01320454 Iteration 7 RMS(Cart)= 0.00065523 RMS(Int)= 0.01340851 Iteration 8 RMS(Cart)= 0.00037604 RMS(Int)= 0.01352671 Iteration 9 RMS(Cart)= 0.00021581 RMS(Int)= 0.01359491 Iteration 10 RMS(Cart)= 0.00012385 RMS(Int)= 0.01363417 Iteration 11 RMS(Cart)= 0.00007108 RMS(Int)= 0.01365674 Iteration 12 RMS(Cart)= 0.00004079 RMS(Int)= 0.01366970 Iteration 13 RMS(Cart)= 0.00002341 RMS(Int)= 0.01367715 Iteration 14 RMS(Cart)= 0.00001343 RMS(Int)= 0.01368142 Iteration 15 RMS(Cart)= 0.00000771 RMS(Int)= 0.01368387 Iteration 16 RMS(Cart)= 0.00000442 RMS(Int)= 0.01368528 Iteration 17 RMS(Cart)= 0.00000254 RMS(Int)= 0.01368609 Iteration 18 RMS(Cart)= 0.00000146 RMS(Int)= 0.01368655 Iteration 19 RMS(Cart)= 0.00000084 RMS(Int)= 0.01368682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401775 -0.648248 0.563943 2 6 0 0.067014 0.373364 1.412371 3 6 0 1.268864 0.176860 2.230161 4 6 0 1.841144 1.074321 3.097310 5 8 0 2.910923 0.530690 3.729385 6 6 0 3.019750 -0.756779 3.287013 7 6 0 2.042070 -1.034014 2.388275 8 1 0 1.875002 -1.986291 1.905146 9 1 0 3.823668 -1.333137 3.718156 10 1 0 1.629084 2.102859 3.347374 11 6 0 -1.565849 -0.494985 -0.179264 12 6 0 -2.287732 0.690888 -0.063730 13 6 0 -1.871798 1.715642 0.786322 14 6 0 -0.709780 1.544623 1.525444 15 1 0 -0.405197 2.329801 2.210444 16 1 0 -2.466424 2.617398 0.864886 17 7 0 -3.517545 0.861059 -0.843595 18 8 0 -4.134056 1.920355 -0.717716 19 8 0 -3.862794 -0.064700 -1.579716 20 1 0 -1.922303 -1.274276 -0.841738 21 1 0 0.162365 -1.570328 0.469340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408291 0.000000 3 C 2.499623 1.466914 0.000000 4 C 3.796824 2.545172 1.372913 0.000000 5 O 4.731160 3.671665 2.251494 1.356274 0.000000 6 C 4.374211 3.675617 2.248160 2.185870 1.365692 7 C 3.073984 2.614182 1.445359 2.233422 2.236466 8 H 2.961907 3.013241 2.269859 3.284775 3.276610 9 H 5.317189 4.726653 3.319826 3.179891 2.075351 10 H 4.409135 3.029102 2.255527 1.079534 2.064161 11 C 1.389574 2.439994 3.780515 4.980588 6.030839 12 C 2.396685 2.797235 4.263277 5.214098 6.437344 13 C 2.792562 2.439803 3.783686 4.420169 5.739351 14 C 2.414132 1.409979 2.506478 3.033011 4.358314 15 H 3.402904 2.165075 2.727274 2.721913 4.067018 16 H 3.875279 3.428371 4.666109 5.091163 6.440152 17 N 3.737271 4.263366 5.729381 6.655205 7.895979 18 O 4.708534 4.957765 6.396975 7.139552 8.446277 19 O 4.112719 4.958616 6.395891 7.463702 8.626951 20 H 2.163298 3.428281 4.661106 5.932583 6.892978 21 H 1.085096 2.162484 2.716154 4.088849 4.753602 6 7 8 9 10 6 C 0.000000 7 C 1.356631 0.000000 8 H 2.175248 1.080814 0.000000 9 H 1.079054 2.243246 2.740605 0.000000 10 H 3.180429 3.306116 4.343000 4.093867 0.000000 11 C 5.754244 4.460928 4.290479 6.703676 5.421583 12 C 6.441474 5.266384 5.326548 7.466495 5.382448 13 C 6.024414 5.044326 5.384662 7.094296 4.354894 14 C 4.723237 3.868658 4.392336 5.800141 3.016843 15 H 4.734580 4.163651 4.890927 5.794274 2.341456 16 H 6.881124 5.998336 6.412805 7.956955 4.816709 17 N 7.900351 6.704148 6.688986 8.917257 6.752339 18 O 8.624491 7.517978 7.632172 9.674065 7.054931 19 O 8.457744 7.179968 6.982770 9.421151 7.689945 20 H 6.460517 5.119274 4.740450 7.335686 6.447175 21 H 4.094605 2.739203 2.273255 4.900633 4.891487 11 12 13 14 15 11 C 0.000000 12 C 1.393111 0.000000 13 C 2.431632 1.394888 0.000000 14 C 2.792647 2.396721 1.387745 0.000000 15 H 3.877786 3.376661 2.134533 1.085587 0.000000 16 H 3.404146 2.146089 1.083012 2.161708 2.478284 17 N 2.467653 1.466147 2.468892 3.736730 4.601202 18 O 3.566438 2.312617 2.724307 4.110791 4.758797 19 O 2.724403 2.312995 3.568168 4.708868 5.661618 20 H 1.083156 2.144926 3.404812 3.875559 4.960524 21 H 2.136298 3.376424 3.877615 3.402779 4.308662 16 17 18 19 20 16 H 0.000000 17 N 2.666175 0.000000 18 O 2.402394 1.232087 0.000000 19 O 3.888390 1.232112 2.181071 0.000000 20 H 4.284129 2.665418 3.887531 2.402746 0.000000 21 H 4.960245 4.601866 5.661554 4.761034 2.480406 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7871830 0.3010066 0.2718743 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3001299227 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.007517 -0.008810 0.009432 Rot= 0.999999 0.001075 -0.000307 0.000423 Ang= 0.14 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) = -665.581151003 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002197789 0.001355479 -0.002416959 2 6 -0.004127262 -0.003032772 0.004455104 3 6 -0.002593200 -0.001032849 0.004912937 4 6 0.002061645 0.001362811 -0.003244053 5 8 -0.000621353 -0.000066085 0.000047367 6 6 -0.000881034 -0.000591169 0.000758278 7 6 0.001406117 0.000502818 -0.001855702 8 1 0.000802357 0.000450500 -0.000493737 9 1 0.000054426 0.000009898 -0.000117358 10 1 0.000364320 -0.000258091 -0.000139899 11 6 0.000200222 -0.000134519 -0.000112324 12 6 -0.000162991 -0.000029278 -0.000215434 13 6 0.000086990 0.000025668 0.000481677 14 6 0.001182672 0.000983506 -0.001486686 15 1 0.000134299 0.000381168 -0.000701249 16 1 -0.000000686 -0.000014392 0.000064912 17 7 0.000074526 -0.000038773 -0.000043296 18 8 0.000007042 -0.000027560 -0.000006748 19 8 0.000033697 0.000095642 0.000084119 20 1 -0.000014888 0.000001642 0.000157901 21 1 -0.000204687 0.000056356 -0.000128849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912937 RMS 0.001391453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358722 RMS 0.000560761 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 16 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00935 0.01351 0.01606 0.01718 Eigenvalues --- 0.01784 0.01819 0.01924 0.02108 0.02227 Eigenvalues --- 0.02397 0.02491 0.02701 0.02729 0.04970 Eigenvalues --- 0.05248 0.10862 0.11176 0.12335 0.14583 Eigenvalues --- 0.14900 0.15751 0.16022 0.16087 0.18045 Eigenvalues --- 0.20485 0.22040 0.22580 0.23682 0.24897 Eigenvalues --- 0.25660 0.28978 0.30030 0.33456 0.34634 Eigenvalues --- 0.34930 0.35373 0.35604 0.35833 0.36138 Eigenvalues --- 0.36192 0.36390 0.37074 0.39681 0.40281 Eigenvalues --- 0.42537 0.43753 0.44167 0.47175 0.47634 Eigenvalues --- 0.49731 0.50561 0.52368 0.53925 0.86716 Eigenvalues --- 0.909971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.60539008D-04 EMin= 4.05910355D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06064420 RMS(Int)= 0.00137750 Iteration 2 RMS(Cart)= 0.00239568 RMS(Int)= 0.00019582 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00019582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019582 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000495 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000537 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66128 -0.00019 0.00000 -0.00117 -0.00109 2.66019 R2 2.62591 -0.00013 0.00000 0.00044 0.00044 2.62636 R3 2.05053 -0.00014 0.00000 -0.00097 -0.00097 2.04957 R4 2.77207 0.00036 0.00000 0.00129 0.00129 2.77335 R5 2.66447 0.00014 0.00000 0.00124 0.00130 2.66577 R6 2.59443 -0.00057 0.00000 -0.00097 -0.00088 2.59355 R7 2.73133 0.00012 0.00000 0.00058 0.00067 2.73201 R8 2.56299 -0.00028 0.00000 -0.00029 -0.00032 2.56267 R9 2.04002 -0.00035 0.00000 -0.00122 -0.00122 2.03881 R10 2.58078 0.00001 0.00000 -0.00122 -0.00134 2.57944 R11 2.56366 -0.00044 0.00000 -0.00088 -0.00092 2.56274 R12 2.03912 -0.00001 0.00000 0.00003 0.00003 2.03914 R13 2.04244 -0.00030 0.00000 -0.00107 -0.00107 2.04137 R14 2.63260 0.00011 0.00000 -0.00001 -0.00007 2.63252 R15 2.04687 -0.00009 0.00000 -0.00029 -0.00029 2.04658 R16 2.63596 0.00017 0.00000 0.00054 0.00046 2.63642 R17 2.77062 -0.00011 0.00000 -0.00144 -0.00144 2.76917 R18 2.62246 -0.00029 0.00000 -0.00120 -0.00121 2.62125 R19 2.04660 -0.00001 0.00000 0.00009 0.00009 2.04668 R20 2.05146 -0.00013 0.00000 -0.00054 -0.00054 2.05092 R21 2.32831 -0.00003 0.00000 0.00020 0.00020 2.32850 R22 2.32835 -0.00013 0.00000 -0.00015 -0.00015 2.32821 A1 2.11890 -0.00005 0.00000 -0.00006 0.00002 2.11892 A2 2.08967 0.00024 0.00000 0.00452 0.00444 2.09411 A3 2.07445 -0.00019 0.00000 -0.00421 -0.00430 2.07014 A4 2.10762 -0.00010 0.00000 0.00318 0.00228 2.10991 A5 2.05729 0.00016 0.00000 0.00039 -0.00024 2.05705 A6 2.11524 0.00009 0.00000 0.00184 0.00095 2.11619 A7 2.22190 0.00017 0.00000 0.00264 0.00178 2.22368 A8 2.22876 -0.00021 0.00000 0.00195 0.00108 2.22984 A9 1.82922 0.00018 0.00000 0.00083 0.00034 1.82956 A10 1.94027 -0.00013 0.00000 -0.00048 -0.00042 1.93985 A11 2.32848 0.00027 0.00000 0.00353 0.00340 2.33187 A12 2.01405 -0.00012 0.00000 -0.00249 -0.00262 2.01143 A13 1.86478 0.00020 0.00000 0.00091 0.00082 1.86560 A14 1.92817 -0.00013 0.00000 0.00018 0.00006 1.92823 A15 2.01915 0.00012 0.00000 0.00164 0.00162 2.02077 A16 2.33569 0.00003 0.00000 -0.00149 -0.00151 2.33418 A17 1.86168 -0.00005 0.00000 -0.00024 -0.00014 1.86153 A18 2.22250 0.00025 0.00000 0.00444 0.00436 2.22686 A19 2.19886 -0.00020 0.00000 -0.00400 -0.00408 2.19478 A20 2.07559 0.00000 0.00000 0.00118 0.00115 2.07674 A21 2.12169 -0.00003 0.00000 -0.00280 -0.00279 2.11890 A22 2.08591 0.00003 0.00000 0.00163 0.00164 2.08755 A23 2.11928 -0.00002 0.00000 -0.00131 -0.00142 2.11785 A24 2.08213 0.00003 0.00000 0.00081 0.00085 2.08298 A25 2.08174 -0.00001 0.00000 0.00057 0.00061 2.08235 A26 2.07570 0.00000 0.00000 0.00087 0.00081 2.07650 A27 2.08540 0.00004 0.00000 0.00073 0.00073 2.08613 A28 2.12200 -0.00004 0.00000 -0.00146 -0.00145 2.12055 A29 2.11879 -0.00006 0.00000 0.00042 0.00051 2.11929 A30 2.09076 0.00032 0.00000 0.00276 0.00270 2.09346 A31 2.07359 -0.00026 0.00000 -0.00309 -0.00315 2.07044 A32 2.05462 0.00001 0.00000 0.00086 0.00086 2.05547 A33 2.05514 -0.00001 0.00000 -0.00045 -0.00045 2.05469 A34 2.17343 -0.00001 0.00000 -0.00041 -0.00041 2.17302 D1 3.09974 0.00098 0.00000 0.03761 0.03761 3.13735 D2 0.04070 -0.00107 0.00000 -0.03622 -0.03620 0.00450 D3 -0.06192 0.00120 0.00000 0.05247 0.05250 -0.00942 D4 -3.12096 -0.00085 0.00000 -0.02135 -0.02131 3.14092 D5 -0.01455 0.00044 0.00000 0.01264 0.01264 -0.00191 D6 3.12843 0.00036 0.00000 0.01107 0.01105 3.13948 D7 -3.13625 0.00022 0.00000 -0.00220 -0.00215 -3.13840 D8 0.00673 0.00015 0.00000 -0.00377 -0.00373 0.00299 D9 3.14159 -0.00236 0.00000 0.00000 -0.00000 3.14159 D10 -0.10080 -0.00020 0.00000 0.08258 0.08260 -0.01820 D11 -0.08532 -0.00023 0.00000 0.07623 0.07627 -0.00905 D12 2.95548 0.00192 0.00000 0.15881 0.15887 3.11435 D13 -0.04506 0.00112 0.00000 0.03995 0.03994 -0.00513 D14 3.08524 0.00120 0.00000 0.04939 0.04938 3.13462 D15 -3.10372 -0.00093 0.00000 -0.03428 -0.03421 -3.13794 D16 0.02658 -0.00085 0.00000 -0.02484 -0.02477 0.00181 D17 3.09343 0.00026 0.00000 0.03686 0.03687 3.13030 D18 -0.08044 0.00084 0.00000 0.05984 0.05985 -0.02059 D19 0.03428 -0.00148 0.00000 -0.03073 -0.03070 0.00359 D20 -3.13959 -0.00090 0.00000 -0.00775 -0.00772 3.13588 D21 -3.09066 -0.00024 0.00000 -0.03862 -0.03858 -3.12924 D22 0.03348 -0.00050 0.00000 -0.02642 -0.02636 0.00713 D23 -0.03196 0.00154 0.00000 0.02936 0.02935 -0.00260 D24 3.09219 0.00127 0.00000 0.04156 0.04158 3.13377 D25 -0.02346 0.00085 0.00000 0.02030 0.02027 -0.00319 D26 -3.13910 0.00038 0.00000 0.00170 0.00176 -3.13734 D27 0.00163 0.00020 0.00000 -0.00024 -0.00022 0.00140 D28 -3.12235 -0.00049 0.00000 -0.01659 -0.01658 -3.13894 D29 0.01917 -0.00110 0.00000 -0.01840 -0.01840 0.00078 D30 -3.10528 -0.00085 0.00000 -0.03050 -0.03044 -3.13572 D31 3.13876 -0.00023 0.00000 0.00207 0.00204 3.14081 D32 0.01431 0.00002 0.00000 -0.01003 -0.01000 0.00431 D33 -0.00885 0.00019 0.00000 0.00863 0.00862 -0.00022 D34 -3.14103 -0.00003 0.00000 0.00022 0.00022 -3.14082 D35 3.13139 0.00026 0.00000 0.01016 0.01017 3.14156 D36 -0.00080 0.00004 0.00000 0.00175 0.00176 0.00097 D37 0.00462 -0.00014 0.00000 -0.00501 -0.00500 -0.00038 D38 -3.12291 -0.00039 0.00000 -0.01662 -0.01661 -3.13953 D39 3.13681 0.00008 0.00000 0.00341 0.00341 3.14022 D40 0.00928 -0.00017 0.00000 -0.00821 -0.00820 0.00107 D41 3.13977 0.00010 0.00000 0.00353 0.00353 -3.13988 D42 -0.00223 0.00011 0.00000 0.00412 0.00413 0.00189 D43 0.00738 -0.00011 0.00000 -0.00469 -0.00470 0.00268 D44 -3.13463 -0.00010 0.00000 -0.00410 -0.00410 -3.13872 D45 0.02311 -0.00054 0.00000 -0.01999 -0.01997 0.00313 D46 -3.10731 -0.00062 0.00000 -0.02937 -0.02933 -3.13664 D47 -3.13285 -0.00028 0.00000 -0.00810 -0.00810 -3.14096 D48 0.01992 -0.00037 0.00000 -0.01748 -0.01746 0.00245 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.181727 0.001800 NO RMS Displacement 0.060625 0.001200 NO Predicted change in Energy=-5.123592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444213 -0.676003 0.620109 2 6 0 0.022757 0.343491 1.471124 3 6 0 1.231910 0.153956 2.280977 4 6 0 1.802910 1.050535 3.149149 5 8 0 2.907870 0.527395 3.736011 6 6 0 3.057656 -0.736798 3.243509 7 6 0 2.071238 -1.020697 2.357224 8 1 0 1.950080 -1.952833 1.824894 9 1 0 3.902725 -1.290873 3.621990 10 1 0 1.559838 2.059743 3.443117 11 6 0 -1.590694 -0.509913 -0.147721 12 6 0 -2.289011 0.692779 -0.066884 13 6 0 -1.860175 1.726365 0.766298 14 6 0 -0.714465 1.544897 1.526877 15 1 0 -0.388578 2.350855 2.176575 16 1 0 -2.426744 2.648478 0.807759 17 7 0 -3.499420 0.875953 -0.872308 18 8 0 -4.093266 1.951627 -0.779749 19 8 0 -3.853307 -0.056669 -1.595415 20 1 0 -1.948857 -1.293532 -0.803890 21 1 0 0.096377 -1.613654 0.550165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407713 0.000000 3 C 2.501341 1.467595 0.000000 4 C 3.798228 2.546492 1.372449 0.000000 5 O 4.732175 3.672521 2.250650 1.356104 0.000000 6 C 4.375959 3.676817 2.247946 2.185829 1.364983 7 C 3.076342 2.615809 1.445716 2.233640 2.235531 8 H 2.968913 3.018746 2.272078 3.285655 3.274334 9 H 5.318386 4.727740 3.319503 3.180408 2.075774 10 H 4.412471 3.032638 2.256131 1.078889 2.061812 11 C 1.389808 2.439709 3.782379 4.982057 6.032948 12 C 2.397666 2.798525 4.266107 5.216769 6.441812 13 C 2.792434 2.440195 3.785196 4.421868 5.743777 14 C 2.414055 1.410667 2.508338 3.035348 4.363129 15 H 3.404049 2.167111 2.731894 2.727518 4.077182 16 H 3.875283 3.428276 4.666772 5.091710 6.444514 17 N 3.737668 4.263909 5.731489 6.657123 7.900092 18 O 4.709525 4.959252 6.399778 7.142345 8.452008 19 O 4.112668 4.958595 6.397672 7.465225 8.630107 20 H 2.161728 3.426776 4.661427 5.932699 6.893060 21 H 1.084583 2.164256 2.722057 4.094493 4.757962 6 7 8 9 10 6 C 0.000000 7 C 1.356142 0.000000 8 H 2.172081 1.080246 0.000000 9 H 1.079069 2.242092 2.735063 0.000000 10 H 3.178670 3.306025 4.344157 4.092401 0.000000 11 C 5.758392 4.466027 4.302360 6.708075 5.424306 12 C 6.448972 5.274853 5.343031 7.475311 5.385382 13 C 6.032313 5.053058 5.401403 7.104204 4.355799 14 C 4.730946 3.877098 4.407122 5.809435 3.018194 15 H 4.748523 4.177402 4.910675 5.810911 2.342050 16 H 6.889965 6.007956 6.431424 7.968725 4.815035 17 N 7.907980 6.712629 6.706264 8.926679 6.754282 18 O 8.634229 7.528374 7.651862 9.686330 7.057044 19 O 8.463993 7.186998 6.998089 9.428712 7.692083 20 H 6.461932 5.121351 4.748356 7.336854 6.449221 21 H 4.097823 2.741739 2.275124 4.901896 4.899463 11 12 13 14 15 11 C 0.000000 12 C 1.393071 0.000000 13 C 2.430841 1.395133 0.000000 14 C 2.791827 2.396951 1.387105 0.000000 15 H 3.877038 3.375496 2.131775 1.085301 0.000000 16 H 3.404021 2.146796 1.083057 2.160306 2.473128 17 N 2.467567 1.465383 2.468877 3.736247 4.598734 18 O 3.566722 2.312620 2.725381 4.111234 4.756464 19 O 2.724090 2.311947 3.567839 4.708083 5.659366 20 H 1.083004 2.145766 3.404869 3.874645 4.959758 21 H 2.133424 3.374975 3.876924 3.404097 4.312508 16 17 18 19 20 16 H 0.000000 17 N 2.667414 0.000000 18 O 2.404803 1.232190 0.000000 19 O 3.889492 1.232033 2.180858 0.000000 20 H 4.285468 2.667507 3.889747 2.404844 0.000000 21 H 4.959664 4.599057 5.659771 4.756860 2.473646 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7929122 0.3006584 0.2714431 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.1529811502 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001576 -0.010835 0.007956 Rot= 0.999995 0.001484 0.001781 0.002019 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581683715 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122966 0.000272559 -0.000556277 2 6 -0.000433333 0.000202036 0.000472830 3 6 -0.000512328 -0.000420529 0.000681073 4 6 0.000349302 0.000110348 -0.000598774 5 8 0.000007111 0.000356373 0.000178761 6 6 0.000053130 -0.000376800 -0.000140024 7 6 -0.000084392 0.000098019 -0.000099217 8 1 -0.000109843 0.000027479 -0.000255771 9 1 0.000023132 0.000095359 0.000046986 10 1 -0.000187065 0.000031652 0.000036932 11 6 0.000166831 -0.000175494 0.000053799 12 6 0.000191137 -0.000012545 0.000107195 13 6 -0.000196044 0.000150911 0.000071356 14 6 0.000516463 -0.000255090 -0.000031366 15 1 0.000147783 0.000053323 0.000013367 16 1 -0.000037966 -0.000053571 -0.000063361 17 7 -0.000220389 -0.000009821 -0.000162124 18 8 0.000167171 -0.000032575 0.000103625 19 8 -0.000022827 -0.000055746 -0.000068585 20 1 -0.000169891 0.000093078 -0.000036048 21 1 0.000229052 -0.000098966 0.000245624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681073 RMS 0.000237406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468517 RMS 0.000151376 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 16 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.33D-04 DEPred=-5.12D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 1.8300D+00 7.6562D-01 Trust test= 1.04D+00 RLast= 2.55D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00875 0.01341 0.01599 0.01713 Eigenvalues --- 0.01783 0.01818 0.01922 0.02101 0.02225 Eigenvalues --- 0.02394 0.02493 0.02700 0.02728 0.04969 Eigenvalues --- 0.05249 0.10967 0.11176 0.12349 0.14630 Eigenvalues --- 0.14900 0.15758 0.16025 0.16087 0.18118 Eigenvalues --- 0.20504 0.22055 0.22583 0.23706 0.24918 Eigenvalues --- 0.25706 0.28986 0.30041 0.33460 0.34644 Eigenvalues --- 0.34951 0.35386 0.35605 0.35836 0.36142 Eigenvalues --- 0.36197 0.36416 0.37086 0.39694 0.40309 Eigenvalues --- 0.42545 0.43750 0.44192 0.47190 0.47654 Eigenvalues --- 0.49735 0.50569 0.52370 0.53939 0.86717 Eigenvalues --- 0.910011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71203791D-05 EMin= 4.05868620D-03 Quartic linear search produced a step of 0.12465. Iteration 1 RMS(Cart)= 0.01154892 RMS(Int)= 0.00005717 Iteration 2 RMS(Cart)= 0.00008196 RMS(Int)= 0.00003055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003055 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66019 -0.00007 -0.00014 0.00031 0.00018 2.66037 R2 2.62636 -0.00009 0.00006 -0.00045 -0.00039 2.62596 R3 2.04957 0.00018 -0.00012 0.00051 0.00039 2.04996 R4 2.77335 -0.00045 0.00016 -0.00126 -0.00110 2.77226 R5 2.66577 -0.00047 0.00016 -0.00150 -0.00132 2.66445 R6 2.59355 -0.00020 -0.00011 -0.00044 -0.00053 2.59303 R7 2.73201 -0.00026 0.00008 -0.00073 -0.00063 2.73138 R8 2.56267 0.00001 -0.00004 -0.00008 -0.00013 2.56254 R9 2.03881 0.00008 -0.00015 0.00039 0.00024 2.03905 R10 2.57944 0.00041 -0.00017 0.00146 0.00127 2.58072 R11 2.56274 0.00013 -0.00012 0.00031 0.00019 2.56293 R12 2.03914 -0.00001 0.00000 -0.00007 -0.00007 2.03908 R13 2.04137 0.00011 -0.00013 0.00041 0.00027 2.04164 R14 2.63252 0.00000 -0.00001 0.00009 0.00007 2.63260 R15 2.04658 0.00001 -0.00004 0.00008 0.00005 2.04663 R16 2.63642 0.00013 0.00006 0.00011 0.00015 2.63657 R17 2.76917 0.00012 -0.00018 0.00074 0.00056 2.76973 R18 2.62125 0.00017 -0.00015 0.00065 0.00050 2.62175 R19 2.04668 -0.00003 0.00001 -0.00014 -0.00013 2.04655 R20 2.05092 0.00009 -0.00007 0.00034 0.00027 2.05119 R21 2.32850 -0.00010 0.00002 -0.00018 -0.00015 2.32835 R22 2.32821 0.00009 -0.00002 0.00008 0.00007 2.32827 A1 2.11892 -0.00005 0.00000 -0.00045 -0.00043 2.11849 A2 2.09411 -0.00027 0.00055 -0.00246 -0.00193 2.09218 A3 2.07014 0.00031 -0.00054 0.00292 0.00237 2.07252 A4 2.10991 -0.00035 0.00028 -0.00158 -0.00142 2.10849 A5 2.05705 0.00033 -0.00003 0.00155 0.00143 2.05849 A6 2.11619 0.00002 0.00012 0.00003 0.00002 2.11621 A7 2.22368 -0.00006 0.00022 -0.00006 0.00001 2.22369 A8 2.22984 -0.00021 0.00013 -0.00066 -0.00067 2.22917 A9 1.82956 0.00027 0.00004 0.00080 0.00077 1.83033 A10 1.93985 -0.00001 -0.00005 -0.00009 -0.00013 1.93972 A11 2.33187 -0.00012 0.00042 -0.00156 -0.00117 2.33071 A12 2.01143 0.00013 -0.00033 0.00168 0.00133 2.01276 A13 1.86560 -0.00011 0.00010 -0.00029 -0.00020 1.86540 A14 1.92823 -0.00005 0.00001 -0.00019 -0.00020 1.92803 A15 2.02077 -0.00008 0.00020 -0.00139 -0.00119 2.01958 A16 2.33418 0.00013 -0.00019 0.00159 0.00140 2.33558 A17 1.86153 -0.00009 -0.00002 -0.00023 -0.00023 1.86130 A18 2.22686 -0.00017 0.00054 -0.00245 -0.00192 2.22494 A19 2.19478 0.00026 -0.00051 0.00269 0.00217 2.19695 A20 2.07674 -0.00016 0.00014 -0.00083 -0.00069 2.07605 A21 2.11890 0.00028 -0.00035 0.00220 0.00185 2.12075 A22 2.08755 -0.00012 0.00020 -0.00137 -0.00116 2.08638 A23 2.11785 0.00013 -0.00018 0.00108 0.00089 2.11874 A24 2.08298 -0.00004 0.00011 -0.00062 -0.00051 2.08247 A25 2.08235 -0.00010 0.00008 -0.00046 -0.00038 2.08197 A26 2.07650 -0.00009 0.00010 -0.00042 -0.00033 2.07617 A27 2.08613 -0.00004 0.00009 -0.00057 -0.00048 2.08565 A28 2.12055 0.00013 -0.00018 0.00099 0.00081 2.12136 A29 2.11929 -0.00017 0.00006 -0.00093 -0.00086 2.11844 A30 2.09346 -0.00001 0.00034 -0.00073 -0.00041 2.09305 A31 2.07044 0.00018 -0.00039 0.00167 0.00126 2.07170 A32 2.05547 -0.00027 0.00011 -0.00103 -0.00092 2.05455 A33 2.05469 0.00015 -0.00006 0.00062 0.00057 2.05525 A34 2.17302 0.00013 -0.00005 0.00041 0.00035 2.17338 D1 3.13735 0.00009 0.00469 -0.00047 0.00422 3.14156 D2 0.00450 -0.00013 -0.00451 -0.00017 -0.00468 -0.00017 D3 -0.00942 0.00017 0.00654 0.00223 0.00877 -0.00065 D4 3.14092 -0.00004 -0.00266 0.00253 -0.00013 3.14080 D5 -0.00191 0.00006 0.00157 0.00062 0.00219 0.00028 D6 3.13948 0.00006 0.00138 0.00044 0.00181 3.14129 D7 -3.13840 -0.00002 -0.00027 -0.00203 -0.00230 -3.14070 D8 0.00299 -0.00002 -0.00047 -0.00221 -0.00268 0.00032 D9 3.14159 -0.00031 -0.00000 0.00000 0.00000 3.14159 D10 -0.01820 0.00000 0.01030 0.00754 0.01784 -0.00036 D11 -0.00905 -0.00009 0.00951 -0.00031 0.00920 0.00015 D12 3.11435 0.00022 0.01980 0.00723 0.02704 3.14138 D13 -0.00513 0.00013 0.00498 0.00012 0.00510 -0.00003 D14 3.13462 0.00014 0.00616 0.00031 0.00647 3.14109 D15 -3.13794 -0.00008 -0.00426 0.00043 -0.00383 3.14142 D16 0.00181 -0.00008 -0.00309 0.00063 -0.00246 -0.00065 D17 3.13030 0.00014 0.00460 0.00648 0.01108 3.14138 D18 -0.02059 0.00022 0.00746 0.01109 0.01856 -0.00203 D19 0.00359 -0.00011 -0.00383 0.00032 -0.00351 0.00008 D20 3.13588 -0.00003 -0.00096 0.00494 0.00397 3.13985 D21 -3.12924 -0.00015 -0.00481 -0.00714 -0.01194 -3.14118 D22 0.00713 -0.00009 -0.00329 -0.00429 -0.00757 -0.00045 D23 -0.00260 0.00010 0.00366 -0.00094 0.00272 0.00011 D24 3.13377 0.00016 0.00518 0.00191 0.00709 3.14085 D25 -0.00319 0.00008 0.00253 0.00042 0.00295 -0.00024 D26 -3.13734 0.00001 0.00022 -0.00326 -0.00303 -3.14037 D27 0.00140 -0.00001 -0.00003 -0.00106 -0.00109 0.00032 D28 -3.13894 -0.00007 -0.00207 -0.00022 -0.00228 -3.14122 D29 0.00078 -0.00006 -0.00229 0.00125 -0.00105 -0.00027 D30 -3.13572 -0.00012 -0.00379 -0.00151 -0.00531 -3.14102 D31 3.14081 0.00001 0.00025 0.00019 0.00045 3.14126 D32 0.00431 -0.00004 -0.00125 -0.00257 -0.00381 0.00050 D33 -0.00022 0.00000 0.00108 -0.00103 0.00004 -0.00018 D34 -3.14082 -0.00002 0.00003 -0.00107 -0.00105 3.14132 D35 3.14156 0.00000 0.00127 -0.00085 0.00041 -3.14121 D36 0.00097 -0.00002 0.00022 -0.00090 -0.00068 0.00029 D37 -0.00038 0.00000 -0.00062 0.00099 0.00036 -0.00002 D38 -3.13953 -0.00004 -0.00207 0.00038 -0.00169 -3.14121 D39 3.14022 0.00002 0.00042 0.00103 0.00145 -3.14152 D40 0.00107 -0.00002 -0.00102 0.00042 -0.00060 0.00047 D41 -3.13988 0.00001 0.00044 -0.00239 -0.00195 3.14135 D42 0.00189 -0.00001 0.00051 -0.00266 -0.00214 -0.00025 D43 0.00268 -0.00001 -0.00059 -0.00243 -0.00302 -0.00033 D44 -3.13872 -0.00003 -0.00051 -0.00270 -0.00321 3.14125 D45 0.00313 -0.00007 -0.00249 -0.00052 -0.00301 0.00012 D46 -3.13664 -0.00008 -0.00366 -0.00071 -0.00436 -3.14101 D47 -3.14096 -0.00002 -0.00101 0.00009 -0.00092 3.14131 D48 0.00245 -0.00003 -0.00218 -0.00010 -0.00227 0.00018 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.039837 0.001800 NO RMS Displacement 0.011554 0.001200 NO Predicted change in Energy=-1.515235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450886 -0.680758 0.630958 2 6 0 0.015495 0.339989 1.480954 3 6 0 1.224040 0.149896 2.290532 4 6 0 1.795731 1.046217 3.158073 5 8 0 2.908053 0.527367 3.734589 6 6 0 3.063850 -0.733006 3.232389 7 6 0 2.072980 -1.018319 2.351386 8 1 0 1.955453 -1.945339 1.809108 9 1 0 3.916762 -1.281681 3.600910 10 1 0 1.544312 2.050672 3.461615 11 6 0 -1.594151 -0.513519 -0.141028 12 6 0 -2.287422 0.692560 -0.066828 13 6 0 -1.857326 1.728242 0.763234 14 6 0 -0.714186 1.545547 1.527859 15 1 0 -0.383640 2.353794 2.172578 16 1 0 -2.419991 2.652964 0.797347 17 7 0 -3.494128 0.877765 -0.877858 18 8 0 -4.084323 1.955682 -0.789205 19 8 0 -3.848210 -0.054825 -1.600973 20 1 0 -1.954655 -1.297244 -0.795828 21 1 0 0.086874 -1.620902 0.569999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407809 0.000000 3 C 2.499910 1.467015 0.000000 4 C 3.796846 2.545728 1.372170 0.000000 5 O 4.730176 3.671631 2.250263 1.356037 0.000000 6 C 4.373047 3.675773 2.247556 2.186157 1.365656 7 C 3.073064 2.614555 1.445382 2.233813 2.236010 8 H 2.962714 3.015600 2.270846 3.285518 3.275546 9 H 5.315832 4.726935 3.319225 3.180250 2.075577 10 H 4.410685 3.030963 2.255429 1.079017 2.062707 11 C 1.389599 2.439316 3.780847 4.980778 6.031061 12 C 2.397034 2.797027 4.264036 5.215094 6.439800 13 C 2.792642 2.439227 3.783997 4.421000 5.742812 14 C 2.414579 1.409966 2.507236 3.034240 4.361991 15 H 3.404353 2.166348 2.730516 2.725915 4.075654 16 H 3.875405 3.427647 4.666253 5.091854 6.444657 17 N 3.737224 4.262705 5.729712 6.655804 7.898441 18 O 4.708454 4.957075 6.397215 7.140250 8.449741 19 O 4.112799 4.958060 6.396361 7.464240 8.628688 20 H 2.162659 3.427209 4.660894 5.932162 6.892011 21 H 1.084792 2.163337 2.718291 4.090458 4.752762 6 7 8 9 10 6 C 0.000000 7 C 1.356242 0.000000 8 H 2.173482 1.080391 0.000000 9 H 1.079033 2.242811 2.738198 0.000000 10 H 3.179685 3.306176 4.343722 4.092981 0.000000 11 C 5.755440 4.462601 4.295676 6.705396 5.422551 12 C 6.446176 5.271430 5.336632 7.472739 5.382988 13 C 6.030956 5.051053 5.396882 7.102967 4.353890 14 C 4.729775 3.875552 4.403676 5.808307 3.015854 15 H 4.747285 4.175895 4.907750 5.809498 2.338909 16 H 6.889610 6.006676 6.427485 7.968428 4.814227 17 N 7.905428 6.709386 6.699824 8.924341 6.752231 18 O 8.631259 7.524652 7.645135 9.683542 7.054079 19 O 8.461553 7.184007 6.991795 9.426534 7.690397 20 H 6.459899 5.119043 4.742854 7.335195 6.448034 21 H 4.091341 2.735154 2.265445 4.895870 4.895511 11 12 13 14 15 11 C 0.000000 12 C 1.393111 0.000000 13 C 2.431552 1.395214 0.000000 14 C 2.792718 2.397016 1.387371 0.000000 15 H 3.878092 3.376244 2.132913 1.085443 0.000000 16 H 3.404288 2.146522 1.082990 2.160970 2.475377 17 N 2.467489 1.465678 2.468931 3.736508 4.599888 18 O 3.566237 2.312176 2.724209 4.110331 4.756649 19 O 2.724448 2.312627 3.568252 4.708809 5.660776 20 H 1.083029 2.145110 3.404955 3.875532 4.960807 21 H 2.134877 3.375639 3.877373 3.403761 4.311363 16 17 18 19 20 16 H 0.000000 17 N 2.666724 0.000000 18 O 2.402780 1.232110 0.000000 19 O 3.888942 1.232068 2.181022 0.000000 20 H 4.284728 2.665965 3.888067 2.403625 0.000000 21 H 4.960040 4.600348 5.660236 4.759264 2.477514 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7923702 0.3008538 0.2715921 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2626297895 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001581 -0.001623 0.000793 Rot= 1.000000 0.000205 0.000349 0.000305 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581698933 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039656 0.000057922 -0.000042239 2 6 -0.000009249 -0.000001774 -0.000044022 3 6 0.000023963 -0.000060253 0.000018724 4 6 0.000029527 0.000000919 -0.000086150 5 8 0.000024169 0.000016878 0.000039388 6 6 0.000020611 -0.000017281 -0.000012267 7 6 -0.000034157 0.000011300 0.000057993 8 1 0.000035061 0.000012631 0.000012386 9 1 0.000003604 0.000003468 -0.000001772 10 1 0.000002099 -0.000026875 0.000042759 11 6 0.000106244 -0.000085048 -0.000023116 12 6 0.000049320 0.000003978 0.000041067 13 6 -0.000036828 0.000050842 0.000039931 14 6 -0.000026574 -0.000039072 0.000010173 15 1 -0.000027297 0.000010114 -0.000038304 16 1 -0.000011913 0.000001535 -0.000027452 17 7 -0.000041904 0.000011549 -0.000015921 18 8 -0.000024743 0.000006155 -0.000017360 19 8 0.000013070 0.000019549 0.000020451 20 1 -0.000044381 0.000024391 -0.000005406 21 1 -0.000010966 -0.000000926 0.000031137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106244 RMS 0.000034662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133336 RMS 0.000027142 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 16 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-05 DEPred=-1.52D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 1.8300D+00 1.4378D-01 Trust test= 1.00D+00 RLast= 4.79D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00406 0.00834 0.01317 0.01604 0.01717 Eigenvalues --- 0.01783 0.01818 0.01921 0.02127 0.02223 Eigenvalues --- 0.02402 0.02491 0.02701 0.02728 0.04979 Eigenvalues --- 0.05256 0.11105 0.11187 0.12376 0.14471 Eigenvalues --- 0.14924 0.15751 0.16024 0.16081 0.18103 Eigenvalues --- 0.20563 0.22064 0.22558 0.23669 0.25019 Eigenvalues --- 0.25692 0.28986 0.30044 0.33503 0.34737 Eigenvalues --- 0.35061 0.35428 0.35605 0.35838 0.36148 Eigenvalues --- 0.36207 0.36485 0.37132 0.39796 0.40511 Eigenvalues --- 0.42541 0.43751 0.44354 0.47340 0.47773 Eigenvalues --- 0.49736 0.50578 0.52369 0.53936 0.86719 Eigenvalues --- 0.910351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.99155820D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04714 -0.04714 Iteration 1 RMS(Cart)= 0.00060003 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66037 0.00000 0.00001 -0.00002 -0.00001 2.66036 R2 2.62596 -0.00002 -0.00002 -0.00001 -0.00003 2.62593 R3 2.04996 -0.00001 0.00002 -0.00004 -0.00002 2.04994 R4 2.77226 0.00013 -0.00005 0.00041 0.00036 2.77262 R5 2.66445 0.00006 -0.00006 0.00016 0.00010 2.66455 R6 2.59303 0.00002 -0.00002 0.00005 0.00002 2.59305 R7 2.73138 0.00002 -0.00003 0.00005 0.00002 2.73139 R8 2.56254 0.00002 -0.00001 0.00010 0.00009 2.56263 R9 2.03905 -0.00001 0.00001 -0.00004 -0.00003 2.03901 R10 2.58072 -0.00001 0.00006 -0.00010 -0.00004 2.58067 R11 2.56293 0.00001 0.00001 0.00001 0.00002 2.56295 R12 2.03908 0.00000 -0.00000 0.00000 0.00000 2.03908 R13 2.04164 -0.00002 0.00001 -0.00005 -0.00004 2.04160 R14 2.63260 0.00005 0.00000 0.00009 0.00009 2.63269 R15 2.04663 0.00000 0.00000 -0.00000 0.00000 2.04663 R16 2.63657 -0.00002 0.00001 -0.00006 -0.00005 2.63652 R17 2.76973 0.00006 0.00003 0.00015 0.00017 2.76990 R18 2.62175 0.00001 0.00002 0.00001 0.00004 2.62179 R19 2.04655 0.00001 -0.00001 0.00002 0.00002 2.04657 R20 2.05119 -0.00002 0.00001 -0.00006 -0.00005 2.05114 R21 2.32835 0.00002 -0.00001 0.00001 0.00000 2.32836 R22 2.32827 -0.00003 0.00000 -0.00004 -0.00004 2.32823 A1 2.11849 0.00003 -0.00002 0.00012 0.00010 2.11859 A2 2.09218 -0.00003 -0.00009 -0.00001 -0.00010 2.09209 A3 2.07252 0.00000 0.00011 -0.00011 -0.00000 2.07251 A4 2.10849 0.00002 -0.00007 0.00011 0.00004 2.10853 A5 2.05849 -0.00005 0.00007 -0.00022 -0.00015 2.05834 A6 2.11621 0.00003 0.00000 0.00011 0.00011 2.11632 A7 2.22369 -0.00002 0.00000 -0.00020 -0.00020 2.22349 A8 2.22917 0.00007 -0.00003 0.00039 0.00035 2.22952 A9 1.83033 -0.00006 0.00004 -0.00019 -0.00015 1.83017 A10 1.93972 0.00005 -0.00001 0.00014 0.00013 1.93985 A11 2.33071 0.00000 -0.00006 0.00022 0.00016 2.33087 A12 2.01276 -0.00005 0.00006 -0.00035 -0.00029 2.01247 A13 1.86540 -0.00002 -0.00001 -0.00007 -0.00008 1.86532 A14 1.92803 -0.00000 -0.00001 0.00000 -0.00001 1.92802 A15 2.01958 -0.00000 -0.00006 0.00010 0.00004 2.01962 A16 2.33558 0.00000 0.00007 -0.00010 -0.00003 2.33554 A17 1.86130 0.00004 -0.00001 0.00012 0.00011 1.86141 A18 2.22494 0.00001 -0.00009 0.00032 0.00023 2.22516 A19 2.19695 -0.00005 0.00010 -0.00044 -0.00034 2.19661 A20 2.07605 -0.00001 -0.00003 -0.00003 -0.00006 2.07599 A21 2.12075 0.00006 0.00009 0.00025 0.00034 2.12109 A22 2.08638 -0.00005 -0.00005 -0.00022 -0.00027 2.08611 A23 2.11874 0.00002 0.00004 0.00006 0.00010 2.11884 A24 2.08247 -0.00000 -0.00002 0.00002 -0.00001 2.08246 A25 2.08197 -0.00002 -0.00002 -0.00008 -0.00010 2.08188 A26 2.07617 -0.00003 -0.00002 -0.00014 -0.00016 2.07601 A27 2.08565 -0.00001 -0.00002 -0.00004 -0.00006 2.08559 A28 2.12136 0.00004 0.00004 0.00018 0.00022 2.12158 A29 2.11844 0.00004 -0.00004 0.00021 0.00017 2.11860 A30 2.09305 0.00002 -0.00002 0.00020 0.00018 2.09323 A31 2.07170 -0.00006 0.00006 -0.00041 -0.00035 2.07135 A32 2.05455 0.00005 -0.00004 0.00019 0.00014 2.05470 A33 2.05525 -0.00003 0.00003 -0.00014 -0.00011 2.05514 A34 2.17338 -0.00002 0.00002 -0.00005 -0.00003 2.17335 D1 3.14156 0.00000 0.00020 -0.00005 0.00015 -3.14147 D2 -0.00017 0.00001 -0.00022 0.00037 0.00015 -0.00003 D3 -0.00065 0.00001 0.00041 0.00043 0.00084 0.00019 D4 3.14080 0.00002 -0.00001 0.00085 0.00084 -3.14155 D5 0.00028 -0.00001 0.00010 -0.00042 -0.00032 -0.00004 D6 3.14129 0.00001 0.00009 0.00020 0.00029 3.14158 D7 -3.14070 -0.00002 -0.00011 -0.00090 -0.00101 3.14148 D8 0.00032 -0.00000 -0.00013 -0.00027 -0.00040 -0.00008 D9 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D10 -0.00036 -0.00000 0.00084 -0.00027 0.00057 0.00021 D11 0.00015 -0.00001 0.00043 -0.00043 0.00000 0.00015 D12 3.14138 -0.00001 0.00127 -0.00070 0.00057 -3.14123 D13 -0.00003 0.00000 0.00024 -0.00014 0.00010 0.00007 D14 3.14109 0.00001 0.00030 0.00026 0.00056 -3.14153 D15 3.14142 0.00000 -0.00018 0.00029 0.00010 3.14152 D16 -0.00065 0.00001 -0.00012 0.00068 0.00056 -0.00008 D17 3.14138 0.00000 0.00052 -0.00019 0.00033 -3.14148 D18 -0.00203 0.00003 0.00087 0.00128 0.00216 0.00012 D19 0.00008 0.00000 -0.00017 0.00003 -0.00014 -0.00006 D20 3.13985 0.00002 0.00019 0.00150 0.00169 3.14154 D21 -3.14118 -0.00001 -0.00056 0.00005 -0.00052 3.14148 D22 -0.00045 0.00001 -0.00036 0.00063 0.00028 -0.00017 D23 0.00011 -0.00001 0.00013 -0.00018 -0.00005 0.00007 D24 3.14085 0.00001 0.00033 0.00041 0.00075 -3.14159 D25 -0.00024 0.00001 0.00014 0.00013 0.00027 0.00003 D26 -3.14037 -0.00001 -0.00014 -0.00105 -0.00120 -3.14157 D27 0.00032 -0.00001 -0.00005 -0.00025 -0.00030 0.00002 D28 -3.14122 -0.00001 -0.00011 -0.00026 -0.00037 -3.14159 D29 -0.00027 0.00001 -0.00005 0.00027 0.00022 -0.00005 D30 -3.14102 -0.00000 -0.00025 -0.00031 -0.00056 -3.14159 D31 3.14126 0.00001 0.00002 0.00028 0.00030 3.14156 D32 0.00050 -0.00001 -0.00018 -0.00030 -0.00048 0.00002 D33 -0.00018 0.00001 0.00000 0.00024 0.00024 0.00006 D34 3.14132 0.00001 -0.00005 0.00037 0.00032 -3.14155 D35 -3.14121 -0.00001 0.00002 -0.00037 -0.00035 -3.14156 D36 0.00029 -0.00001 -0.00003 -0.00025 -0.00028 0.00001 D37 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 D38 -3.14121 -0.00001 -0.00008 -0.00036 -0.00044 3.14153 D39 -3.14152 -0.00000 0.00007 -0.00014 -0.00007 -3.14159 D40 0.00047 -0.00001 -0.00003 -0.00048 -0.00051 -0.00004 D41 3.14135 0.00000 -0.00009 0.00027 0.00017 3.14152 D42 -0.00025 -0.00000 -0.00010 0.00028 0.00018 -0.00007 D43 -0.00033 0.00000 -0.00014 0.00039 0.00025 -0.00009 D44 3.14125 0.00000 -0.00015 0.00041 0.00025 3.14151 D45 0.00012 -0.00000 -0.00014 -0.00004 -0.00018 -0.00005 D46 -3.14101 -0.00001 -0.00021 -0.00043 -0.00063 3.14155 D47 3.14131 0.00001 -0.00004 0.00031 0.00027 3.14158 D48 0.00018 -0.00000 -0.00011 -0.00008 -0.00018 -0.00000 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002419 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-2.495672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451179 -0.680883 0.631006 2 6 0 0.015387 0.339793 1.480974 3 6 0 1.224011 0.149499 2.290736 4 6 0 1.795630 1.045958 3.158202 5 8 0 2.908152 0.527447 3.734752 6 6 0 3.064369 -0.732776 3.232370 7 6 0 2.073396 -1.018404 2.351567 8 1 0 1.956708 -1.945340 1.809007 9 1 0 3.917634 -1.281138 3.600542 10 1 0 1.543415 2.049846 3.462895 11 6 0 -1.594248 -0.513492 -0.141208 12 6 0 -2.287433 0.692690 -0.066960 13 6 0 -1.857354 1.728369 0.763068 14 6 0 -0.714198 1.545477 1.527658 15 1 0 -0.383493 2.354054 2.171834 16 1 0 -2.419828 2.653232 0.796785 17 7 0 -3.494258 0.877998 -0.877958 18 8 0 -4.084373 1.955981 -0.789531 19 8 0 -3.848465 -0.054703 -1.600834 20 1 0 -1.955242 -1.297114 -0.795863 21 1 0 0.086002 -1.621393 0.570769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407803 0.000000 3 C 2.500100 1.467207 0.000000 4 C 3.796953 2.545786 1.372182 0.000000 5 O 4.730583 3.671896 2.250413 1.356086 0.000000 6 C 4.373656 3.676150 2.247665 2.186113 1.365633 7 C 3.073716 2.614963 1.445390 2.233697 2.235995 8 H 2.963859 3.016316 2.270959 3.285443 3.275426 9 H 5.316482 4.727316 3.319325 3.180242 2.075583 10 H 4.410769 3.031033 2.255503 1.079000 2.062550 11 C 1.389583 2.439363 3.781070 4.980890 6.031437 12 C 2.397017 2.797073 4.264273 5.215158 6.440065 13 C 2.792716 2.439405 3.784364 4.421159 5.743098 14 C 2.414506 1.410017 2.507528 3.034375 4.362232 15 H 3.404347 2.166482 2.730984 2.726282 4.076044 16 H 3.875485 3.427884 4.666705 5.092122 6.444997 17 N 3.737300 4.262843 5.730043 6.655953 7.898787 18 O 4.708617 4.957347 6.397684 7.140530 8.450163 19 O 4.112756 4.958076 6.396563 7.464294 8.628978 20 H 2.162845 3.427365 4.661269 5.932424 6.892612 21 H 1.084781 2.163263 2.718346 4.090525 4.753192 6 7 8 9 10 6 C 0.000000 7 C 1.356253 0.000000 8 H 2.173289 1.080369 0.000000 9 H 1.079034 2.242806 2.737881 0.000000 10 H 3.179532 3.306068 4.343693 4.092837 0.000000 11 C 5.756025 4.463237 4.296838 6.706029 5.422655 12 C 6.446651 5.271997 5.337714 7.473248 5.383042 13 C 6.031421 5.051623 5.397888 7.103442 4.354038 14 C 4.730121 3.875950 4.404395 5.808654 3.016015 15 H 4.747737 4.176372 4.908459 5.809950 2.339306 16 H 6.890104 6.007273 6.428493 7.968924 4.814511 17 N 7.906008 6.710063 6.701048 8.924963 6.752361 18 O 8.631895 7.525396 7.646395 9.684203 7.054356 19 O 8.462087 7.184611 6.992965 9.427128 7.690438 20 H 6.460776 5.119953 4.744354 7.336164 6.448237 21 H 4.091995 2.735795 2.266653 4.896601 4.895553 11 12 13 14 15 11 C 0.000000 12 C 1.393159 0.000000 13 C 2.431641 1.395186 0.000000 14 C 2.792660 2.396898 1.387391 0.000000 15 H 3.878004 3.375992 2.132691 1.085416 0.000000 16 H 3.404343 2.146464 1.082999 2.161128 2.475263 17 N 2.467606 1.465770 2.468917 3.736475 4.599656 18 O 3.566418 2.312359 2.724332 4.110469 4.756539 19 O 2.724424 2.312614 3.568178 4.708680 5.660492 20 H 1.083030 2.144987 3.404907 3.875469 4.960710 21 H 2.134853 3.375629 3.877437 3.403677 4.311382 16 17 18 19 20 16 H 0.000000 17 N 2.666574 0.000000 18 O 2.402763 1.232113 0.000000 19 O 3.888765 1.232048 2.180989 0.000000 20 H 4.284577 2.665787 3.887912 2.403301 0.000000 21 H 4.960110 4.600438 5.660393 4.759245 2.477805 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7924376 0.3008171 0.2715628 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2380551720 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000044 -0.000036 -0.000011 Rot= 1.000000 0.000009 -0.000000 0.000015 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) = -665.581699182 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029945 0.000009082 -0.000010125 2 6 0.000013751 0.000006200 0.000000197 3 6 -0.000009154 0.000006547 -0.000015232 4 6 0.000013913 -0.000009662 0.000010835 5 8 -0.000013409 0.000022639 -0.000001227 6 6 -0.000001865 -0.000018425 -0.000012145 7 6 -0.000003052 -0.000001196 0.000010323 8 1 -0.000000063 -0.000001153 -0.000002327 9 1 0.000000436 0.000000985 -0.000000168 10 1 -0.000001589 -0.000000053 0.000000571 11 6 0.000022000 -0.000027658 0.000006221 12 6 0.000016829 0.000006028 0.000011842 13 6 0.000003046 0.000006436 0.000004992 14 6 0.000004252 -0.000005628 0.000007214 15 1 -0.000002034 0.000002360 -0.000000171 16 1 -0.000003132 -0.000003297 -0.000003190 17 7 -0.000013947 -0.000001226 -0.000011310 18 8 0.000002283 -0.000000754 0.000001833 19 8 -0.000000786 0.000001829 0.000000088 20 1 -0.000011660 0.000009147 -0.000003163 21 1 0.000014125 -0.000002200 0.000004944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029945 RMS 0.000009877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020628 RMS 0.000005508 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 16 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.48D-07 DEPred=-2.50D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 4.23D-03 DXMaxT set to 1.09D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00406 0.00876 0.01298 0.01599 0.01714 Eigenvalues --- 0.01783 0.01820 0.01922 0.02131 0.02218 Eigenvalues --- 0.02395 0.02490 0.02703 0.02735 0.04960 Eigenvalues --- 0.05245 0.11158 0.11303 0.12397 0.13465 Eigenvalues --- 0.14872 0.15748 0.16022 0.16056 0.18162 Eigenvalues --- 0.20569 0.22011 0.22413 0.23553 0.25134 Eigenvalues --- 0.25672 0.28920 0.30034 0.33487 0.34773 Eigenvalues --- 0.35243 0.35601 0.35690 0.35863 0.36165 Eigenvalues --- 0.36226 0.36723 0.37353 0.39937 0.40717 Eigenvalues --- 0.42528 0.43735 0.44686 0.47468 0.47572 Eigenvalues --- 0.49769 0.50596 0.52487 0.53973 0.86715 Eigenvalues --- 0.910421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.25559162D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03255 -0.04284 0.01028 Iteration 1 RMS(Cart)= 0.00013484 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66036 0.00000 -0.00000 0.00003 0.00002 2.66039 R2 2.62593 -0.00001 0.00000 -0.00005 -0.00004 2.62589 R3 2.04994 0.00001 -0.00000 0.00003 0.00002 2.04996 R4 2.77262 -0.00002 0.00002 -0.00006 -0.00004 2.77258 R5 2.66455 -0.00001 0.00002 -0.00004 -0.00002 2.66452 R6 2.59305 0.00000 0.00001 -0.00000 0.00000 2.59305 R7 2.73139 -0.00000 0.00001 -0.00001 0.00000 2.73139 R8 2.56263 -0.00002 0.00000 -0.00004 -0.00004 2.56259 R9 2.03901 0.00000 -0.00000 0.00001 0.00000 2.03902 R10 2.58067 0.00002 -0.00001 0.00007 0.00006 2.58073 R11 2.56295 -0.00001 -0.00000 -0.00001 -0.00002 2.56293 R12 2.03908 -0.00000 0.00000 -0.00000 -0.00000 2.03908 R13 2.04160 0.00000 -0.00000 0.00001 0.00000 2.04161 R14 2.63269 0.00001 0.00000 0.00002 0.00002 2.63271 R15 2.04663 -0.00000 -0.00000 -0.00000 -0.00000 2.04663 R16 2.63652 0.00000 -0.00000 -0.00000 -0.00001 2.63651 R17 2.76990 0.00002 -0.00000 0.00006 0.00006 2.76996 R18 2.62179 -0.00000 -0.00000 0.00001 0.00001 2.62180 R19 2.04657 -0.00000 0.00000 -0.00001 -0.00000 2.04657 R20 2.05114 0.00000 -0.00000 0.00001 0.00000 2.05114 R21 2.32836 -0.00000 0.00000 -0.00001 -0.00000 2.32835 R22 2.32823 -0.00000 -0.00000 -0.00000 -0.00000 2.32823 A1 2.11859 0.00000 0.00001 0.00001 0.00002 2.11860 A2 2.09209 -0.00001 0.00002 -0.00013 -0.00011 2.09198 A3 2.07251 0.00001 -0.00002 0.00012 0.00009 2.07260 A4 2.10853 -0.00001 0.00002 -0.00005 -0.00004 2.10849 A5 2.05834 0.00001 -0.00002 0.00005 0.00003 2.05836 A6 2.11632 0.00000 0.00000 0.00001 0.00001 2.11633 A7 2.22349 0.00001 -0.00001 0.00004 0.00003 2.22352 A8 2.22952 -0.00001 0.00002 -0.00004 -0.00002 2.22950 A9 1.83017 0.00000 -0.00001 0.00001 -0.00001 1.83017 A10 1.93985 0.00000 0.00001 0.00001 0.00002 1.93987 A11 2.33087 -0.00000 0.00002 -0.00005 -0.00003 2.33084 A12 2.01247 0.00000 -0.00002 0.00003 0.00001 2.01248 A13 1.86532 -0.00000 -0.00000 -0.00001 -0.00001 1.86531 A14 1.92802 -0.00000 0.00000 -0.00002 -0.00001 1.92801 A15 2.01962 -0.00000 0.00001 -0.00004 -0.00003 2.01959 A16 2.33554 0.00000 -0.00002 0.00006 0.00004 2.33559 A17 1.86141 -0.00000 0.00001 0.00000 0.00001 1.86142 A18 2.22516 -0.00000 0.00003 -0.00005 -0.00002 2.22514 A19 2.19661 0.00000 -0.00003 0.00005 0.00001 2.19662 A20 2.07599 -0.00001 0.00000 -0.00006 -0.00005 2.07593 A21 2.12109 0.00002 -0.00001 0.00016 0.00015 2.12124 A22 2.08611 -0.00001 0.00000 -0.00010 -0.00010 2.08601 A23 2.11884 0.00001 -0.00001 0.00005 0.00005 2.11889 A24 2.08246 -0.00000 0.00001 -0.00003 -0.00003 2.08244 A25 2.08188 -0.00000 0.00000 -0.00002 -0.00002 2.08186 A26 2.07601 -0.00000 -0.00000 -0.00001 -0.00001 2.07600 A27 2.08559 -0.00000 0.00000 -0.00004 -0.00004 2.08555 A28 2.12158 0.00001 -0.00000 0.00005 0.00005 2.12163 A29 2.11860 -0.00001 0.00001 -0.00004 -0.00003 2.11858 A30 2.09323 0.00001 0.00001 0.00003 0.00004 2.09327 A31 2.07135 0.00000 -0.00002 0.00002 -0.00001 2.07134 A32 2.05470 -0.00000 0.00001 -0.00003 -0.00002 2.05468 A33 2.05514 0.00000 -0.00001 0.00002 0.00001 2.05515 A34 2.17335 0.00000 -0.00000 0.00001 0.00000 2.17335 D1 -3.14147 -0.00000 -0.00004 -0.00005 -0.00009 -3.14156 D2 -0.00003 0.00000 0.00005 -0.00000 0.00005 0.00002 D3 0.00019 -0.00000 -0.00006 -0.00009 -0.00016 0.00004 D4 -3.14155 -0.00000 0.00003 -0.00004 -0.00002 -3.14156 D5 -0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00003 D6 3.14158 -0.00000 -0.00001 0.00001 0.00000 3.14159 D7 3.14148 0.00000 -0.00001 0.00009 0.00008 3.14156 D8 -0.00008 0.00000 0.00001 0.00005 0.00007 -0.00001 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00021 -0.00000 -0.00016 -0.00003 -0.00019 0.00002 D11 0.00015 -0.00000 -0.00009 -0.00005 -0.00014 0.00001 D12 -3.14123 -0.00000 -0.00026 -0.00008 -0.00034 -3.14157 D13 0.00007 -0.00000 -0.00005 -0.00003 -0.00007 0.00000 D14 -3.14153 -0.00000 -0.00005 -0.00001 -0.00006 -3.14158 D15 3.14152 0.00000 0.00004 0.00002 0.00007 3.14159 D16 -0.00008 0.00000 0.00004 0.00004 0.00008 0.00000 D17 -3.14148 0.00000 -0.00010 0.00001 -0.00009 -3.14157 D18 0.00012 -0.00000 -0.00012 0.00004 -0.00008 0.00004 D19 -0.00006 0.00000 0.00003 0.00003 0.00007 0.00001 D20 3.14154 0.00000 0.00001 0.00006 0.00008 -3.14157 D21 3.14148 -0.00000 0.00011 -0.00001 0.00009 3.14158 D22 -0.00017 0.00000 0.00009 0.00008 0.00016 -0.00000 D23 0.00007 -0.00000 -0.00003 -0.00004 -0.00007 -0.00000 D24 -3.14159 -0.00000 -0.00005 0.00005 0.00000 -3.14158 D25 0.00003 -0.00000 -0.00002 -0.00002 -0.00004 -0.00001 D26 -3.14157 -0.00000 -0.00001 -0.00004 -0.00005 3.14157 D27 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D28 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D29 -0.00005 0.00000 0.00002 0.00003 0.00005 -0.00001 D30 -3.14159 -0.00000 0.00004 -0.00006 -0.00002 3.14158 D31 3.14156 0.00000 0.00001 0.00005 0.00005 -3.14157 D32 0.00002 -0.00000 0.00002 -0.00004 -0.00002 0.00001 D33 0.00006 -0.00000 0.00001 -0.00006 -0.00005 0.00001 D34 -3.14155 -0.00000 0.00002 -0.00004 -0.00002 -3.14157 D35 -3.14156 -0.00000 -0.00002 -0.00003 -0.00004 3.14158 D36 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 D37 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00001 D38 3.14153 0.00000 0.00000 0.00004 0.00004 3.14158 D39 -3.14159 -0.00000 -0.00002 0.00001 -0.00001 3.14159 D40 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 D41 3.14152 -0.00000 0.00003 -0.00009 -0.00007 3.14146 D42 -0.00007 -0.00000 0.00003 -0.00010 -0.00007 -0.00014 D43 -0.00009 0.00000 0.00004 -0.00007 -0.00003 -0.00012 D44 3.14151 0.00000 0.00004 -0.00008 -0.00004 3.14147 D45 -0.00005 0.00000 0.00003 0.00001 0.00004 -0.00002 D46 3.14155 0.00000 0.00002 -0.00000 0.00002 3.14157 D47 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14158 D48 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-9.353907D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,14) 1.41 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3722 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4454 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3561 -DE/DX = 0.0 ! ! R9 R(4,10) 1.079 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3656 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3563 -DE/DX = 0.0 ! ! R12 R(6,9) 1.079 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0804 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3932 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3952 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4658 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3874 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2321 -DE/DX = 0.0 ! ! R22 R(17,19) 1.232 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.386 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.8677 -DE/DX = 0.0 ! ! A3 A(11,1,21) 118.7462 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8098 -DE/DX = 0.0 ! ! A5 A(1,2,14) 117.934 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.2563 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.3967 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7421 -DE/DX = 0.0 ! ! A9 A(4,3,7) 104.8612 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.1453 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.5489 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.3058 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8751 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4674 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7158 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8168 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.651 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.4925 -DE/DX = 0.0 ! ! A19 A(6,7,8) 125.8565 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.9452 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.5296 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5252 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.4009 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.3164 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2827 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.9469 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.4954 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.5577 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.3871 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.9333 -DE/DX = 0.0 ! ! A31 A(13,14,15) 118.6796 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7254 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.751 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5237 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -179.9931 -DE/DX = 0.0 ! ! D2 D(11,1,2,14) -0.0015 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 0.011 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) -179.9974 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) -0.0023 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) 179.9996 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) 179.9936 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) -0.0045 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 0.0121 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 0.0087 -DE/DX = 0.0 ! ! D12 D(14,2,3,7) -179.9792 -DE/DX = 0.0 ! ! D13 D(1,2,14,13) 0.0043 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) -179.9963 -DE/DX = 0.0 ! ! D15 D(3,2,14,13) 179.9958 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -0.0047 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -179.9934 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 0.007 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) -0.0033 -DE/DX = 0.0 ! ! D20 D(7,3,4,10) -180.0029 -DE/DX = 0.0 ! ! D21 D(2,3,7,6) 179.9938 -DE/DX = 0.0 ! ! D22 D(2,3,7,8) -0.0096 -DE/DX = 0.0 ! ! D23 D(4,3,7,6) 0.0037 -DE/DX = 0.0 ! ! D24 D(4,3,7,8) -179.9997 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0017 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 180.0013 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0009 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 180.0002 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) -0.0029 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 180.0004 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) -180.002 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0013 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.0036 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) -179.9976 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 180.0017 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) 0.0006 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -0.0009 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.9967 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) 180.0002 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.0022 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.9961 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.0037 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.0051 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.9951 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.0031 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 179.9974 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) -180.0007 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03042957 RMS(Int)= 0.01557669 Iteration 2 RMS(Cart)= 0.00158776 RMS(Int)= 0.01555820 Iteration 3 RMS(Cart)= 0.00001492 RMS(Int)= 0.01555820 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.01555820 Iteration 1 RMS(Cart)= 0.01829248 RMS(Int)= 0.00892905 Iteration 2 RMS(Cart)= 0.01050351 RMS(Int)= 0.00996048 Iteration 3 RMS(Cart)= 0.00602837 RMS(Int)= 0.01131373 Iteration 4 RMS(Cart)= 0.00345922 RMS(Int)= 0.01226046 Iteration 5 RMS(Cart)= 0.00198479 RMS(Int)= 0.01284653 Iteration 6 RMS(Cart)= 0.00113874 RMS(Int)= 0.01319486 Iteration 7 RMS(Cart)= 0.00065332 RMS(Int)= 0.01339833 Iteration 8 RMS(Cart)= 0.00037482 RMS(Int)= 0.01351620 Iteration 9 RMS(Cart)= 0.00021503 RMS(Int)= 0.01358418 Iteration 10 RMS(Cart)= 0.00012337 RMS(Int)= 0.01362330 Iteration 11 RMS(Cart)= 0.00007077 RMS(Int)= 0.01364579 Iteration 12 RMS(Cart)= 0.00004060 RMS(Int)= 0.01365870 Iteration 13 RMS(Cart)= 0.00002329 RMS(Int)= 0.01366611 Iteration 14 RMS(Cart)= 0.00001336 RMS(Int)= 0.01367036 Iteration 15 RMS(Cart)= 0.00000767 RMS(Int)= 0.01367280 Iteration 16 RMS(Cart)= 0.00000440 RMS(Int)= 0.01367420 Iteration 17 RMS(Cart)= 0.00000252 RMS(Int)= 0.01367500 Iteration 18 RMS(Cart)= 0.00000145 RMS(Int)= 0.01367546 Iteration 19 RMS(Cart)= 0.00000083 RMS(Int)= 0.01367573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454495 -0.681394 0.637486 2 6 0 0.059708 0.368440 1.422880 3 6 0 1.256972 0.172599 2.248033 4 6 0 1.741098 1.006822 3.225516 5 8 0 2.839955 0.479838 3.820063 6 6 0 3.061930 -0.734539 3.235939 7 6 0 2.123631 -0.983851 2.288723 8 1 0 2.054641 -1.878386 1.686338 9 1 0 3.907422 -1.288169 3.614046 10 1 0 1.430978 1.969813 3.601850 11 6 0 -1.614278 -0.525506 -0.111894 12 6 0 -2.287676 0.692970 -0.066168 13 6 0 -1.825027 1.749523 0.718492 14 6 0 -0.665527 1.577380 1.460700 15 1 0 -0.315438 2.399316 2.077228 16 1 0 -2.378318 2.680299 0.739256 17 7 0 -3.512679 0.866135 -0.852330 18 8 0 -4.086456 1.954578 -0.787143 19 8 0 -3.897413 -0.086510 -1.532526 20 1 0 -2.005951 -1.329101 -0.723500 21 1 0 0.061555 -1.635157 0.606822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408332 0.000000 3 C 2.500457 1.467199 0.000000 4 C 3.790594 2.546390 1.373237 0.000000 5 O 4.725532 3.672692 2.252001 1.355981 0.000000 6 C 4.372645 3.676558 2.248717 2.185645 1.365718 7 C 3.076491 2.614986 1.445728 2.233091 2.236182 8 H 2.971304 3.016189 2.271193 3.285088 3.275778 9 H 5.315487 4.727627 3.320349 3.179764 2.075519 10 H 4.401291 3.031944 2.256784 1.079422 2.062246 11 C 1.389593 2.440676 3.781624 4.974422 6.025877 12 C 2.396781 2.798713 4.265072 5.211977 6.437454 13 C 2.791824 2.440446 3.784825 4.421993 5.744031 14 C 2.413353 1.410295 2.507848 3.038413 4.365729 15 H 3.403376 2.166417 2.731285 2.736228 4.083917 16 H 3.874589 3.428704 4.666937 5.094272 6.446997 17 N 3.737230 4.264531 5.730865 6.652126 7.895342 18 O 4.708403 4.958902 6.398435 7.138631 8.448454 19 O 4.112970 4.959860 6.397456 7.458360 8.623403 20 H 2.163059 3.428635 4.661736 5.923820 6.884695 21 H 1.084855 2.163413 2.718562 4.081480 4.745275 6 7 8 9 10 6 C 0.000000 7 C 1.356385 0.000000 8 H 2.173541 1.080657 0.000000 9 H 1.079040 2.242989 2.738103 0.000000 10 H 3.179216 3.305783 4.343590 4.092355 0.000000 11 C 5.754876 4.465983 4.304055 6.704733 5.412217 12 C 6.446702 5.274170 5.342178 7.473160 5.377087 13 C 6.032450 5.052609 5.399099 7.104419 4.354750 14 C 4.731847 3.876200 4.403696 5.810346 3.022227 15 H 4.750818 4.176076 4.905997 5.813080 2.357735 16 H 6.891360 6.007861 6.428818 7.970174 4.817673 17 N 7.905794 6.712425 6.706138 8.924540 6.745188 18 O 8.632262 7.527317 7.650019 9.684418 7.050217 19 O 8.461126 7.187498 6.999918 9.425848 7.679975 20 H 6.458644 5.123098 4.753677 7.333754 6.434591 21 H 4.089697 2.739553 2.279674 4.894333 4.882758 11 12 13 14 15 11 C 0.000000 12 C 1.392924 0.000000 13 C 2.430990 1.395006 0.000000 14 C 2.792007 2.396847 1.387424 0.000000 15 H 3.877347 3.375720 2.132429 1.085472 0.000000 16 H 3.403733 2.146253 1.083008 2.161150 2.474792 17 N 2.467556 1.465834 2.469013 3.736609 4.599489 18 O 3.566292 2.312373 2.724527 4.110697 4.756363 19 O 2.724631 2.312801 3.568317 4.708823 5.660406 20 H 1.083160 2.144813 3.404409 3.874932 4.960142 21 H 2.134547 3.375200 3.876560 3.402667 4.310591 16 17 18 19 20 16 H 0.000000 17 N 2.666667 0.000000 18 O 2.402977 1.232144 0.000000 19 O 3.888943 1.232161 2.181141 0.000000 20 H 4.284111 2.665687 3.887814 2.403369 0.000000 21 H 4.959202 4.600079 5.659976 4.759048 2.477500 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7878786 0.3007650 0.2717494 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.1830038633 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.92D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.008462 -0.009083 0.008551 Rot= 0.999999 0.000929 -0.000386 0.000602 Ang= 0.13 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) = -665.581279748 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001976167 0.000765677 -0.002154659 2 6 -0.004233774 -0.001811072 0.004408236 3 6 -0.001920522 -0.002094942 0.004099779 4 6 0.001387458 0.001744421 -0.002712545 5 8 -0.000458495 -0.000323007 0.000007777 6 6 -0.000765530 -0.000624064 0.000796969 7 6 0.001318281 0.000832318 -0.001782927 8 1 0.000583332 0.000562612 -0.000664965 9 1 0.000062658 0.000031754 -0.000109084 10 1 0.000053766 -0.000138751 -0.000312372 11 6 0.000163235 -0.000131330 -0.000132021 12 6 -0.000014709 0.000102121 -0.000044486 13 6 -0.000223032 -0.000059373 0.000240776 14 6 0.001482967 0.000845714 -0.001342128 15 1 0.000548541 0.000277068 -0.000569698 16 1 -0.000010076 -0.000013203 0.000055876 17 7 -0.000052206 -0.000005480 -0.000121554 18 8 0.000027972 -0.000075738 -0.000009610 19 8 0.000060414 0.000128217 0.000111022 20 1 -0.000011109 0.000008459 0.000157224 21 1 0.000024661 -0.000021401 0.000078392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408236 RMS 0.001268972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002141507 RMS 0.000528124 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00884 0.01299 0.01601 0.01715 Eigenvalues --- 0.01783 0.01821 0.01924 0.02131 0.02218 Eigenvalues --- 0.02399 0.02492 0.02704 0.02736 0.04961 Eigenvalues --- 0.05245 0.11159 0.11306 0.12396 0.13457 Eigenvalues --- 0.14870 0.15747 0.16022 0.16055 0.18111 Eigenvalues --- 0.20548 0.22003 0.22412 0.23541 0.25120 Eigenvalues --- 0.25625 0.28913 0.30024 0.33484 0.34770 Eigenvalues --- 0.35243 0.35601 0.35688 0.35862 0.36165 Eigenvalues --- 0.36225 0.36722 0.37352 0.39937 0.40719 Eigenvalues --- 0.42521 0.43725 0.44685 0.47471 0.47567 Eigenvalues --- 0.49764 0.50595 0.52487 0.53971 0.86714 Eigenvalues --- 0.910421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09559098D-03 EMin= 4.06302883D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06749481 RMS(Int)= 0.00170693 Iteration 2 RMS(Cart)= 0.00295345 RMS(Int)= 0.00023555 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00023555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023555 Iteration 1 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000488 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000529 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66136 -0.00033 0.00000 -0.00083 -0.00074 2.66062 R2 2.62595 -0.00008 0.00000 -0.00046 -0.00045 2.62550 R3 2.05008 0.00003 0.00000 0.00003 0.00003 2.05011 R4 2.77260 -0.00017 0.00000 -0.00041 -0.00041 2.77219 R5 2.66507 -0.00025 0.00000 -0.00094 -0.00086 2.66421 R6 2.59504 -0.00098 0.00000 -0.00211 -0.00199 2.59305 R7 2.73203 -0.00017 0.00000 -0.00101 -0.00089 2.73114 R8 2.56243 -0.00004 0.00000 -0.00012 -0.00016 2.56228 R9 2.03981 -0.00025 0.00000 -0.00082 -0.00082 2.03899 R10 2.58083 0.00010 0.00000 0.00056 0.00041 2.58124 R11 2.56320 -0.00025 0.00000 -0.00034 -0.00040 2.56280 R12 2.03909 -0.00001 0.00000 -0.00005 -0.00005 2.03904 R13 2.04215 -0.00013 0.00000 -0.00040 -0.00040 2.04174 R14 2.63225 0.00030 0.00000 0.00097 0.00089 2.63314 R15 2.04688 -0.00009 0.00000 -0.00026 -0.00026 2.04661 R16 2.63618 0.00015 0.00000 0.00034 0.00025 2.63643 R17 2.77002 -0.00001 0.00000 0.00048 0.00048 2.77050 R18 2.62185 -0.00001 0.00000 0.00005 0.00004 2.62189 R19 2.04659 -0.00001 0.00000 -0.00005 -0.00005 2.04654 R20 2.05124 0.00006 0.00000 0.00008 0.00008 2.05133 R21 2.32841 -0.00008 0.00000 -0.00010 -0.00010 2.32831 R22 2.32845 -0.00018 0.00000 -0.00030 -0.00030 2.32814 A1 2.11981 -0.00030 0.00000 -0.00170 -0.00161 2.11820 A2 2.09145 0.00009 0.00000 -0.00019 -0.00031 2.09114 A3 2.07191 0.00021 0.00000 0.00197 0.00184 2.07375 A4 2.10840 -0.00016 0.00000 0.00102 0.00000 2.10840 A5 2.05580 0.00063 0.00000 0.00409 0.00338 2.05918 A6 2.11645 -0.00035 0.00000 0.00017 -0.00085 2.11560 A7 2.22297 -0.00041 0.00000 0.00037 -0.00074 2.22223 A8 2.22910 -0.00006 0.00000 0.00244 0.00133 2.23043 A9 1.82819 0.00058 0.00000 0.00291 0.00233 1.83053 A10 1.94089 -0.00032 0.00000 -0.00136 -0.00130 1.93959 A11 2.33069 -0.00001 0.00000 0.00003 -0.00019 2.33049 A12 2.01161 0.00032 0.00000 0.00138 0.00116 2.01276 A13 1.86476 0.00018 0.00000 0.00080 0.00070 1.86546 A14 1.92803 -0.00017 0.00000 -0.00004 -0.00017 1.92786 A15 2.01939 0.00013 0.00000 -0.00001 -0.00004 2.01936 A16 2.33566 0.00005 0.00000 0.00033 0.00030 2.33596 A17 1.86222 -0.00022 0.00000 -0.00101 -0.00089 1.86133 A18 2.22456 0.00006 0.00000 0.00038 0.00023 2.22480 A19 2.19640 0.00016 0.00000 0.00055 0.00040 2.19680 A20 2.07593 -0.00004 0.00000 -0.00028 -0.00030 2.07562 A21 2.12125 -0.00001 0.00000 0.00122 0.00123 2.12248 A22 2.08599 0.00006 0.00000 -0.00094 -0.00092 2.08507 A23 2.11842 0.00010 0.00000 0.00117 0.00104 2.11946 A24 2.08260 -0.00003 0.00000 -0.00055 -0.00050 2.08209 A25 2.08215 -0.00006 0.00000 -0.00056 -0.00052 2.08163 A26 2.07612 -0.00010 0.00000 -0.00030 -0.00037 2.07575 A27 2.08550 0.00008 0.00000 -0.00030 -0.00030 2.08520 A28 2.12156 0.00003 0.00000 0.00066 0.00065 2.12221 A29 2.11973 -0.00025 0.00000 -0.00169 -0.00160 2.11813 A30 2.09264 0.00002 0.00000 0.00058 0.00050 2.09315 A31 2.07080 0.00023 0.00000 0.00105 0.00097 2.07178 A32 2.05460 0.00003 0.00000 0.00031 0.00031 2.05491 A33 2.05520 -0.00003 0.00000 -0.00009 -0.00009 2.05510 A34 2.17339 0.00000 0.00000 -0.00022 -0.00022 2.17318 D1 3.10106 0.00086 0.00000 0.03943 0.03949 3.14055 D2 0.03509 -0.00098 0.00000 -0.03882 -0.03887 -0.00378 D3 -0.04544 0.00110 0.00000 0.05903 0.05906 0.01361 D4 -3.11141 -0.00073 0.00000 -0.01923 -0.01930 -3.13071 D5 -0.01533 0.00040 0.00000 0.01403 0.01401 -0.00132 D6 3.13168 0.00035 0.00000 0.01339 0.01337 -3.13813 D7 3.13112 0.00016 0.00000 -0.00534 -0.00537 3.12575 D8 -0.00506 0.00011 0.00000 -0.00599 -0.00600 -0.01106 D9 -2.93216 -0.00172 0.00000 0.00000 0.00001 -2.93215 D10 0.11458 0.00020 0.00000 0.09290 0.09290 0.20748 D11 0.13116 0.00022 0.00000 0.08117 0.08110 0.21227 D12 -3.10528 0.00214 0.00000 0.17406 0.17400 -2.93128 D13 -0.03510 0.00103 0.00000 0.04276 0.04280 0.00770 D14 3.11134 0.00116 0.00000 0.05544 0.05549 -3.11635 D15 -3.10070 -0.00083 0.00000 -0.03592 -0.03594 -3.13664 D16 0.04574 -0.00069 0.00000 -0.02324 -0.02325 0.02249 D17 3.09730 0.00017 0.00000 0.04293 0.04289 3.14019 D18 -0.04623 0.00077 0.00000 0.07479 0.07477 0.02854 D19 0.03325 -0.00138 0.00000 -0.03303 -0.03305 0.00020 D20 -3.11027 -0.00078 0.00000 -0.00117 -0.00118 -3.11145 D21 -3.09722 -0.00010 0.00000 -0.04541 -0.04548 3.14048 D22 0.04893 -0.00032 0.00000 -0.02623 -0.02629 0.02264 D23 -0.03355 0.00144 0.00000 0.03079 0.03083 -0.00272 D24 3.11261 0.00122 0.00000 0.04996 0.05001 -3.12057 D25 -0.02023 0.00080 0.00000 0.02264 0.02262 0.00239 D26 3.12290 0.00032 0.00000 -0.00290 -0.00294 3.11996 D27 -0.00268 0.00019 0.00000 -0.00154 -0.00154 -0.00422 D28 -3.13113 -0.00047 0.00000 -0.01968 -0.01967 3.13239 D29 0.02285 -0.00104 0.00000 -0.01854 -0.01853 0.00432 D30 -3.12321 -0.00082 0.00000 -0.03732 -0.03732 3.12266 D31 -3.13516 -0.00021 0.00000 0.00410 0.00411 -3.13105 D32 0.00197 0.00001 0.00000 -0.01468 -0.01468 -0.01271 D33 -0.00572 0.00017 0.00000 0.00851 0.00850 0.00278 D34 -3.14055 -0.00003 0.00000 -0.00030 -0.00030 -3.14084 D35 3.13057 0.00023 0.00000 0.00915 0.00913 3.13970 D36 -0.00426 0.00002 0.00000 0.00034 0.00033 -0.00393 D37 0.00571 -0.00012 0.00000 -0.00470 -0.00469 0.00102 D38 -3.13057 -0.00038 0.00000 -0.01807 -0.01804 3.13458 D39 3.14054 0.00008 0.00000 0.00411 0.00411 -3.13854 D40 0.00426 -0.00017 0.00000 -0.00926 -0.00924 -0.00498 D41 3.13815 0.00010 0.00000 0.00231 0.00230 3.14045 D42 -0.00344 0.00011 0.00000 0.00278 0.00277 -0.00068 D43 0.00318 -0.00010 0.00000 -0.00633 -0.00632 -0.00313 D44 -3.13841 -0.00009 0.00000 -0.00586 -0.00585 3.13893 D45 0.01533 -0.00051 0.00000 -0.02174 -0.02171 -0.00637 D46 -3.13105 -0.00064 0.00000 -0.03427 -0.03424 3.11789 D47 -3.13169 -0.00025 0.00000 -0.00809 -0.00807 -3.13976 D48 0.00511 -0.00038 0.00000 -0.02062 -0.02060 -0.01550 Item Value Threshold Converged? Maximum Force 0.002439 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.196459 0.001800 NO RMS Displacement 0.067583 0.001200 NO Predicted change in Energy=-5.920883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502237 -0.712218 0.698074 2 6 0 0.011132 0.335609 1.485984 3 6 0 1.215244 0.142011 2.301253 4 6 0 1.700194 0.973178 3.279454 5 8 0 2.836611 0.474384 3.825549 6 6 0 3.098938 -0.704643 3.187701 7 6 0 2.148209 -0.960814 2.255125 8 1 0 2.121745 -1.817065 1.596724 9 1 0 3.988545 -1.223230 3.510084 10 1 0 1.354281 1.903318 3.703006 11 6 0 -1.642398 -0.542113 -0.077427 12 6 0 -2.285626 0.693897 -0.067995 13 6 0 -1.807209 1.757308 0.697963 14 6 0 -0.664840 1.572618 1.463394 15 1 0 -0.283096 2.409015 2.040504 16 1 0 -2.328474 2.706344 0.676495 17 7 0 -3.489976 0.882076 -0.882574 18 8 0 -4.036366 1.985959 -0.851816 19 8 0 -3.886162 -0.074553 -1.550201 20 1 0 -2.042525 -1.346301 -0.682502 21 1 0 -0.011359 -1.679679 0.701015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407938 0.000000 3 C 2.499926 1.466979 0.000000 4 C 3.788770 2.544790 1.372185 0.000000 5 O 4.726206 3.670987 2.250062 1.355898 0.000000 6 C 4.377985 3.675936 2.247424 2.186318 1.365932 7 C 3.084002 2.615221 1.445258 2.233896 2.236050 8 H 2.985555 3.016778 2.270701 3.285535 3.275581 9 H 5.323125 4.727237 3.319090 3.180244 2.075661 10 H 4.395145 3.029347 2.255315 1.078987 2.062564 11 C 1.389355 2.439019 3.780512 4.973699 6.027272 12 C 2.396768 2.796126 4.263098 5.212501 6.437792 13 C 2.793118 2.438970 3.783510 4.425023 5.743931 14 C 2.415083 1.409837 2.506663 3.041510 4.364178 15 H 3.404737 2.166351 2.729894 2.744096 4.081881 16 H 3.875844 3.427742 4.666217 5.099943 6.447967 17 N 3.737219 4.262213 5.729184 6.653468 7.896729 18 O 4.708756 4.956935 6.396983 7.141514 8.449876 19 O 4.112458 4.957374 6.395697 7.458597 8.625293 20 H 2.163456 3.427632 4.661644 5.923261 6.887916 21 H 1.084873 2.162883 2.717328 4.076200 4.744853 6 7 8 9 10 6 C 0.000000 7 C 1.356174 0.000000 8 H 2.173383 1.080444 0.000000 9 H 1.079011 2.242906 2.738345 0.000000 10 H 3.179753 3.306044 4.343578 4.092905 0.000000 11 C 5.759145 4.470437 4.312431 6.711311 5.408502 12 C 6.445851 5.271986 5.338646 7.472834 5.378854 13 C 6.027460 5.045618 5.387076 7.098056 4.364244 14 C 4.724952 3.867603 4.390077 5.801698 3.033492 15 H 4.738046 4.160895 4.882617 5.796533 2.387603 16 H 6.884605 5.998400 6.411902 7.960874 4.833974 17 N 7.905606 6.710478 6.702514 8.925023 6.748134 18 O 8.629577 7.522334 7.640724 9.681130 7.057783 19 O 8.463826 7.188852 7.002459 9.430639 7.679219 20 H 6.467213 5.132300 4.770496 7.346206 6.428919 21 H 4.099786 2.756040 2.317607 4.909018 4.869783 11 12 13 14 15 11 C 0.000000 12 C 1.393396 0.000000 13 C 2.432227 1.395140 0.000000 14 C 2.793177 2.396716 1.387445 0.000000 15 H 3.878465 3.376022 2.133087 1.085516 0.000000 16 H 3.404639 2.146169 1.082980 2.161532 2.476388 17 N 2.467816 1.466087 2.468974 3.736550 4.600001 18 O 3.566778 2.312767 2.724561 4.110746 4.757260 19 O 2.724362 2.312826 3.568193 4.708698 5.660685 20 H 1.083021 2.144557 3.404915 3.875948 4.961124 21 H 2.135490 3.376022 3.877881 3.403776 4.311089 16 17 18 19 20 16 H 0.000000 17 N 2.666034 0.000000 18 O 2.402412 1.232090 0.000000 19 O 3.888181 1.232001 2.180829 0.000000 20 H 4.283989 2.664733 3.886904 2.401924 0.000000 21 H 4.960525 4.601208 5.661171 4.760094 2.480100 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7918446 0.3006134 0.2718827 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2197206898 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.92D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.002868 -0.012756 0.008563 Rot= 0.999994 0.001562 0.001951 0.002261 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581856038 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040380 -0.000180986 0.000400393 2 6 -0.000017522 0.000054061 -0.000283744 3 6 0.000323423 0.000260739 0.000032421 4 6 -0.000433737 -0.000223474 0.000171066 5 8 0.000274538 -0.000280804 0.000013819 6 6 0.000110023 0.000327495 0.000261416 7 6 -0.000022928 -0.000028366 -0.000355249 8 1 -0.000240939 -0.000015699 -0.000119541 9 1 -0.000003061 -0.000034161 0.000002769 10 1 -0.000207147 0.000093510 -0.000105864 11 6 -0.000267854 0.000180529 -0.000078612 12 6 0.000021494 0.000043803 0.000050756 13 6 -0.000257700 -0.000153410 -0.000219366 14 6 0.000248673 0.000217448 -0.000051854 15 1 0.000194899 -0.000140191 0.000145122 16 1 0.000021126 0.000033863 0.000026606 17 7 -0.000040710 0.000019803 -0.000018603 18 8 0.000064210 -0.000011628 0.000041471 19 8 0.000019846 -0.000035226 -0.000006212 20 1 0.000087818 -0.000061751 0.000010800 21 1 0.000165929 -0.000065556 0.000082407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433737 RMS 0.000170543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387597 RMS 0.000129704 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.76D-04 DEPred=-5.92D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 1.8300D+00 8.4898D-01 Trust test= 9.73D-01 RLast= 2.83D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00902 0.01310 0.01602 0.01718 Eigenvalues --- 0.01784 0.01820 0.01927 0.02133 0.02220 Eigenvalues --- 0.02391 0.02489 0.02704 0.02734 0.04945 Eigenvalues --- 0.05244 0.11159 0.11312 0.12397 0.13474 Eigenvalues --- 0.14857 0.15745 0.16021 0.16052 0.18157 Eigenvalues --- 0.20521 0.22010 0.22412 0.23551 0.25138 Eigenvalues --- 0.25677 0.28920 0.30032 0.33489 0.34772 Eigenvalues --- 0.35244 0.35601 0.35687 0.35865 0.36166 Eigenvalues --- 0.36226 0.36733 0.37354 0.39937 0.40706 Eigenvalues --- 0.42533 0.43730 0.44653 0.47462 0.47573 Eigenvalues --- 0.49767 0.50595 0.52492 0.53984 0.86715 Eigenvalues --- 0.910431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.67706122D-06 EMin= 4.06333426D-03 Quartic linear search produced a step of 0.04926. Iteration 1 RMS(Cart)= 0.00472895 RMS(Int)= 0.00001563 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00001284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001284 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66062 -0.00018 -0.00004 -0.00038 -0.00041 2.66020 R2 2.62550 0.00016 -0.00002 0.00044 0.00042 2.62592 R3 2.05011 0.00013 0.00000 0.00029 0.00029 2.05040 R4 2.77219 -0.00023 -0.00002 -0.00013 -0.00015 2.77204 R5 2.66421 -0.00018 -0.00004 -0.00026 -0.00030 2.66391 R6 2.59305 -0.00027 -0.00010 -0.00053 -0.00062 2.59244 R7 2.73114 -0.00022 -0.00004 -0.00047 -0.00051 2.73063 R8 2.56228 0.00030 -0.00001 0.00075 0.00074 2.56301 R9 2.03899 0.00011 -0.00004 0.00030 0.00026 2.03925 R10 2.58124 -0.00008 0.00002 -0.00030 -0.00029 2.58095 R11 2.56280 0.00030 -0.00002 0.00065 0.00063 2.56343 R12 2.03904 0.00001 -0.00000 0.00006 0.00006 2.03909 R13 2.04174 0.00009 -0.00002 0.00021 0.00019 2.04193 R14 2.63314 0.00003 0.00004 -0.00002 0.00002 2.63316 R15 2.04661 0.00001 -0.00001 0.00004 0.00003 2.04664 R16 2.63643 -0.00000 0.00001 -0.00003 -0.00003 2.63641 R17 2.77050 -0.00005 0.00002 0.00005 0.00007 2.77058 R18 2.62189 0.00024 0.00000 0.00045 0.00045 2.62234 R19 2.04654 0.00002 -0.00000 0.00006 0.00006 2.04659 R20 2.05133 0.00004 0.00000 0.00002 0.00003 2.05135 R21 2.32831 -0.00004 -0.00000 -0.00005 -0.00005 2.32826 R22 2.32814 0.00002 -0.00001 -0.00001 -0.00002 2.32812 A1 2.11820 -0.00012 -0.00008 -0.00069 -0.00076 2.11744 A2 2.09114 -0.00009 -0.00002 -0.00064 -0.00066 2.09049 A3 2.07375 0.00021 0.00009 0.00133 0.00142 2.07517 A4 2.10840 -0.00018 0.00000 -0.00070 -0.00076 2.10764 A5 2.05918 0.00025 0.00017 0.00109 0.00122 2.06040 A6 2.11560 -0.00007 -0.00004 -0.00039 -0.00048 2.11512 A7 2.22223 -0.00000 -0.00004 0.00014 0.00004 2.22227 A8 2.23043 -0.00025 0.00007 -0.00099 -0.00098 2.22944 A9 1.83053 0.00026 0.00011 0.00085 0.00093 1.83146 A10 1.93959 -0.00009 -0.00006 -0.00047 -0.00053 1.93907 A11 2.33049 -0.00018 -0.00001 -0.00137 -0.00139 2.32910 A12 2.01276 0.00028 0.00006 0.00187 0.00191 2.01468 A13 1.86546 -0.00004 0.00003 -0.00004 -0.00001 1.86545 A14 1.92786 0.00001 -0.00001 0.00022 0.00021 1.92806 A15 2.01936 0.00002 -0.00000 -0.00003 -0.00004 2.01932 A16 2.33596 -0.00003 0.00001 -0.00018 -0.00017 2.33579 A17 1.86133 -0.00013 -0.00004 -0.00056 -0.00060 1.86073 A18 2.22480 -0.00019 0.00001 -0.00190 -0.00190 2.22289 A19 2.19680 0.00032 0.00002 0.00253 0.00254 2.19934 A20 2.07562 -0.00001 -0.00001 -0.00002 -0.00004 2.07558 A21 2.12248 -0.00010 0.00006 -0.00078 -0.00072 2.12176 A22 2.08507 0.00011 -0.00005 0.00081 0.00076 2.08583 A23 2.11946 0.00003 0.00005 0.00036 0.00040 2.11986 A24 2.08209 -0.00001 -0.00002 -0.00016 -0.00018 2.08191 A25 2.08163 -0.00002 -0.00003 -0.00020 -0.00022 2.08141 A26 2.07575 -0.00003 -0.00002 -0.00013 -0.00015 2.07559 A27 2.08520 0.00006 -0.00001 0.00022 0.00020 2.08540 A28 2.12221 -0.00003 0.00003 -0.00009 -0.00005 2.12216 A29 2.11813 -0.00013 -0.00008 -0.00061 -0.00068 2.11745 A30 2.09315 -0.00022 0.00002 -0.00176 -0.00173 2.09141 A31 2.07178 0.00035 0.00005 0.00239 0.00243 2.07421 A32 2.05491 -0.00008 0.00002 -0.00015 -0.00013 2.05477 A33 2.05510 0.00000 -0.00000 -0.00003 -0.00003 2.05507 A34 2.17318 0.00008 -0.00001 0.00018 0.00017 2.17334 D1 3.14055 -0.00005 0.00195 0.00036 0.00231 -3.14033 D2 -0.00378 0.00003 -0.00191 -0.00005 -0.00197 -0.00575 D3 0.01361 -0.00006 0.00291 -0.00036 0.00255 0.01616 D4 -3.13071 0.00002 -0.00095 -0.00077 -0.00173 -3.13244 D5 -0.00132 -0.00002 0.00069 -0.00012 0.00056 -0.00076 D6 -3.13813 -0.00002 0.00066 -0.00080 -0.00014 -3.13828 D7 3.12575 -0.00001 -0.00026 0.00057 0.00031 3.12606 D8 -0.01106 -0.00001 -0.00030 -0.00010 -0.00040 -0.01146 D9 -2.93215 0.00039 0.00000 0.00000 -0.00000 -2.93215 D10 0.20748 0.00028 0.00458 0.00303 0.00760 0.21508 D11 0.21227 0.00030 0.00399 0.00042 0.00441 0.21668 D12 -2.93128 0.00019 0.00857 0.00345 0.01201 -2.91927 D13 0.00770 -0.00002 0.00211 0.00023 0.00235 0.01005 D14 -3.11635 -0.00005 0.00273 -0.00179 0.00095 -3.11540 D15 -3.13664 0.00006 -0.00177 -0.00018 -0.00195 -3.13859 D16 0.02249 0.00003 -0.00115 -0.00220 -0.00335 0.01914 D17 3.14019 -0.00004 0.00211 0.00288 0.00500 -3.13800 D18 0.02854 -0.00006 0.00368 0.00155 0.00523 0.03377 D19 0.00020 0.00004 -0.00163 0.00041 -0.00122 -0.00102 D20 -3.11145 0.00003 -0.00006 -0.00093 -0.00099 -3.11244 D21 3.14048 0.00004 -0.00224 -0.00290 -0.00514 3.13534 D22 0.02264 0.00002 -0.00130 -0.00556 -0.00685 0.01578 D23 -0.00272 -0.00005 0.00152 -0.00041 0.00111 -0.00161 D24 -3.12057 -0.00007 0.00246 -0.00307 -0.00060 -3.12117 D25 0.00239 -0.00003 0.00111 -0.00025 0.00086 0.00325 D26 3.11996 -0.00002 -0.00014 0.00077 0.00062 3.12058 D27 -0.00422 -0.00001 -0.00008 -0.00003 -0.00010 -0.00432 D28 3.13239 0.00003 -0.00097 0.00135 0.00038 3.13277 D29 0.00432 0.00003 -0.00091 0.00027 -0.00064 0.00368 D30 3.12266 0.00004 -0.00184 0.00280 0.00097 3.12362 D31 -3.13105 -0.00001 0.00020 -0.00145 -0.00124 -3.13229 D32 -0.01271 0.00000 -0.00072 0.00108 0.00036 -0.01235 D33 0.00278 -0.00000 0.00042 0.00013 0.00055 0.00333 D34 -3.14084 -0.00000 -0.00001 -0.00014 -0.00015 -3.14100 D35 3.13970 0.00000 0.00045 0.00079 0.00123 3.14093 D36 -0.00393 0.00000 0.00002 0.00052 0.00053 -0.00339 D37 0.00102 0.00001 -0.00023 0.00005 -0.00018 0.00083 D38 3.13458 0.00001 -0.00089 0.00012 -0.00077 3.13381 D39 -3.13854 0.00001 0.00020 0.00031 0.00051 -3.13803 D40 -0.00498 0.00001 -0.00046 0.00038 -0.00007 -0.00505 D41 3.14045 0.00000 0.00011 -0.00015 -0.00003 3.14042 D42 -0.00068 -0.00001 0.00014 -0.00020 -0.00006 -0.00074 D43 -0.00313 0.00000 -0.00031 -0.00040 -0.00072 -0.00385 D44 3.13893 -0.00000 -0.00029 -0.00046 -0.00075 3.13818 D45 -0.00637 0.00001 -0.00107 -0.00023 -0.00129 -0.00767 D46 3.11789 0.00003 -0.00169 0.00173 0.00005 3.11794 D47 -3.13976 0.00000 -0.00040 -0.00030 -0.00070 -3.14045 D48 -0.01550 0.00002 -0.00101 0.00166 0.00065 -0.01485 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.016848 0.001800 NO RMS Displacement 0.004732 0.001200 NO Predicted change in Energy=-5.145135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504969 -0.714429 0.702883 2 6 0 0.007778 0.333830 1.490231 3 6 0 1.211895 0.140106 2.305321 4 6 0 1.697008 0.971012 3.283205 5 8 0 2.837124 0.474420 3.824545 6 6 0 3.101398 -0.701820 3.182698 7 6 0 2.148458 -0.958991 2.252170 8 1 0 2.120215 -1.813181 1.591006 9 1 0 3.993581 -1.218459 3.501169 10 1 0 1.347959 1.899230 3.708746 11 6 0 -1.643829 -0.543339 -0.074709 12 6 0 -2.284869 0.693838 -0.067879 13 6 0 -1.805771 1.757909 0.696709 14 6 0 -0.664470 1.572616 1.464018 15 1 0 -0.280081 2.407868 2.041057 16 1 0 -2.325064 2.707993 0.672520 17 7 0 -3.487552 0.882902 -0.884784 18 8 0 -4.032067 1.987743 -0.856312 19 8 0 -3.884105 -0.073967 -1.551826 20 1 0 -2.043505 -1.347923 -0.679579 21 1 0 -0.014504 -1.682259 0.708624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407720 0.000000 3 C 2.499133 1.466901 0.000000 4 C 3.787806 2.544455 1.371858 0.000000 5 O 4.725222 3.670693 2.249706 1.356289 0.000000 6 C 4.376703 3.675255 2.246965 2.186500 1.365778 7 C 3.082334 2.614278 1.444988 2.234223 2.236356 8 H 2.981210 3.013670 2.269499 3.285479 3.276549 9 H 5.321786 4.726531 3.318663 3.180494 2.075525 10 H 4.393150 3.027931 2.254469 1.079124 2.064244 11 C 1.389577 2.438498 3.779789 4.972930 6.026522 12 C 2.396942 2.795272 4.262166 5.211711 6.436919 13 C 2.793668 2.438573 3.783019 4.424774 5.743447 14 C 2.415645 1.409679 2.506117 3.041043 4.363403 15 H 3.404412 2.165157 2.727374 2.741599 4.078727 16 H 3.876421 3.427456 4.665851 5.099984 6.447658 17 N 3.737372 4.261397 5.728291 6.652785 7.895959 18 O 4.708846 4.956010 6.396001 7.140843 8.449045 19 O 4.112477 4.956528 6.394735 7.457770 8.624443 20 H 2.163240 3.426971 4.660632 5.922208 6.886843 21 H 1.085027 2.162411 2.715605 4.074013 4.742574 6 7 8 9 10 6 C 0.000000 7 C 1.356508 0.000000 8 H 2.175161 1.080545 0.000000 9 H 1.079041 2.243167 2.740787 0.000000 10 H 3.180681 3.306333 4.343178 4.094189 0.000000 11 C 5.757864 4.468622 4.307568 6.709924 5.406614 12 C 6.444066 5.269617 5.333087 7.470871 5.377110 13 C 6.025838 5.043505 5.381991 7.096214 4.363296 14 C 4.723207 3.865590 4.385684 5.799786 3.032383 15 H 4.733699 4.156695 4.876600 5.791922 2.385459 16 H 6.882900 5.996204 6.406648 7.958866 4.833618 17 N 7.903797 6.708030 6.696675 8.922984 6.746525 18 O 8.627495 7.519627 7.634590 9.678760 7.056364 19 O 8.462102 7.186479 6.996723 9.428709 7.677345 20 H 6.465652 5.130202 4.765353 7.344509 6.426774 21 H 4.097700 2.753916 2.313604 4.906950 4.866631 11 12 13 14 15 11 C 0.000000 12 C 1.393408 0.000000 13 C 2.432499 1.395126 0.000000 14 C 2.793581 2.396801 1.387684 0.000000 15 H 3.878904 3.377083 2.134819 1.085530 0.000000 16 H 3.404936 2.146306 1.083009 2.161741 2.478896 17 N 2.467731 1.466126 2.468834 3.736625 4.601515 18 O 3.566645 2.312686 2.724168 4.110593 4.759060 19 O 2.724155 2.312830 3.568074 4.708780 5.661918 20 H 1.083035 2.145046 3.405419 3.876377 4.961602 21 H 2.136692 3.376885 3.878600 3.404011 4.309878 16 17 18 19 20 16 H 0.000000 17 N 2.665995 0.000000 18 O 2.402072 1.232063 0.000000 19 O 3.888140 1.231990 2.180890 0.000000 20 H 4.284613 2.665326 3.887452 2.402413 0.000000 21 H 4.961281 4.602289 5.662045 4.761308 2.481075 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7914479 0.3007174 0.2719904 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2795559727 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000686 -0.000756 0.000319 Rot= 1.000000 0.000119 0.000130 0.000136 Ang= 0.03 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) = -665.581861310 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327460 -0.000125247 0.000362452 2 6 0.000307089 0.000072997 -0.000365057 3 6 0.000339492 0.000410399 -0.000373465 4 6 -0.000335369 -0.000291150 0.000360020 5 8 0.000054864 -0.000059583 -0.000005398 6 6 -0.000012395 0.000072151 0.000034267 7 6 -0.000000099 -0.000017968 -0.000012456 8 1 -0.000012420 0.000010591 0.000002343 9 1 -0.000002584 -0.000008958 -0.000007711 10 1 -0.000006783 -0.000011051 -0.000002087 11 6 -0.000008313 -0.000001173 0.000003806 12 6 0.000009527 0.000014999 0.000001261 13 6 -0.000035862 -0.000032559 -0.000023288 14 6 -0.000009469 -0.000008717 -0.000006152 15 1 0.000014457 -0.000008888 0.000004727 16 1 0.000013092 0.000002557 0.000009933 17 7 -0.000002971 0.000006376 -0.000001800 18 8 0.000018878 -0.000007629 0.000012656 19 8 -0.000003414 -0.000013440 -0.000008397 20 1 0.000006481 0.000001080 0.000005773 21 1 -0.000006742 -0.000004787 0.000008573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410399 RMS 0.000141229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506487 RMS 0.000077294 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.27D-06 DEPred=-5.15D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 1.8300D+00 6.2921D-02 Trust test= 1.02D+00 RLast= 2.10D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00406 0.00884 0.01314 0.01601 0.01720 Eigenvalues --- 0.01784 0.01822 0.01935 0.02141 0.02223 Eigenvalues --- 0.02394 0.02493 0.02705 0.02734 0.04953 Eigenvalues --- 0.05245 0.11160 0.11283 0.12395 0.13252 Eigenvalues --- 0.14780 0.15745 0.16023 0.16063 0.18263 Eigenvalues --- 0.20611 0.22031 0.22416 0.23522 0.25055 Eigenvalues --- 0.25645 0.28929 0.30032 0.33477 0.34779 Eigenvalues --- 0.35243 0.35597 0.35688 0.35864 0.36166 Eigenvalues --- 0.36225 0.36800 0.37339 0.39936 0.40648 Eigenvalues --- 0.42475 0.43774 0.44889 0.47231 0.47517 Eigenvalues --- 0.49674 0.50650 0.52394 0.54015 0.86714 Eigenvalues --- 0.910251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.03340668D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04447 -0.04447 Iteration 1 RMS(Cart)= 0.00032950 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66020 0.00001 -0.00002 0.00004 0.00002 2.66022 R2 2.62592 -0.00002 0.00002 -0.00004 -0.00002 2.62590 R3 2.05040 0.00000 0.00001 -0.00001 0.00000 2.05041 R4 2.77204 0.00000 -0.00001 0.00002 0.00001 2.77205 R5 2.66391 -0.00002 -0.00001 -0.00003 -0.00004 2.66387 R6 2.59244 -0.00003 -0.00003 -0.00004 -0.00007 2.59237 R7 2.73063 -0.00001 -0.00002 0.00001 -0.00002 2.73062 R8 2.56301 0.00004 0.00003 0.00006 0.00010 2.56311 R9 2.03925 -0.00001 0.00001 -0.00003 -0.00002 2.03923 R10 2.58095 -0.00005 -0.00001 -0.00010 -0.00012 2.58083 R11 2.56343 0.00001 0.00003 -0.00002 0.00000 2.56343 R12 2.03909 -0.00000 0.00000 -0.00000 0.00000 2.03909 R13 2.04193 -0.00001 0.00001 -0.00004 -0.00003 2.04191 R14 2.63316 -0.00002 0.00000 -0.00006 -0.00006 2.63310 R15 2.04664 -0.00001 0.00000 -0.00002 -0.00002 2.04662 R16 2.63641 -0.00002 -0.00000 -0.00004 -0.00004 2.63637 R17 2.77058 -0.00001 0.00000 -0.00003 -0.00002 2.77055 R18 2.62234 0.00002 0.00002 0.00001 0.00003 2.62237 R19 2.04659 -0.00000 0.00000 -0.00002 -0.00001 2.04658 R20 2.05135 0.00000 0.00000 -0.00000 -0.00000 2.05135 R21 2.32826 -0.00002 -0.00000 -0.00002 -0.00002 2.32824 R22 2.32812 0.00002 -0.00000 0.00002 0.00002 2.32814 A1 2.11744 0.00002 -0.00003 0.00014 0.00010 2.11754 A2 2.09049 -0.00001 -0.00003 -0.00001 -0.00003 2.09045 A3 2.07517 -0.00001 0.00006 -0.00014 -0.00007 2.07510 A4 2.10764 0.00002 -0.00003 0.00011 0.00007 2.10772 A5 2.06040 -0.00003 0.00005 -0.00016 -0.00011 2.06030 A6 2.11512 0.00001 -0.00002 0.00006 0.00003 2.11515 A7 2.22227 0.00005 0.00000 0.00023 0.00023 2.22250 A8 2.22944 -0.00004 -0.00004 -0.00019 -0.00023 2.22921 A9 1.83146 -0.00000 0.00004 -0.00004 0.00000 1.83146 A10 1.93907 0.00000 -0.00002 0.00002 0.00000 1.93907 A11 2.32910 -0.00001 -0.00006 0.00001 -0.00006 2.32905 A12 2.01468 0.00000 0.00009 -0.00004 0.00005 2.01473 A13 1.86545 -0.00001 -0.00000 -0.00003 -0.00003 1.86543 A14 1.92806 0.00001 0.00001 0.00003 0.00004 1.92810 A15 2.01932 0.00001 -0.00000 0.00007 0.00006 2.01938 A16 2.33579 -0.00002 -0.00001 -0.00010 -0.00010 2.33569 A17 1.86073 0.00000 -0.00003 0.00001 -0.00002 1.86071 A18 2.22289 -0.00002 -0.00008 -0.00002 -0.00010 2.22279 A19 2.19934 0.00001 0.00011 0.00000 0.00012 2.19945 A20 2.07558 -0.00000 -0.00000 -0.00003 -0.00003 2.07555 A21 2.12176 -0.00000 -0.00003 -0.00003 -0.00006 2.12170 A22 2.08583 0.00001 0.00003 0.00005 0.00009 2.08592 A23 2.11986 -0.00000 0.00002 -0.00004 -0.00002 2.11984 A24 2.08191 0.00000 -0.00001 0.00001 -0.00000 2.08191 A25 2.08141 0.00000 -0.00001 0.00004 0.00003 2.08143 A26 2.07559 0.00001 -0.00001 0.00004 0.00004 2.07563 A27 2.08540 0.00001 0.00001 0.00009 0.00010 2.08550 A28 2.12216 -0.00002 -0.00000 -0.00013 -0.00014 2.12202 A29 2.11745 0.00000 -0.00003 0.00005 0.00002 2.11747 A30 2.09141 -0.00002 -0.00008 -0.00006 -0.00014 2.09128 A31 2.07421 0.00002 0.00011 0.00001 0.00012 2.07433 A32 2.05477 -0.00003 -0.00001 -0.00009 -0.00010 2.05468 A33 2.05507 0.00001 -0.00000 0.00004 0.00004 2.05511 A34 2.17334 0.00002 0.00001 0.00005 0.00005 2.17340 D1 -3.14033 -0.00010 0.00010 -0.00007 0.00003 -3.14030 D2 -0.00575 0.00009 -0.00009 0.00008 -0.00001 -0.00576 D3 0.01616 -0.00011 0.00011 0.00022 0.00034 0.01650 D4 -3.13244 0.00008 -0.00008 0.00038 0.00030 -3.13214 D5 -0.00076 -0.00004 0.00003 0.00005 0.00007 -0.00069 D6 -3.13828 -0.00002 -0.00001 0.00003 0.00002 -3.13826 D7 3.12606 -0.00003 0.00001 -0.00024 -0.00023 3.12583 D8 -0.01146 -0.00002 -0.00002 -0.00027 -0.00029 -0.01174 D9 -2.93215 0.00051 -0.00000 0.00000 -0.00000 -2.93215 D10 0.21508 0.00028 0.00034 0.00007 0.00041 0.21549 D11 0.21668 0.00032 0.00020 -0.00016 0.00003 0.21671 D12 -2.91927 0.00009 0.00053 -0.00009 0.00044 -2.91883 D13 0.01005 -0.00009 0.00010 -0.00007 0.00003 0.01008 D14 -3.11540 -0.00007 0.00004 0.00002 0.00006 -3.11534 D15 -3.13859 0.00010 -0.00009 0.00008 -0.00000 -3.13859 D16 0.01914 0.00011 -0.00015 0.00018 0.00003 0.01917 D17 -3.13800 -0.00010 0.00022 0.00011 0.00034 -3.13766 D18 0.03377 -0.00011 0.00023 0.00040 0.00064 0.03441 D19 -0.00102 0.00008 -0.00005 0.00006 0.00000 -0.00102 D20 -3.11244 0.00008 -0.00004 0.00035 0.00030 -3.11213 D21 3.13534 0.00010 -0.00023 -0.00013 -0.00036 3.13498 D22 0.01578 0.00011 -0.00030 -0.00005 -0.00036 0.01543 D23 -0.00161 -0.00008 0.00005 -0.00007 -0.00002 -0.00163 D24 -3.12117 -0.00007 -0.00003 0.00001 -0.00002 -3.12119 D25 0.00325 -0.00005 0.00004 -0.00002 0.00002 0.00327 D26 3.12058 -0.00005 0.00003 -0.00025 -0.00022 3.12036 D27 -0.00432 -0.00001 -0.00000 -0.00003 -0.00004 -0.00436 D28 3.13277 0.00003 0.00002 -0.00002 0.00000 3.13278 D29 0.00368 0.00006 -0.00003 0.00006 0.00004 0.00372 D30 3.12362 0.00005 0.00004 -0.00001 0.00003 3.12365 D31 -3.13229 0.00002 -0.00006 0.00005 -0.00001 -3.13230 D32 -0.01235 0.00000 0.00002 -0.00003 -0.00002 -0.01237 D33 0.00333 -0.00002 0.00002 -0.00020 -0.00017 0.00316 D34 -3.14100 0.00000 -0.00001 -0.00009 -0.00009 -3.14109 D35 3.14093 -0.00003 0.00005 -0.00017 -0.00012 3.14081 D36 -0.00339 -0.00001 0.00002 -0.00006 -0.00004 -0.00343 D37 0.00083 0.00002 -0.00001 0.00020 0.00019 0.00103 D38 3.13381 0.00003 -0.00003 0.00010 0.00007 3.13387 D39 -3.13803 -0.00000 0.00002 0.00009 0.00012 -3.13791 D40 -0.00505 0.00001 -0.00000 -0.00001 -0.00001 -0.00506 D41 3.14042 -0.00001 -0.00000 -0.00030 -0.00030 3.14012 D42 -0.00074 -0.00001 -0.00000 -0.00030 -0.00030 -0.00104 D43 -0.00385 0.00001 -0.00003 -0.00019 -0.00022 -0.00407 D44 3.13818 0.00001 -0.00003 -0.00020 -0.00023 3.13795 D45 -0.00767 0.00004 -0.00006 -0.00007 -0.00012 -0.00779 D46 3.11794 0.00002 0.00000 -0.00016 -0.00016 3.11778 D47 -3.14045 0.00003 -0.00003 0.00004 0.00001 -3.14045 D48 -0.01485 0.00001 0.00003 -0.00006 -0.00003 -0.01488 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-4.355741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,21) 1.085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4669 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4097 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3719 -DE/DX = 0.0 ! ! R7 R(3,7) 1.445 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3563 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0791 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3658 -DE/DX = -0.0001 ! ! R11 R(6,7) 1.3565 -DE/DX = 0.0 ! ! R12 R(6,9) 1.079 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0805 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3934 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3951 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4661 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3877 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0855 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2321 -DE/DX = 0.0 ! ! R22 R(17,19) 1.232 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.3201 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.776 -DE/DX = 0.0 ! ! A3 A(11,1,21) 118.8984 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7591 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.0524 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.1873 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.3268 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7377 -DE/DX = 0.0 ! ! A9 A(4,3,7) 104.9348 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.1003 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.4477 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.4324 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8826 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4699 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6985 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8309 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.6118 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.3625 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.0127 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.9223 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.5679 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5094 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.4592 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2849 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2558 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.9228 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.4848 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.5905 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.321 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.8291 -DE/DX = 0.0 ! ! A31 A(13,14,15) 118.8436 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7299 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7468 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5233 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -179.9277 -DE/DX = -0.0001 ! ! D2 D(11,1,2,14) -0.3295 -DE/DX = 0.0001 ! ! D3 D(21,1,2,3) 0.9262 -DE/DX = -0.0001 ! ! D4 D(21,1,2,14) -179.4756 -DE/DX = 0.0001 ! ! D5 D(2,1,11,12) -0.0436 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) -179.81 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) 179.1099 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) -0.6566 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -167.9998 -DE/DX = 0.0005 ! ! D10 D(1,2,3,7) 12.3234 -DE/DX = 0.0003 ! ! D11 D(14,2,3,4) 12.4147 -DE/DX = 0.0003 ! ! D12 D(14,2,3,7) -167.2621 -DE/DX = 0.0001 ! ! D13 D(1,2,14,13) 0.5756 -DE/DX = -0.0001 ! ! D14 D(1,2,14,15) -178.4995 -DE/DX = -0.0001 ! ! D15 D(3,2,14,13) -179.828 -DE/DX = 0.0001 ! ! D16 D(3,2,14,15) 1.0969 -DE/DX = 0.0001 ! ! D17 D(2,3,4,5) -179.794 -DE/DX = -0.0001 ! ! D18 D(2,3,4,10) 1.935 -DE/DX = -0.0001 ! ! D19 D(7,3,4,5) -0.0586 -DE/DX = 0.0001 ! ! D20 D(7,3,4,10) -178.3295 -DE/DX = 0.0001 ! ! D21 D(2,3,7,6) 179.6418 -DE/DX = 0.0001 ! ! D22 D(2,3,7,8) 0.9042 -DE/DX = 0.0001 ! ! D23 D(4,3,7,6) -0.0922 -DE/DX = -0.0001 ! ! D24 D(4,3,7,8) -178.8297 -DE/DX = -0.0001 ! ! D25 D(3,4,5,6) 0.1861 -DE/DX = -0.0001 ! ! D26 D(10,4,5,6) 178.7962 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.2476 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.4947 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) 0.2109 -DE/DX = 0.0001 ! ! D30 D(5,6,7,8) 178.9705 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) -179.4672 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.7076 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.1908 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) -179.9658 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.9622 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) -0.1944 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.0477 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.5539 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) -179.7958 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.2896 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.9325 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.0423 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.2206 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.8046 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.4394 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 178.6446 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) -179.9348 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) -0.8508 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03044395 RMS(Int)= 0.01557965 Iteration 2 RMS(Cart)= 0.00159009 RMS(Int)= 0.01556122 Iteration 3 RMS(Cart)= 0.00001512 RMS(Int)= 0.01556122 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.01556122 Iteration 1 RMS(Cart)= 0.01831030 RMS(Int)= 0.00893482 Iteration 2 RMS(Cart)= 0.01051893 RMS(Int)= 0.00996683 Iteration 3 RMS(Cart)= 0.00603992 RMS(Int)= 0.01132150 Iteration 4 RMS(Cart)= 0.00346744 RMS(Int)= 0.01226970 Iteration 5 RMS(Cart)= 0.00199043 RMS(Int)= 0.01285698 Iteration 6 RMS(Cart)= 0.00114252 RMS(Int)= 0.01320619 Iteration 7 RMS(Cart)= 0.00065579 RMS(Int)= 0.01341028 Iteration 8 RMS(Cart)= 0.00037641 RMS(Int)= 0.01352856 Iteration 9 RMS(Cart)= 0.00021605 RMS(Int)= 0.01359682 Iteration 10 RMS(Cart)= 0.00012401 RMS(Int)= 0.01363612 Iteration 11 RMS(Cart)= 0.00007118 RMS(Int)= 0.01365871 Iteration 12 RMS(Cart)= 0.00004085 RMS(Int)= 0.01367170 Iteration 13 RMS(Cart)= 0.00002345 RMS(Int)= 0.01367915 Iteration 14 RMS(Cart)= 0.00001346 RMS(Int)= 0.01368343 Iteration 15 RMS(Cart)= 0.00000772 RMS(Int)= 0.01368589 Iteration 16 RMS(Cart)= 0.00000443 RMS(Int)= 0.01368730 Iteration 17 RMS(Cart)= 0.00000254 RMS(Int)= 0.01368811 Iteration 18 RMS(Cart)= 0.00000146 RMS(Int)= 0.01368857 Iteration 19 RMS(Cart)= 0.00000084 RMS(Int)= 0.01368884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508276 -0.711414 0.712184 2 6 0 0.051637 0.361154 1.432713 3 6 0 1.243945 0.164994 2.264447 4 6 0 1.640749 0.918804 3.341001 5 8 0 2.768657 0.415701 3.901496 6 6 0 3.101090 -0.700868 3.188585 7 6 0 2.200923 -0.915953 2.196624 8 1 0 2.222536 -1.727960 1.483643 9 1 0 3.987301 -1.220293 3.519001 10 1 0 1.232145 1.791680 3.827346 11 6 0 -1.663822 -0.551195 -0.042830 12 6 0 -2.285518 0.695337 -0.066727 13 6 0 -1.774550 1.777049 0.650717 14 6 0 -0.617000 1.601879 1.395806 15 1 0 -0.213893 2.448096 1.943451 16 1 0 -2.285077 2.731401 0.612074 17 7 0 -3.506249 0.873028 -0.859081 18 8 0 -4.034919 1.985923 -0.855467 19 8 0 -3.932711 -0.100717 -1.482019 20 1 0 -2.093626 -1.372627 -0.602960 21 1 0 -0.038709 -1.688918 0.749809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408214 0.000000 3 C 2.499578 1.466921 0.000000 4 C 3.766510 2.545154 1.372826 0.000000 5 O 4.709606 3.671520 2.251117 1.356261 0.000000 6 C 4.377236 3.675613 2.247828 2.186129 1.365826 7 C 3.095991 2.614190 1.445286 2.233769 2.236562 8 H 3.014274 3.013269 2.269486 3.285363 3.277124 9 H 5.324227 4.726840 3.319477 3.180208 2.075541 10 H 4.358759 3.028905 2.255859 1.079538 2.063901 11 C 1.389605 2.439756 3.780418 4.952918 6.011611 12 C 2.396714 2.796836 4.262950 5.203664 6.431926 13 C 2.792789 2.439515 3.783406 4.431532 5.749918 14 C 2.414640 1.409907 2.506450 3.057418 4.375862 15 H 3.403701 2.164875 2.727799 2.780571 4.106114 16 H 3.875567 3.428083 4.665917 5.113185 6.459334 17 N 3.737268 4.262968 5.729057 6.643371 7.889657 18 O 4.708542 4.957377 6.396566 7.138788 8.448842 19 O 4.112691 4.958228 6.395653 7.440726 8.611460 20 H 2.163363 3.428136 4.661081 5.895001 6.865132 21 H 1.085091 2.162710 2.715938 4.041666 4.716339 6 7 8 9 10 6 C 0.000000 7 C 1.356668 0.000000 8 H 2.175684 1.080817 0.000000 9 H 1.079050 2.243312 2.741314 0.000000 10 H 3.180215 3.305913 4.343004 4.093647 0.000000 11 C 5.759238 4.481569 4.338049 6.713384 5.371587 12 C 6.446858 5.277041 5.347762 7.474981 5.360944 13 C 6.029320 5.044450 5.381035 7.100002 4.373945 14 C 4.726615 3.862833 4.377043 5.802775 3.060677 15 H 4.738717 4.148766 4.856650 5.795642 2.463933 16 H 6.886920 5.994847 6.400321 7.962967 4.857149 17 N 7.906812 6.716369 6.713604 8.927648 6.727474 18 O 8.631096 7.524751 7.643304 9.683584 7.050420 19 O 8.464577 7.198506 7.023541 9.433464 7.645015 20 H 6.466231 5.146783 4.807226 7.347887 6.379749 21 H 4.096609 2.776095 2.377659 4.908848 4.816728 11 12 13 14 15 11 C 0.000000 12 C 1.393169 0.000000 13 C 2.431870 1.394960 0.000000 14 C 2.793070 2.396826 1.387719 0.000000 15 H 3.878576 3.377070 2.134740 1.085583 0.000000 16 H 3.404453 2.146236 1.083014 2.161606 2.478433 17 N 2.467634 1.466147 2.468912 3.736778 4.601590 18 O 3.566434 2.312602 2.724241 4.110705 4.758969 19 O 2.724344 2.313007 3.568225 4.708997 5.662146 20 H 1.083156 2.144957 3.404992 3.875974 4.961403 21 H 2.136277 3.376322 3.877614 3.403098 4.309333 16 17 18 19 20 16 H 0.000000 17 N 2.666292 0.000000 18 O 2.402366 1.232088 0.000000 19 O 3.888550 1.232112 2.181073 0.000000 20 H 4.284391 2.665346 3.887446 2.402651 0.000000 21 H 4.960278 4.601731 5.661366 4.760955 2.480465 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7870035 0.3003102 0.2724606 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.1522876598 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.00D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.009387 -0.009303 0.007545 Rot= 0.999999 0.000796 -0.000475 0.000782 Ang= 0.14 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) = -665.581611933 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001677355 0.000259903 -0.001789135 2 6 -0.004283066 -0.000774010 0.004151678 3 6 -0.001144113 -0.002795648 0.003365181 4 6 0.000740438 0.001912465 -0.002266426 5 8 -0.000271346 -0.000578852 -0.000049128 6 6 -0.000692539 -0.000662356 0.000875804 7 6 0.001250660 0.001188449 -0.001713905 8 1 0.000287145 0.000572298 -0.000616866 9 1 0.000065813 0.000049660 -0.000094660 10 1 -0.000040914 0.000076467 -0.000589820 11 6 0.000114150 -0.000131335 -0.000116095 12 6 0.000126398 0.000230805 0.000090276 13 6 -0.000471062 -0.000109903 -0.000050646 14 6 0.001761339 0.000655268 -0.001227453 15 1 0.000637559 0.000066667 -0.000208805 16 1 -0.000017134 -0.000012102 0.000053282 17 7 -0.000176852 0.000022348 -0.000166509 18 8 0.000044959 -0.000123464 -0.000010057 19 8 0.000093358 0.000161766 0.000123960 20 1 -0.000005214 0.000009556 0.000159326 21 1 0.000303066 -0.000017981 0.000079999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004283066 RMS 0.001177373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837016 RMS 0.000522616 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 18 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00892 0.01315 0.01602 0.01720 Eigenvalues --- 0.01784 0.01823 0.01936 0.02140 0.02224 Eigenvalues --- 0.02397 0.02495 0.02705 0.02735 0.04953 Eigenvalues --- 0.05244 0.11161 0.11285 0.12395 0.13244 Eigenvalues --- 0.14780 0.15745 0.16023 0.16061 0.18221 Eigenvalues --- 0.20597 0.22024 0.22416 0.23512 0.25041 Eigenvalues --- 0.25611 0.28922 0.30024 0.33474 0.34777 Eigenvalues --- 0.35242 0.35597 0.35687 0.35864 0.36166 Eigenvalues --- 0.36225 0.36799 0.37338 0.39935 0.40650 Eigenvalues --- 0.42469 0.43766 0.44887 0.47232 0.47514 Eigenvalues --- 0.49670 0.50648 0.52394 0.54013 0.86714 Eigenvalues --- 0.910251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.01250595D-04 EMin= 4.06159168D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05432022 RMS(Int)= 0.00111336 Iteration 2 RMS(Cart)= 0.00191374 RMS(Int)= 0.00016064 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00016064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016064 Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000933 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00001012 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.00001060 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66114 -0.00042 0.00000 -0.00104 -0.00098 2.66016 R2 2.62597 -0.00004 0.00000 -0.00018 -0.00017 2.62580 R3 2.05053 0.00015 0.00000 0.00050 0.00050 2.05103 R4 2.77208 -0.00043 0.00000 -0.00039 -0.00039 2.77169 R5 2.66434 -0.00057 0.00000 -0.00196 -0.00190 2.66243 R6 2.59427 -0.00133 0.00000 -0.00344 -0.00337 2.59090 R7 2.73120 -0.00039 0.00000 -0.00215 -0.00208 2.72911 R8 2.56296 0.00019 0.00000 0.00158 0.00156 2.56452 R9 2.04003 -0.00019 0.00000 -0.00066 -0.00066 2.03937 R10 2.58104 0.00010 0.00000 -0.00071 -0.00080 2.58024 R11 2.56373 -0.00009 0.00000 0.00058 0.00055 2.56428 R12 2.03911 0.00000 0.00000 0.00001 0.00001 2.03912 R13 2.04245 -0.00002 0.00000 -0.00017 -0.00017 2.04228 R14 2.63271 0.00044 0.00000 0.00094 0.00089 2.63360 R15 2.04687 -0.00009 0.00000 -0.00034 -0.00034 2.04653 R16 2.63609 0.00008 0.00000 -0.00021 -0.00027 2.63582 R17 2.77062 0.00007 0.00000 0.00077 0.00077 2.77139 R18 2.62241 0.00024 0.00000 0.00114 0.00113 2.62354 R19 2.04660 -0.00000 0.00000 -0.00008 -0.00008 2.04652 R20 2.05146 0.00018 0.00000 0.00031 0.00031 2.05176 R21 2.32831 -0.00013 0.00000 -0.00034 -0.00034 2.32797 R22 2.32835 -0.00022 0.00000 -0.00033 -0.00033 2.32802 A1 2.11861 -0.00047 0.00000 -0.00274 -0.00268 2.11593 A2 2.09016 -0.00003 0.00000 -0.00179 -0.00186 2.08830 A3 2.07437 0.00050 0.00000 0.00440 0.00433 2.07870 A4 2.10765 -0.00020 0.00000 0.00035 -0.00037 2.10727 A5 2.05816 0.00095 0.00000 0.00550 0.00499 2.06315 A6 2.11528 -0.00066 0.00000 -0.00181 -0.00253 2.11275 A7 2.22199 -0.00080 0.00000 -0.00064 -0.00135 2.22064 A8 2.22886 0.00004 0.00000 0.00053 -0.00018 2.22868 A9 1.82977 0.00086 0.00000 0.00447 0.00404 1.83381 A10 1.93989 -0.00044 0.00000 -0.00245 -0.00241 1.93748 A11 2.32934 -0.00022 0.00000 -0.00293 -0.00303 2.32631 A12 2.01366 0.00064 0.00000 0.00495 0.00485 2.01851 A13 1.86498 0.00017 0.00000 0.00074 0.00065 1.86563 A14 1.92811 -0.00020 0.00000 0.00044 0.00033 1.92844 A15 2.01927 0.00013 0.00000 0.00017 0.00015 2.01942 A16 2.33576 0.00008 0.00000 -0.00045 -0.00047 2.33530 A17 1.86132 -0.00033 0.00000 -0.00199 -0.00193 1.85939 A18 2.22194 -0.00007 0.00000 -0.00319 -0.00325 2.21869 A19 2.19960 0.00041 0.00000 0.00492 0.00486 2.20446 A20 2.07552 -0.00007 0.00000 -0.00045 -0.00047 2.07505 A21 2.12175 -0.00001 0.00000 0.00012 0.00012 2.12188 A22 2.08588 0.00008 0.00000 0.00034 0.00035 2.08623 A23 2.11946 0.00017 0.00000 0.00186 0.00176 2.12122 A24 2.08204 -0.00007 0.00000 -0.00097 -0.00093 2.08111 A25 2.08169 -0.00010 0.00000 -0.00087 -0.00083 2.08085 A26 2.07579 -0.00018 0.00000 -0.00065 -0.00071 2.07508 A27 2.08553 0.00011 0.00000 0.00054 0.00054 2.08607 A28 2.12187 0.00008 0.00000 0.00008 0.00008 2.12194 A29 2.11849 -0.00038 0.00000 -0.00268 -0.00262 2.11587 A30 2.09055 -0.00019 0.00000 -0.00316 -0.00320 2.08735 A31 2.07396 0.00057 0.00000 0.00575 0.00571 2.07967 A32 2.05460 0.00004 0.00000 -0.00006 -0.00006 2.05453 A33 2.05515 -0.00005 0.00000 -0.00006 -0.00006 2.05509 A34 2.17344 0.00001 0.00000 0.00012 0.00012 2.17356 D1 3.10232 0.00074 0.00000 0.03314 0.03324 3.13556 D2 0.02935 -0.00085 0.00000 -0.03291 -0.03299 -0.00363 D3 -0.02899 0.00089 0.00000 0.04730 0.04736 0.01837 D4 -3.10196 -0.00071 0.00000 -0.01875 -0.01887 -3.12082 D5 -0.01598 0.00036 0.00000 0.01237 0.01235 -0.00363 D6 3.13502 0.00030 0.00000 0.01137 0.01136 -3.13680 D7 3.11542 0.00021 0.00000 -0.00170 -0.00173 3.11369 D8 -0.01676 0.00015 0.00000 -0.00269 -0.00272 -0.01948 D9 -2.72272 -0.00156 0.00000 0.00000 0.00001 -2.72271 D10 0.33008 0.00013 0.00000 0.07534 0.07532 0.40541 D11 0.34798 0.00015 0.00000 0.06852 0.06843 0.41641 D12 -2.88240 0.00184 0.00000 0.14386 0.14374 -2.73866 D13 -0.02506 0.00090 0.00000 0.03612 0.03618 0.01112 D14 3.13756 0.00092 0.00000 0.04139 0.04145 -3.10418 D15 -3.09771 -0.00072 0.00000 -0.03033 -0.03036 -3.12807 D16 0.06491 -0.00070 0.00000 -0.02505 -0.02508 0.03982 D17 3.10122 0.00005 0.00000 0.03175 0.03177 3.13299 D18 -0.01186 0.00055 0.00000 0.05191 0.05192 0.04005 D19 0.03227 -0.00132 0.00000 -0.02978 -0.02983 0.00244 D20 -3.08082 -0.00082 0.00000 -0.00962 -0.00968 -3.09050 D21 -3.10380 0.00005 0.00000 -0.03316 -0.03322 -3.13702 D22 0.06440 -0.00027 0.00000 -0.02274 -0.02283 0.04157 D23 -0.03523 0.00138 0.00000 0.02863 0.02869 -0.00654 D24 3.13297 0.00106 0.00000 0.03905 0.03909 -3.11113 D25 -0.01696 0.00075 0.00000 0.01955 0.01954 0.00258 D26 3.10173 0.00034 0.00000 0.00323 0.00316 3.10489 D27 -0.00705 0.00020 0.00000 0.00005 0.00004 -0.00700 D28 -3.13995 -0.00042 0.00000 -0.01629 -0.01631 3.12693 D29 0.02659 -0.00101 0.00000 -0.01817 -0.01815 0.00844 D30 -3.14117 -0.00070 0.00000 -0.02857 -0.02859 3.11342 D31 -3.12586 -0.00024 0.00000 0.00225 0.00227 -3.12359 D32 -0.01043 0.00008 0.00000 -0.00815 -0.00817 -0.01861 D33 -0.00255 0.00015 0.00000 0.00635 0.00633 0.00378 D34 -3.14006 -0.00002 0.00000 -0.00045 -0.00045 -3.14051 D35 3.12982 0.00020 0.00000 0.00732 0.00730 3.13713 D36 -0.00769 0.00003 0.00000 0.00053 0.00052 -0.00717 D37 0.00670 -0.00011 0.00000 -0.00324 -0.00323 0.00348 D38 -3.13830 -0.00030 0.00000 -0.01385 -0.01383 3.13106 D39 -3.13897 0.00006 0.00000 0.00356 0.00355 -3.13542 D40 -0.00079 -0.00013 0.00000 -0.00706 -0.00705 -0.00784 D41 3.13682 0.00009 0.00000 0.00127 0.00126 3.13808 D42 -0.00434 0.00009 0.00000 0.00156 0.00155 -0.00279 D43 -0.00078 -0.00008 0.00000 -0.00538 -0.00537 -0.00615 D44 3.14125 -0.00008 0.00000 -0.00509 -0.00508 3.13617 D45 0.00755 -0.00044 0.00000 -0.01864 -0.01860 -0.01106 D46 3.12831 -0.00047 0.00000 -0.02398 -0.02395 3.10435 D47 -3.13056 -0.00024 0.00000 -0.00780 -0.00777 -3.13834 D48 -0.00980 -0.00027 0.00000 -0.01313 -0.01312 -0.02293 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.150347 0.001800 NO RMS Displacement 0.054432 0.001200 NO Predicted change in Energy=-4.220629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548036 -0.736374 0.760799 2 6 0 0.011548 0.334005 1.483819 3 6 0 1.210722 0.138084 2.305315 4 6 0 1.609903 0.886778 3.382291 5 8 0 2.766527 0.407648 3.906062 6 6 0 3.126606 -0.671810 3.151449 7 6 0 2.216854 -0.888849 2.168298 8 1 0 2.263742 -1.659202 1.411773 9 1 0 4.045555 -1.158587 3.439441 10 1 0 1.176748 1.729353 3.899103 11 6 0 -1.687871 -0.564027 -0.014972 12 6 0 -2.282480 0.695299 -0.067591 13 6 0 -1.757268 1.779995 0.634622 14 6 0 -0.612928 1.594055 1.398388 15 1 0 -0.180461 2.443237 1.918681 16 1 0 -2.240141 2.746675 0.562584 17 7 0 -3.486587 0.885432 -0.882917 18 8 0 -3.991210 2.009002 -0.906240 19 8 0 -3.923773 -0.089402 -1.496299 20 1 0 -2.125520 -1.384598 -0.569916 21 1 0 -0.097300 -1.721613 0.825122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407695 0.000000 3 C 2.498687 1.466717 0.000000 4 C 3.763448 2.542536 1.371045 0.000000 5 O 4.710392 3.669141 2.248463 1.357085 0.000000 6 C 4.384332 3.673722 2.245547 2.186978 1.365404 7 C 3.106271 2.612902 1.444184 2.234953 2.236709 8 H 3.030095 3.008395 2.266607 3.285187 3.278130 9 H 5.334273 4.724987 3.317209 3.181066 2.075269 10 H 4.347832 3.022959 2.252432 1.079190 2.067450 11 C 1.389513 2.437388 3.778695 4.951923 6.013345 12 C 2.396709 2.792843 4.259534 5.204709 6.431573 13 C 2.794687 2.437362 3.781012 4.436819 5.748946 14 C 2.416947 1.408899 2.503611 3.062204 4.372266 15 H 3.403782 2.162136 2.720038 2.787494 4.096101 16 H 3.877388 3.426333 4.663723 5.121797 6.458840 17 N 3.737263 4.259397 5.726086 6.645766 7.890756 18 O 4.708668 4.953793 6.393318 7.143063 8.449236 19 O 4.112014 4.954506 6.392734 7.441447 8.613517 20 H 2.163204 3.426147 4.660045 5.893426 6.868671 21 H 1.085356 2.161318 2.712999 4.032041 4.714599 6 7 8 9 10 6 C 0.000000 7 C 1.356959 0.000000 8 H 2.178519 1.080728 0.000000 9 H 1.079055 2.243370 2.745344 0.000000 10 H 3.182218 3.306431 4.341735 4.096527 0.000000 11 C 5.763421 4.485427 4.341688 6.720019 5.365223 12 C 6.441227 5.268086 5.329196 7.468614 5.363785 13 C 6.016476 5.026782 5.347949 7.083434 4.389516 14 C 4.710783 3.842557 4.342705 5.783114 3.078120 15 H 4.707433 4.112447 4.802196 5.757174 2.504739 16 H 6.869515 5.971613 6.357502 7.939607 4.882872 17 N 7.901609 6.707252 6.693807 8.921545 6.732504 18 O 8.620608 7.509353 7.612708 9.669961 7.062387 19 O 8.464549 7.195532 7.014734 9.434769 7.644184 20 H 6.476221 5.157499 4.823704 7.362621 6.369756 21 H 4.111866 2.802307 2.433633 4.931015 4.793926 11 12 13 14 15 11 C 0.000000 12 C 1.393639 0.000000 13 C 2.433357 1.394817 0.000000 14 C 2.794710 2.396719 1.388318 0.000000 15 H 3.880069 3.379209 2.138930 1.085745 0.000000 16 H 3.405777 2.146406 1.082971 2.162157 2.484624 17 N 2.467719 1.466554 2.468544 3.736899 4.605017 18 O 3.566539 2.312770 2.723453 4.110508 4.763460 19 O 2.723757 2.313181 3.567802 4.709027 5.664692 20 H 1.082976 2.145446 3.406049 3.877439 4.962731 21 H 2.139085 3.378375 3.879826 3.404139 4.306828 16 17 18 19 20 16 H 0.000000 17 N 2.665957 0.000000 18 O 2.401634 1.231908 0.000000 19 O 3.888052 1.231938 2.180830 0.000000 20 H 4.285220 2.665241 3.887214 2.401964 0.000000 21 H 4.962489 4.604493 5.663713 4.763928 2.484630 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7902528 0.3002310 0.2729160 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3013247711 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.002928 -0.010853 0.006864 Rot= 0.999996 0.001188 0.001581 0.001826 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.582006404 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022226 -0.000127586 0.000299674 2 6 -0.000335262 0.000065547 -0.000063384 3 6 0.000131325 -0.000133486 0.000024875 4 6 -0.000129524 -0.000139959 0.000081718 5 8 -0.000065644 0.000093753 0.000064574 6 6 0.000097501 -0.000097285 -0.000020452 7 6 0.000097778 0.000115715 -0.000190018 8 1 -0.000107714 -0.000110087 -0.000001386 9 1 0.000013569 -0.000001236 0.000032606 10 1 0.000002895 0.000157089 -0.000084801 11 6 0.000035995 -0.000082341 0.000010316 12 6 0.000038380 0.000050905 0.000080387 13 6 0.000010691 0.000102507 -0.000100811 14 6 0.000271960 0.000074233 -0.000068244 15 1 -0.000074769 -0.000038367 0.000136426 16 1 -0.000061386 -0.000001856 -0.000030085 17 7 -0.000095610 -0.000006201 -0.000032332 18 8 -0.000034495 0.000013608 -0.000030083 19 8 0.000033439 0.000047479 0.000028420 20 1 -0.000039577 0.000006396 -0.000040112 21 1 0.000232672 0.000011170 -0.000097288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335262 RMS 0.000105121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214489 RMS 0.000068505 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 18 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-04 DEPred=-4.22D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.8300D+00 6.9084D-01 Trust test= 9.35D-01 RLast= 2.30D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00948 0.01332 0.01616 0.01726 Eigenvalues --- 0.01785 0.01820 0.01964 0.02114 0.02231 Eigenvalues --- 0.02387 0.02488 0.02706 0.02734 0.04917 Eigenvalues --- 0.05239 0.11158 0.11268 0.12393 0.13253 Eigenvalues --- 0.14745 0.15739 0.16021 0.16057 0.18228 Eigenvalues --- 0.20539 0.22026 0.22416 0.23527 0.25053 Eigenvalues --- 0.25652 0.28929 0.30031 0.33475 0.34779 Eigenvalues --- 0.35244 0.35598 0.35686 0.35866 0.36166 Eigenvalues --- 0.36225 0.36803 0.37339 0.39933 0.40635 Eigenvalues --- 0.42478 0.43758 0.44803 0.47231 0.47517 Eigenvalues --- 0.49679 0.50634 0.52393 0.54021 0.86713 Eigenvalues --- 0.910251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.05297472D-06 EMin= 4.06271387D-03 Quartic linear search produced a step of -0.01632. Iteration 1 RMS(Cart)= 0.00230611 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66016 -0.00013 0.00002 -0.00020 -0.00018 2.65997 R2 2.62580 0.00008 0.00000 0.00013 0.00013 2.62593 R3 2.05103 0.00008 -0.00001 0.00017 0.00017 2.05119 R4 2.77169 -0.00000 0.00001 0.00028 0.00028 2.77198 R5 2.66243 0.00000 0.00003 -0.00011 -0.00008 2.66236 R6 2.59090 -0.00007 0.00005 -0.00020 -0.00015 2.59075 R7 2.72911 0.00001 0.00003 -0.00007 -0.00004 2.72907 R8 2.56452 -0.00000 -0.00003 0.00007 0.00004 2.56456 R9 2.03937 0.00008 0.00001 0.00016 0.00017 2.03954 R10 2.58024 0.00016 0.00001 0.00025 0.00027 2.58051 R11 2.56428 0.00011 -0.00001 0.00027 0.00026 2.56455 R12 2.03912 0.00002 -0.00000 0.00006 0.00006 2.03918 R13 2.04228 0.00007 0.00000 0.00016 0.00016 2.04244 R14 2.63360 0.00018 -0.00001 0.00042 0.00040 2.63400 R15 2.04653 0.00003 0.00001 0.00009 0.00010 2.04662 R16 2.63582 0.00003 0.00000 0.00001 0.00001 2.63583 R17 2.77139 0.00011 -0.00001 0.00040 0.00039 2.77178 R18 2.62354 0.00010 -0.00002 0.00026 0.00024 2.62378 R19 2.04652 0.00003 0.00000 0.00007 0.00008 2.04659 R20 2.05176 0.00001 -0.00000 0.00001 0.00000 2.05176 R21 2.32797 0.00003 0.00001 -0.00000 0.00000 2.32797 R22 2.32802 -0.00006 0.00001 -0.00009 -0.00009 2.32794 A1 2.11593 -0.00012 0.00004 -0.00064 -0.00060 2.11533 A2 2.08830 -0.00005 0.00003 -0.00039 -0.00036 2.08794 A3 2.07870 0.00017 -0.00007 0.00113 0.00106 2.07976 A4 2.10727 -0.00020 0.00001 -0.00088 -0.00086 2.10641 A5 2.06315 0.00021 -0.00008 0.00095 0.00088 2.06403 A6 2.11275 -0.00001 0.00004 -0.00007 -0.00001 2.11274 A7 2.22064 -0.00016 0.00002 -0.00093 -0.00090 2.21974 A8 2.22868 0.00005 0.00000 0.00060 0.00061 2.22929 A9 1.83381 0.00011 -0.00007 0.00033 0.00027 1.83408 A10 1.93748 -0.00003 0.00004 -0.00011 -0.00007 1.93741 A11 2.32631 -0.00004 0.00005 -0.00022 -0.00018 2.32613 A12 2.01851 0.00007 -0.00008 0.00057 0.00049 2.01899 A13 1.86563 0.00001 -0.00001 0.00001 0.00000 1.86563 A14 1.92844 -0.00004 -0.00001 -0.00002 -0.00003 1.92841 A15 2.01942 -0.00001 -0.00000 -0.00025 -0.00026 2.01916 A16 2.33530 0.00004 0.00001 0.00028 0.00029 2.33559 A17 1.85939 -0.00006 0.00003 -0.00020 -0.00017 1.85922 A18 2.21869 -0.00002 0.00005 -0.00039 -0.00034 2.21834 A19 2.20446 0.00009 -0.00008 0.00075 0.00067 2.20513 A20 2.07505 -0.00002 0.00001 -0.00006 -0.00005 2.07500 A21 2.12188 0.00005 -0.00000 0.00042 0.00042 2.12229 A22 2.08623 -0.00004 -0.00001 -0.00036 -0.00036 2.08586 A23 2.12122 0.00006 -0.00003 0.00042 0.00040 2.12162 A24 2.08111 -0.00002 0.00002 -0.00014 -0.00013 2.08098 A25 2.08085 -0.00004 0.00001 -0.00028 -0.00027 2.08059 A26 2.07508 -0.00007 0.00001 -0.00032 -0.00031 2.07477 A27 2.08607 -0.00003 -0.00001 -0.00029 -0.00030 2.08577 A28 2.12194 0.00010 -0.00000 0.00063 0.00062 2.12257 A29 2.11587 -0.00007 0.00004 -0.00035 -0.00031 2.11556 A30 2.08735 0.00002 0.00005 -0.00000 0.00005 2.08740 A31 2.07967 0.00005 -0.00009 0.00043 0.00034 2.08001 A32 2.05453 0.00007 0.00000 0.00023 0.00023 2.05477 A33 2.05509 -0.00004 0.00000 -0.00017 -0.00017 2.05492 A34 2.17356 -0.00002 -0.00000 -0.00006 -0.00006 2.17350 D1 3.13556 0.00002 -0.00054 0.00061 0.00006 3.13562 D2 -0.00363 -0.00001 0.00054 -0.00038 0.00016 -0.00347 D3 0.01837 -0.00009 -0.00077 -0.00442 -0.00519 0.01318 D4 -3.12082 -0.00012 0.00031 -0.00541 -0.00509 -3.12592 D5 -0.00363 0.00000 -0.00020 0.00003 -0.00018 -0.00381 D6 -3.13680 -0.00002 -0.00019 -0.00073 -0.00091 -3.13771 D7 3.11369 0.00010 0.00003 0.00500 0.00504 3.11872 D8 -0.01948 0.00008 0.00004 0.00425 0.00430 -0.01518 D9 -2.72271 -0.00007 -0.00000 0.00000 -0.00000 -2.72271 D10 0.40541 -0.00005 -0.00123 -0.00033 -0.00156 0.40385 D11 0.41641 -0.00004 -0.00112 0.00101 -0.00010 0.41631 D12 -2.73866 -0.00002 -0.00235 0.00068 -0.00166 -2.74032 D13 0.01112 0.00000 -0.00059 0.00004 -0.00055 0.01057 D14 -3.10418 -0.00006 -0.00068 -0.00331 -0.00398 -3.10816 D15 -3.12807 -0.00002 0.00050 -0.00094 -0.00045 -3.12852 D16 0.03982 -0.00009 0.00041 -0.00429 -0.00388 0.03594 D17 3.13299 0.00000 -0.00052 -0.00043 -0.00095 3.13204 D18 0.04005 -0.00008 -0.00085 -0.00719 -0.00803 0.03202 D19 0.00244 -0.00001 0.00049 -0.00016 0.00032 0.00276 D20 -3.09050 -0.00009 0.00016 -0.00692 -0.00676 -3.09726 D21 -3.13702 0.00001 0.00054 0.00097 0.00151 -3.13551 D22 0.04157 -0.00006 0.00037 -0.00353 -0.00316 0.03841 D23 -0.00654 0.00002 -0.00047 0.00069 0.00022 -0.00633 D24 -3.11113 -0.00005 -0.00064 -0.00382 -0.00445 -3.11558 D25 0.00258 -0.00000 -0.00032 -0.00042 -0.00074 0.00184 D26 3.10489 0.00006 -0.00005 0.00502 0.00497 3.10986 D27 -0.00700 0.00001 -0.00000 0.00088 0.00088 -0.00612 D28 3.12693 0.00003 0.00027 0.00131 0.00157 3.12851 D29 0.00844 -0.00002 0.00030 -0.00098 -0.00068 0.00776 D30 3.11342 0.00005 0.00047 0.00345 0.00391 3.11734 D31 -3.12359 -0.00003 -0.00004 -0.00150 -0.00154 -3.12513 D32 -0.01861 0.00003 0.00013 0.00292 0.00305 -0.01556 D33 0.00378 0.00002 -0.00010 0.00068 0.00058 0.00436 D34 -3.14051 0.00001 0.00001 0.00030 0.00031 -3.14021 D35 3.13713 0.00004 -0.00012 0.00142 0.00131 3.13843 D36 -0.00717 0.00003 -0.00001 0.00104 0.00103 -0.00613 D37 0.00348 -0.00002 0.00005 -0.00101 -0.00095 0.00252 D38 3.13106 0.00002 0.00023 0.00023 0.00046 3.13151 D39 -3.13542 -0.00001 -0.00006 -0.00063 -0.00068 -3.13610 D40 -0.00784 0.00002 0.00012 0.00061 0.00073 -0.00711 D41 3.13808 0.00001 -0.00002 0.00101 0.00099 3.13907 D42 -0.00279 -0.00000 -0.00003 0.00089 0.00087 -0.00192 D43 -0.00615 0.00000 0.00009 0.00064 0.00073 -0.00542 D44 3.13617 -0.00001 0.00008 0.00052 0.00060 3.13677 D45 -0.01106 0.00001 0.00030 0.00064 0.00094 -0.01011 D46 3.10435 0.00008 0.00039 0.00397 0.00436 3.10871 D47 -3.13834 -0.00002 0.00013 -0.00062 -0.00049 -3.13883 D48 -0.02293 0.00004 0.00021 0.00271 0.00292 -0.02000 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.009525 0.001800 NO RMS Displacement 0.002306 0.001200 NO Predicted change in Energy=-3.636602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547139 -0.736331 0.760281 2 6 0 0.011708 0.334395 1.483168 3 6 0 1.211289 0.138133 2.304256 4 6 0 1.609761 0.887007 3.381270 5 8 0 2.765961 0.407783 3.905949 6 6 0 3.125904 -0.672591 3.152327 7 6 0 2.216940 -0.889367 2.168198 8 1 0 2.261586 -1.662153 1.413901 9 1 0 4.043784 -1.160292 3.442280 10 1 0 1.178869 1.733302 3.894062 11 6 0 -1.687247 -0.564012 -0.015217 12 6 0 -2.282340 0.695353 -0.067114 13 6 0 -1.757318 1.780359 0.634771 14 6 0 -0.612918 1.594389 1.398668 15 1 0 -0.182428 2.442550 1.922255 16 1 0 -2.241298 2.746565 0.563187 17 7 0 -3.487067 0.885264 -0.881947 18 8 0 -3.991729 2.008808 -0.905752 19 8 0 -3.924520 -0.089880 -1.494551 20 1 0 -2.124683 -1.384088 -0.571160 21 1 0 -0.092481 -1.720094 0.820983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407597 0.000000 3 C 2.498122 1.466867 0.000000 4 C 3.762583 2.542036 1.370968 0.000000 5 O 4.709655 3.668946 2.248363 1.357108 0.000000 6 C 4.383742 3.674007 2.245495 2.187110 1.365545 7 C 3.105766 2.613410 1.444162 2.235110 2.236918 8 H 3.028746 3.008813 2.266470 3.285367 3.278617 9 H 5.333801 4.725447 3.317233 3.181135 2.075254 10 H 4.347273 3.021857 2.252354 1.079277 2.067850 11 C 1.389582 2.436953 3.778158 4.950944 6.012569 12 C 2.396919 2.792189 4.259029 5.203512 6.430650 13 C 2.795356 2.437220 3.781099 4.436052 5.748445 14 C 2.417461 1.408858 2.503697 3.061275 4.371649 15 H 3.404186 2.162130 2.720056 2.785746 4.094913 16 H 3.878090 3.426509 4.664289 5.121543 6.458839 17 N 3.737600 4.258949 5.725787 6.644748 7.890012 18 O 4.709210 4.953595 6.393354 7.142387 8.448794 19 O 4.112039 4.953858 6.392140 7.440175 8.612526 20 H 2.163554 3.426019 4.659815 5.892847 6.868311 21 H 1.085444 2.161080 2.711627 4.031088 4.713338 6 7 8 9 10 6 C 0.000000 7 C 1.357099 0.000000 8 H 2.179083 1.080812 0.000000 9 H 1.079087 2.243667 2.746346 0.000000 10 H 3.182678 3.306750 4.341958 4.096918 0.000000 11 C 5.762946 4.485068 4.340689 6.719714 5.364209 12 C 6.440898 5.267967 5.329024 7.468541 5.361737 13 C 6.016719 5.027282 5.348787 7.083948 4.387070 14 C 4.710977 3.843087 4.343739 5.783553 3.075190 15 H 4.707678 4.113287 4.804187 5.757761 2.498836 16 H 6.870307 5.972600 6.358968 7.940715 4.880469 17 N 7.901497 6.707339 6.693823 8.921712 6.730557 18 O 8.620824 7.509738 7.613193 9.670473 7.060397 19 O 8.464130 7.195307 7.014203 9.434614 7.642364 20 H 6.476051 5.157375 4.822566 7.362592 6.369441 21 H 4.109796 2.799735 2.428279 4.928819 4.794381 11 12 13 14 15 11 C 0.000000 12 C 1.393853 0.000000 13 C 2.433818 1.394823 0.000000 14 C 2.794986 2.396613 1.388443 0.000000 15 H 3.880425 3.379337 2.139250 1.085746 0.000000 16 H 3.406088 2.146261 1.083011 2.162674 2.485647 17 N 2.467989 1.466760 2.468534 3.736950 4.605359 18 O 3.566944 2.313113 2.723600 4.110774 4.764088 19 O 2.723714 2.313206 3.567712 4.708947 5.664894 20 H 1.083026 2.145458 3.406311 3.877754 4.963127 21 H 2.139869 3.379139 3.880661 3.404463 4.306796 16 17 18 19 20 16 H 0.000000 17 N 2.665482 0.000000 18 O 2.401265 1.231910 0.000000 19 O 3.887536 1.231891 2.180755 0.000000 20 H 4.285164 2.665077 3.887102 2.401466 0.000000 21 H 4.963357 4.605549 5.664845 4.764853 2.486123 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7896999 0.3002763 0.2729385 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3040286959 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000396 -0.000217 0.000153 Rot= 1.000000 0.000029 -0.000055 0.000010 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) = -665.582009851 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052138 0.000056659 -0.000079035 2 6 -0.000087918 -0.000013242 0.000040631 3 6 -0.000026850 -0.000036224 0.000081173 4 6 0.000093399 0.000024493 -0.000065291 5 8 -0.000057249 0.000058783 0.000014827 6 6 0.000016686 -0.000058622 -0.000053812 7 6 -0.000011582 -0.000000208 0.000025983 8 1 0.000014883 -0.000006227 0.000001790 9 1 -0.000004636 0.000004235 -0.000001925 10 1 -0.000008836 -0.000005197 0.000017224 11 6 -0.000014510 -0.000012910 -0.000007261 12 6 0.000032044 -0.000014685 0.000020239 13 6 0.000017095 -0.000000667 0.000022315 14 6 0.000025382 0.000001086 0.000017462 15 1 -0.000006728 0.000002064 -0.000019980 16 1 -0.000009804 -0.000007889 -0.000007697 17 7 -0.000010642 -0.000022310 -0.000022837 18 8 0.000004183 0.000005950 0.000007096 19 8 -0.000002847 0.000002545 0.000000595 20 1 -0.000014740 0.000013094 -0.000001938 21 1 0.000000533 0.000009273 0.000010440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093399 RMS 0.000032207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068083 RMS 0.000016162 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 18 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.45D-06 DEPred=-3.64D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.8300D+00 5.8315D-02 Trust test= 9.48D-01 RLast= 1.94D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00406 0.00950 0.01394 0.01611 0.01724 Eigenvalues --- 0.01785 0.01817 0.01973 0.02125 0.02247 Eigenvalues --- 0.02367 0.02509 0.02707 0.02734 0.04925 Eigenvalues --- 0.05244 0.11151 0.11251 0.12328 0.13110 Eigenvalues --- 0.14801 0.15746 0.16008 0.16058 0.18350 Eigenvalues --- 0.20420 0.22145 0.22417 0.23486 0.25100 Eigenvalues --- 0.25642 0.28929 0.30030 0.33492 0.34778 Eigenvalues --- 0.35241 0.35597 0.35695 0.35861 0.36166 Eigenvalues --- 0.36230 0.36829 0.37338 0.39903 0.40694 Eigenvalues --- 0.42481 0.43596 0.44746 0.47239 0.47569 Eigenvalues --- 0.49620 0.50645 0.52420 0.54062 0.86714 Eigenvalues --- 0.910181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.91606822D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94321 0.05679 Iteration 1 RMS(Cart)= 0.00022899 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65997 -0.00001 0.00001 -0.00003 -0.00002 2.65995 R2 2.62593 -0.00000 -0.00001 -0.00001 -0.00002 2.62591 R3 2.05119 -0.00001 -0.00001 -0.00001 -0.00002 2.05117 R4 2.77198 0.00003 -0.00002 0.00010 0.00008 2.77206 R5 2.66236 -0.00001 0.00000 -0.00006 -0.00005 2.66230 R6 2.59075 -0.00001 0.00001 -0.00005 -0.00004 2.59071 R7 2.72907 0.00001 0.00000 0.00003 0.00004 2.72911 R8 2.56456 -0.00004 -0.00000 -0.00009 -0.00009 2.56447 R9 2.03954 0.00001 -0.00001 0.00004 0.00003 2.03957 R10 2.58051 0.00005 -0.00002 0.00016 0.00014 2.58065 R11 2.56455 -0.00003 -0.00001 -0.00004 -0.00005 2.56449 R12 2.03918 -0.00001 -0.00000 -0.00001 -0.00002 2.03916 R13 2.04244 0.00000 -0.00001 0.00002 0.00001 2.04245 R14 2.63400 -0.00004 -0.00002 -0.00004 -0.00007 2.63394 R15 2.04662 -0.00000 -0.00001 -0.00000 -0.00001 2.04662 R16 2.63583 0.00001 -0.00000 0.00000 0.00000 2.63584 R17 2.77178 0.00001 -0.00002 0.00010 0.00007 2.77185 R18 2.62378 -0.00001 -0.00001 0.00001 0.00000 2.62378 R19 2.04659 -0.00000 -0.00000 -0.00000 -0.00001 2.04659 R20 2.05176 -0.00001 -0.00000 -0.00002 -0.00002 2.05174 R21 2.32797 0.00000 -0.00000 0.00000 -0.00000 2.32797 R22 2.32794 -0.00000 0.00001 -0.00001 -0.00001 2.32793 A1 2.11533 0.00002 0.00003 0.00005 0.00008 2.11541 A2 2.08794 -0.00002 0.00002 -0.00015 -0.00013 2.08781 A3 2.07976 0.00000 -0.00006 0.00011 0.00005 2.07981 A4 2.10641 -0.00001 0.00005 -0.00011 -0.00006 2.10636 A5 2.06403 0.00000 -0.00005 0.00008 0.00003 2.06406 A6 2.11274 0.00001 0.00000 0.00003 0.00003 2.11277 A7 2.21974 0.00002 0.00005 0.00007 0.00012 2.21986 A8 2.22929 -0.00002 -0.00003 -0.00007 -0.00010 2.22919 A9 1.83408 0.00000 -0.00002 -0.00001 -0.00002 1.83406 A10 1.93741 0.00001 0.00000 0.00004 0.00005 1.93745 A11 2.32613 -0.00000 0.00001 -0.00002 -0.00001 2.32612 A12 2.01899 -0.00001 -0.00003 -0.00003 -0.00006 2.01893 A13 1.86563 0.00000 -0.00000 -0.00000 -0.00000 1.86562 A14 1.92841 -0.00001 0.00000 -0.00005 -0.00005 1.92836 A15 2.01916 0.00001 0.00001 -0.00004 -0.00002 2.01914 A16 2.33559 0.00001 -0.00002 0.00009 0.00008 2.33566 A17 1.85922 0.00000 0.00001 0.00002 0.00003 1.85925 A18 2.21834 0.00001 0.00002 0.00004 0.00006 2.21840 A19 2.20513 -0.00002 -0.00004 -0.00006 -0.00009 2.20504 A20 2.07500 -0.00002 0.00000 -0.00012 -0.00012 2.07488 A21 2.12229 0.00003 -0.00002 0.00024 0.00022 2.12251 A22 2.08586 -0.00001 0.00002 -0.00012 -0.00010 2.08577 A23 2.12162 0.00001 -0.00002 0.00009 0.00007 2.12168 A24 2.08098 -0.00002 0.00001 -0.00008 -0.00007 2.08091 A25 2.08059 0.00000 0.00002 -0.00001 0.00000 2.08059 A26 2.07477 0.00001 0.00002 0.00001 0.00003 2.07481 A27 2.08577 -0.00002 0.00002 -0.00014 -0.00012 2.08565 A28 2.12257 0.00001 -0.00004 0.00012 0.00009 2.12266 A29 2.11556 -0.00002 0.00002 -0.00011 -0.00009 2.11547 A30 2.08740 0.00002 -0.00000 0.00014 0.00014 2.08754 A31 2.08001 -0.00000 -0.00002 -0.00003 -0.00005 2.07995 A32 2.05477 -0.00002 -0.00001 -0.00004 -0.00006 2.05471 A33 2.05492 0.00001 0.00001 0.00003 0.00004 2.05496 A34 2.17350 0.00000 0.00000 0.00001 0.00002 2.17351 D1 3.13562 0.00001 -0.00000 -0.00018 -0.00018 3.13544 D2 -0.00347 -0.00002 -0.00001 -0.00035 -0.00036 -0.00384 D3 0.01318 0.00002 0.00029 -0.00014 0.00016 0.01333 D4 -3.12592 -0.00001 0.00029 -0.00032 -0.00003 -3.12594 D5 -0.00381 0.00001 0.00001 0.00020 0.00021 -0.00360 D6 -3.13771 0.00001 0.00005 0.00018 0.00023 -3.13749 D7 3.11872 0.00000 -0.00029 0.00015 -0.00013 3.11859 D8 -0.01518 -0.00000 -0.00024 0.00013 -0.00011 -0.01529 D9 -2.72271 -0.00007 0.00000 0.00000 -0.00000 -2.72271 D10 0.40385 -0.00004 0.00009 -0.00022 -0.00013 0.40371 D11 0.41631 -0.00004 0.00001 0.00018 0.00019 0.41650 D12 -2.74032 -0.00001 0.00009 -0.00004 0.00005 -2.74026 D13 0.01057 0.00002 0.00003 0.00030 0.00033 0.01090 D14 -3.10816 0.00002 0.00023 0.00021 0.00044 -3.10772 D15 -3.12852 -0.00001 0.00003 0.00012 0.00015 -3.12837 D16 0.03594 -0.00001 0.00022 0.00003 0.00025 0.03620 D17 3.13204 0.00001 0.00005 -0.00014 -0.00009 3.13196 D18 0.03202 0.00002 0.00046 0.00016 0.00061 0.03263 D19 0.00276 -0.00001 -0.00002 0.00004 0.00002 0.00279 D20 -3.09726 0.00000 0.00038 0.00034 0.00072 -3.09654 D21 -3.13551 -0.00002 -0.00009 0.00011 0.00002 -3.13549 D22 0.03841 -0.00001 0.00018 0.00004 0.00022 0.03863 D23 -0.00633 0.00001 -0.00001 -0.00008 -0.00009 -0.00641 D24 -3.11558 0.00001 0.00025 -0.00014 0.00011 -3.11547 D25 0.00184 0.00001 0.00004 0.00001 0.00005 0.00189 D26 3.10986 -0.00000 -0.00028 -0.00023 -0.00051 3.10935 D27 -0.00612 -0.00000 -0.00005 -0.00006 -0.00011 -0.00623 D28 3.12851 -0.00000 -0.00009 0.00000 -0.00009 3.12842 D29 0.00776 -0.00000 0.00004 0.00008 0.00012 0.00788 D30 3.11734 -0.00000 -0.00022 0.00015 -0.00007 3.11727 D31 -3.12513 0.00000 0.00009 0.00001 0.00010 -3.12503 D32 -0.01556 -0.00000 -0.00017 0.00008 -0.00009 -0.01565 D33 0.00436 0.00000 -0.00003 0.00003 -0.00001 0.00435 D34 -3.14021 -0.00000 -0.00002 -0.00006 -0.00008 -3.14028 D35 3.13843 0.00000 -0.00007 0.00005 -0.00003 3.13840 D36 -0.00613 -0.00000 -0.00006 -0.00004 -0.00010 -0.00623 D37 0.00252 -0.00000 0.00005 -0.00008 -0.00002 0.00250 D38 3.13151 -0.00001 -0.00003 -0.00008 -0.00011 3.13140 D39 -3.13610 0.00000 0.00004 0.00001 0.00005 -3.13605 D40 -0.00711 -0.00000 -0.00004 -0.00000 -0.00004 -0.00715 D41 3.13907 0.00000 -0.00006 0.00001 -0.00005 3.13902 D42 -0.00192 0.00000 -0.00005 0.00001 -0.00004 -0.00196 D43 -0.00542 -0.00000 -0.00004 -0.00008 -0.00012 -0.00554 D44 3.13677 -0.00000 -0.00003 -0.00007 -0.00011 3.13666 D45 -0.01011 -0.00001 -0.00005 -0.00009 -0.00015 -0.01026 D46 3.10871 -0.00001 -0.00025 0.00000 -0.00025 3.10846 D47 -3.13883 -0.00000 0.00003 -0.00008 -0.00005 -3.13888 D48 -0.02000 -0.00000 -0.00017 0.00001 -0.00015 -0.02016 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-4.962876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4669 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.371 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4442 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3571 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0793 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3655 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.3571 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0791 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0808 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3939 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3948 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4668 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3884 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2319 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2319 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.1997 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.6301 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.1613 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6886 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.2602 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.051 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.1815 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.729 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.0852 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.0053 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.2777 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.6797 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8926 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4897 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6894 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8192 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.5253 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.1017 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.3446 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.8889 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.5985 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5111 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.5597 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2313 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2088 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.8758 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5059 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.6142 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.2127 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.5989 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.1756 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7294 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7384 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5322 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.6577 -DE/DX = 0.0 ! ! D2 D(11,1,2,14) -0.199 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 0.7549 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) -179.1018 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) -0.2181 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) -179.7778 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) 178.6898 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) -0.8699 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -155.9999 -DE/DX = -0.0001 ! ! D10 D(1,2,3,7) 23.1387 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 23.8527 -DE/DX = 0.0 ! ! D12 D(14,2,3,7) -157.0087 -DE/DX = 0.0 ! ! D13 D(1,2,14,13) 0.6054 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) -178.0846 -DE/DX = 0.0 ! ! D15 D(3,2,14,13) -179.2507 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) 2.0593 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.4528 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 1.8345 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) 0.1584 -DE/DX = 0.0 ! ! D20 D(7,3,4,10) -177.4599 -DE/DX = 0.0 ! ! D21 D(2,3,7,6) -179.6516 -DE/DX = 0.0 ! ! D22 D(2,3,7,8) 2.2009 -DE/DX = 0.0 ! ! D23 D(4,3,7,6) -0.3624 -DE/DX = 0.0 ! ! D24 D(4,3,7,8) -178.5099 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.1056 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 178.1818 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.3508 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.2502 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) 0.4447 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 178.6103 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) -179.0569 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.8913 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.2498 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) -179.9206 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.8188 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) -0.3515 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.1445 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.4224 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) -179.6852 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.4073 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.8555 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.1099 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.3108 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.7238 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.5795 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 178.116 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) -179.8415 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) -1.1461 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03047205 RMS(Int)= 0.01558591 Iteration 2 RMS(Cart)= 0.00158616 RMS(Int)= 0.01556753 Iteration 3 RMS(Cart)= 0.00001506 RMS(Int)= 0.01556753 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.01556753 Iteration 1 RMS(Cart)= 0.01833998 RMS(Int)= 0.00894518 Iteration 2 RMS(Cart)= 0.01054287 RMS(Int)= 0.00997803 Iteration 3 RMS(Cart)= 0.00605802 RMS(Int)= 0.01133510 Iteration 4 RMS(Cart)= 0.00348031 RMS(Int)= 0.01228583 Iteration 5 RMS(Cart)= 0.00199923 RMS(Int)= 0.01287515 Iteration 6 RMS(Cart)= 0.00114838 RMS(Int)= 0.01322584 Iteration 7 RMS(Cart)= 0.00065962 RMS(Int)= 0.01343096 Iteration 8 RMS(Cart)= 0.00037888 RMS(Int)= 0.01354992 Iteration 9 RMS(Cart)= 0.00021762 RMS(Int)= 0.01361862 Iteration 10 RMS(Cart)= 0.00012500 RMS(Int)= 0.01365820 Iteration 11 RMS(Cart)= 0.00007179 RMS(Int)= 0.01368097 Iteration 12 RMS(Cart)= 0.00004124 RMS(Int)= 0.01369406 Iteration 13 RMS(Cart)= 0.00002369 RMS(Int)= 0.01370159 Iteration 14 RMS(Cart)= 0.00001360 RMS(Int)= 0.01370591 Iteration 15 RMS(Cart)= 0.00000781 RMS(Int)= 0.01370840 Iteration 16 RMS(Cart)= 0.00000449 RMS(Int)= 0.01370982 Iteration 17 RMS(Cart)= 0.00000258 RMS(Int)= 0.01371064 Iteration 18 RMS(Cart)= 0.00000148 RMS(Int)= 0.01371111 Iteration 19 RMS(Cart)= 0.00000085 RMS(Int)= 0.01371138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549850 -0.729663 0.772247 2 6 0 0.055095 0.360670 1.426544 3 6 0 1.242407 0.165132 2.265546 4 6 0 1.552783 0.823831 3.428473 5 8 0 2.697186 0.339351 3.973335 6 6 0 3.126544 -0.670227 3.160233 7 6 0 2.270576 -0.839302 2.120714 8 1 0 2.366651 -1.562398 1.322783 9 1 0 4.039327 -1.159203 3.463807 10 1 0 1.062136 1.603960 3.991018 11 6 0 -1.706470 -0.567964 0.019169 12 6 0 -2.283180 0.697826 -0.065265 13 6 0 -1.727378 1.797622 0.587752 14 6 0 -0.567002 1.621348 1.329553 15 1 0 -0.118923 2.478947 1.822186 16 1 0 -2.203433 2.766461 0.500235 17 7 0 -3.505826 0.876813 -0.855638 18 8 0 -3.995420 2.006169 -0.906065 19 8 0 -3.972308 -0.112608 -1.422441 20 1 0 -2.173283 -1.401865 -0.490650 21 1 0 -0.114999 -1.719799 0.866277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408152 0.000000 3 C 2.498557 1.466924 0.000000 4 C 3.726923 2.542697 1.372086 0.000000 5 O 4.683269 3.669774 2.250173 1.356928 0.000000 6 C 4.384277 3.674537 2.246834 2.186524 1.365552 7 C 3.128128 2.613457 1.444644 2.234161 2.236834 8 H 3.082615 3.008695 2.266514 3.284875 3.278923 9 H 5.337560 4.725945 3.318502 3.180656 2.075241 10 H 4.290080 3.022652 2.253880 1.079719 2.067108 11 C 1.389619 2.438478 3.778824 4.917639 5.987557 12 C 2.396577 2.794047 4.259836 5.190058 6.422059 13 C 2.794240 2.438363 3.781486 4.447182 5.758949 14 C 2.416224 1.409157 2.504118 3.087878 4.391813 15 H 3.403417 2.161923 2.720941 2.848538 4.139539 16 H 3.877010 3.427364 4.664444 5.143690 6.478375 17 N 3.737455 4.260860 5.726604 6.629174 7.879417 18 O 4.708870 4.955341 6.394009 7.139237 8.448538 19 O 4.112254 4.955874 6.393093 7.411810 8.590741 20 H 2.163862 3.427512 4.660369 5.847805 6.832311 21 H 1.085498 2.161292 2.711728 3.976984 4.669293 6 7 8 9 10 6 C 0.000000 7 C 1.357154 0.000000 8 H 2.179364 1.081107 0.000000 9 H 1.079086 2.243818 2.746707 0.000000 10 H 3.181810 3.305737 4.341320 4.095936 0.000000 11 C 5.764960 4.506329 4.390742 6.725271 5.306412 12 C 6.445193 5.279958 5.353150 7.475092 5.335320 13 C 6.022333 5.028615 5.347062 7.090091 4.404669 14 C 4.716459 3.838305 4.329273 5.788331 3.120543 15 H 4.716007 4.099951 4.770738 5.763861 2.619987 16 H 6.877140 5.970278 6.348327 7.947681 4.919442 17 N 7.906256 6.720903 6.721700 8.929295 6.699634 18 O 8.626716 7.518031 7.627475 9.678456 7.051387 19 O 8.467912 7.214959 7.058367 9.442303 7.589319 20 H 6.477068 5.184938 4.891351 7.368388 6.291921 21 H 4.107486 2.835464 2.528193 4.931517 4.711372 11 12 13 14 15 11 C 0.000000 12 C 1.393538 0.000000 13 C 2.433047 1.394595 0.000000 14 C 2.794383 2.396597 1.388457 0.000000 15 H 3.880056 3.379182 2.138962 1.085789 0.000000 16 H 3.405405 2.146019 1.083022 2.162627 2.485035 17 N 2.467864 1.466830 2.468632 3.737122 4.605289 18 O 3.566722 2.313108 2.723783 4.110975 4.763832 19 O 2.723897 2.313414 3.567852 4.709160 5.665010 20 H 1.083154 2.145165 3.405656 3.877253 4.962893 21 H 2.139414 3.378415 3.879380 3.403262 4.306186 16 17 18 19 20 16 H 0.000000 17 N 2.665594 0.000000 18 O 2.401445 1.231945 0.000000 19 O 3.887755 1.232000 2.180916 0.000000 20 H 4.284588 2.664819 3.886829 2.401438 0.000000 21 H 4.962062 4.604899 5.664070 4.764465 2.485733 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7833464 0.2996361 0.2737227 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.1481713181 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.010333 -0.009682 0.006684 Rot= 0.999999 0.000697 -0.000591 0.000938 Ang= 0.15 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) = -665.581399380 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002085302 0.000107663 -0.002137619 2 6 -0.005212863 0.000077240 0.004381794 3 6 -0.000689270 -0.004269799 0.003708827 4 6 0.000755771 0.002683100 -0.002500990 5 8 -0.000284353 -0.000578321 -0.000093958 6 6 -0.000582407 -0.000877488 0.000803064 7 6 0.001143184 0.001458646 -0.001769038 8 1 0.000195784 0.000528026 -0.000435876 9 1 0.000059212 0.000055767 -0.000082024 10 1 0.000054172 0.000271765 -0.000704281 11 6 0.000045872 -0.000173085 -0.000091475 12 6 0.000214526 0.000276045 0.000145766 13 6 -0.000525778 -0.000046617 -0.000222202 14 6 0.002022532 0.000457406 -0.001123942 15 1 0.000451080 -0.000056729 0.000014666 16 1 -0.000029162 -0.000010711 0.000058352 17 7 -0.000279571 0.000023643 -0.000194392 18 8 0.000058967 -0.000149486 -0.000001362 19 8 0.000126135 0.000189330 0.000125565 20 1 0.000009581 0.000007871 0.000158316 21 1 0.000381288 0.000025738 -0.000039191 ------------------------------------------------------------------- Cartesian Forces: Max 0.005212863 RMS 0.001370325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432451 RMS 0.000588317 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 19 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00962 0.01394 0.01613 0.01725 Eigenvalues --- 0.01785 0.01817 0.01974 0.02125 0.02247 Eigenvalues --- 0.02372 0.02510 0.02707 0.02734 0.04926 Eigenvalues --- 0.05244 0.11151 0.11251 0.12328 0.13097 Eigenvalues --- 0.14801 0.15746 0.16008 0.16056 0.18288 Eigenvalues --- 0.20400 0.22135 0.22418 0.23471 0.25075 Eigenvalues --- 0.25599 0.28921 0.30017 0.33488 0.34776 Eigenvalues --- 0.35240 0.35597 0.35693 0.35860 0.36166 Eigenvalues --- 0.36230 0.36828 0.37337 0.39901 0.40696 Eigenvalues --- 0.42474 0.43585 0.44746 0.47238 0.47566 Eigenvalues --- 0.49614 0.50644 0.52420 0.54060 0.86714 Eigenvalues --- 0.910181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.79039261D-04 EMin= 4.06387138D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03909584 RMS(Int)= 0.00060950 Iteration 2 RMS(Cart)= 0.00103016 RMS(Int)= 0.00009954 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00009954 Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000937 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00001016 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.00001065 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66102 -0.00049 0.00000 -0.00134 -0.00130 2.65972 R2 2.62600 -0.00002 0.00000 0.00003 0.00003 2.62603 R3 2.05129 0.00013 0.00000 0.00047 0.00047 2.05176 R4 2.77208 0.00001 0.00000 0.00162 0.00162 2.77370 R5 2.66292 -0.00070 0.00000 -0.00241 -0.00238 2.66054 R6 2.59287 -0.00155 0.00000 -0.00394 -0.00391 2.58896 R7 2.72998 -0.00041 0.00000 -0.00227 -0.00224 2.72774 R8 2.56422 0.00022 0.00000 0.00158 0.00158 2.56580 R9 2.04037 -0.00020 0.00000 -0.00056 -0.00056 2.03981 R10 2.58052 0.00022 0.00000 -0.00023 -0.00026 2.58026 R11 2.56465 -0.00003 0.00000 0.00097 0.00096 2.56561 R12 2.03918 0.00000 0.00000 0.00005 0.00005 2.03923 R13 2.04300 -0.00001 0.00000 -0.00004 -0.00004 2.04296 R14 2.63340 0.00050 0.00000 0.00137 0.00133 2.63474 R15 2.04686 -0.00008 0.00000 -0.00024 -0.00024 2.04662 R16 2.63540 0.00007 0.00000 -0.00029 -0.00033 2.63507 R17 2.77191 0.00012 0.00000 0.00145 0.00145 2.77336 R18 2.62380 0.00036 0.00000 0.00163 0.00163 2.62543 R19 2.04661 -0.00000 0.00000 -0.00001 -0.00001 2.04660 R20 2.05184 0.00015 0.00000 0.00014 0.00014 2.05199 R21 2.32804 -0.00016 0.00000 -0.00037 -0.00037 2.32767 R22 2.32814 -0.00026 0.00000 -0.00048 -0.00048 2.32766 A1 2.11680 -0.00054 0.00000 -0.00357 -0.00352 2.11328 A2 2.08740 -0.00001 0.00000 -0.00191 -0.00194 2.08546 A3 2.07889 0.00054 0.00000 0.00544 0.00541 2.08430 A4 2.10628 -0.00021 0.00000 -0.00062 -0.00110 2.10518 A5 2.06131 0.00110 0.00000 0.00677 0.00642 2.06773 A6 2.11290 -0.00077 0.00000 -0.00238 -0.00287 2.11003 A7 2.21913 -0.00096 0.00000 -0.00249 -0.00283 2.21629 A8 2.22861 0.00003 0.00000 0.00117 0.00083 2.22944 A9 1.83150 0.00107 0.00000 0.00523 0.00495 1.83646 A10 1.93875 -0.00052 0.00000 -0.00281 -0.00280 1.93594 A11 2.32631 -0.00020 0.00000 -0.00274 -0.00275 2.32356 A12 2.01752 0.00072 0.00000 0.00544 0.00544 2.02296 A13 1.86508 0.00021 0.00000 0.00089 0.00082 1.86590 A14 1.92824 -0.00025 0.00000 0.00035 0.00026 1.92849 A15 2.01913 0.00015 0.00000 -0.00014 -0.00015 2.01898 A16 2.33580 0.00010 0.00000 -0.00011 -0.00012 2.33567 A17 1.86030 -0.00043 0.00000 -0.00241 -0.00241 1.85789 A18 2.21715 0.00001 0.00000 -0.00267 -0.00267 2.21448 A19 2.20508 0.00043 0.00000 0.00508 0.00508 2.21016 A20 2.07486 -0.00009 0.00000 -0.00060 -0.00063 2.07423 A21 2.12258 -0.00002 0.00000 0.00059 0.00060 2.12318 A22 2.08568 0.00011 0.00000 0.00003 0.00005 2.08572 A23 2.12118 0.00021 0.00000 0.00245 0.00238 2.12356 A24 2.08109 -0.00009 0.00000 -0.00123 -0.00121 2.07989 A25 2.08091 -0.00012 0.00000 -0.00120 -0.00117 2.07974 A26 2.07501 -0.00022 0.00000 -0.00108 -0.00111 2.07390 A27 2.08570 0.00012 0.00000 0.00022 0.00022 2.08592 A28 2.12245 0.00010 0.00000 0.00083 0.00084 2.12329 A29 2.11683 -0.00043 0.00000 -0.00325 -0.00321 2.11362 A30 2.08657 -0.00016 0.00000 -0.00246 -0.00248 2.08408 A31 2.07946 0.00059 0.00000 0.00579 0.00576 2.08522 A32 2.05463 0.00004 0.00000 0.00020 0.00020 2.05483 A33 2.05500 -0.00006 0.00000 -0.00025 -0.00025 2.05475 A34 2.17355 0.00002 0.00000 0.00006 0.00006 2.17361 D1 3.09488 0.00082 0.00000 0.02661 0.02671 3.12159 D2 0.03132 -0.00091 0.00000 -0.02761 -0.02769 0.00364 D3 -0.03217 0.00090 0.00000 0.03055 0.03062 -0.00155 D4 -3.09573 -0.00083 0.00000 -0.02367 -0.02377 -3.11950 D5 -0.01890 0.00040 0.00000 0.01096 0.01094 -0.00796 D6 3.13580 0.00030 0.00000 0.00931 0.00929 -3.13810 D7 3.10823 0.00031 0.00000 0.00698 0.00696 3.11519 D8 -0.02026 0.00022 0.00000 0.00533 0.00532 -0.01495 D9 -2.51328 -0.00243 0.00000 0.00000 0.00001 -2.51327 D10 0.51837 -0.00048 0.00000 0.05475 0.05474 0.57311 D11 0.54796 -0.00056 0.00000 0.05625 0.05615 0.60411 D12 -2.70358 0.00139 0.00000 0.11101 0.11089 -2.59269 D13 -0.02429 0.00093 0.00000 0.02908 0.02915 0.00487 D14 -3.13803 0.00082 0.00000 0.02559 0.02568 -3.11235 D15 -3.08754 -0.00083 0.00000 -0.02545 -0.02549 -3.11302 D16 0.08191 -0.00095 0.00000 -0.02893 -0.02896 0.05295 D17 3.08776 0.00014 0.00000 0.01808 0.01807 3.10583 D18 -0.01364 0.00055 0.00000 0.02144 0.02144 0.00781 D19 0.03615 -0.00143 0.00000 -0.02663 -0.02667 0.00948 D20 -3.06524 -0.00102 0.00000 -0.02327 -0.02330 -3.08855 D21 -3.09104 -0.00002 0.00000 -0.01784 -0.01794 -3.10899 D22 0.08769 -0.00047 0.00000 -0.01789 -0.01798 0.06971 D23 -0.04010 0.00150 0.00000 0.02694 0.02701 -0.01309 D24 3.13864 0.00105 0.00000 0.02689 0.02697 -3.11758 D25 -0.01836 0.00081 0.00000 0.01614 0.01613 -0.00223 D26 3.09080 0.00047 0.00000 0.01326 0.01322 3.10402 D27 -0.00893 0.00022 0.00000 0.00228 0.00229 -0.00664 D28 3.13887 -0.00042 0.00000 -0.01235 -0.01234 3.12653 D29 0.03080 -0.00111 0.00000 -0.01849 -0.01847 0.01233 D30 3.13558 -0.00067 0.00000 -0.01865 -0.01865 3.11693 D31 -3.11855 -0.00030 0.00000 -0.00020 -0.00019 -3.11874 D32 -0.01377 0.00013 0.00000 -0.00036 -0.00037 -0.01413 D33 -0.00133 0.00016 0.00000 0.00533 0.00532 0.00399 D34 -3.13925 -0.00002 0.00000 0.00001 0.00001 -3.13923 D35 3.12745 0.00024 0.00000 0.00696 0.00694 3.13438 D36 -0.01047 0.00007 0.00000 0.00164 0.00163 -0.00884 D37 0.00815 -0.00013 0.00000 -0.00390 -0.00389 0.00426 D38 -3.14081 -0.00027 0.00000 -0.00968 -0.00965 3.13273 D39 -3.13712 0.00004 0.00000 0.00142 0.00142 -3.13570 D40 -0.00289 -0.00010 0.00000 -0.00436 -0.00434 -0.00723 D41 3.13574 0.00009 0.00000 0.00206 0.00205 3.13779 D42 -0.00524 0.00008 0.00000 0.00210 0.00209 -0.00315 D43 -0.00226 -0.00008 0.00000 -0.00314 -0.00313 -0.00540 D44 3.13994 -0.00009 0.00000 -0.00311 -0.00310 3.13685 D45 0.00507 -0.00044 0.00000 -0.01383 -0.01379 -0.00872 D46 3.11892 -0.00034 0.00000 -0.01048 -0.01045 3.10848 D47 -3.12900 -0.00029 0.00000 -0.00792 -0.00790 -3.13689 D48 -0.01514 -0.00019 0.00000 -0.00457 -0.00455 -0.01969 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.118005 0.001800 NO RMS Displacement 0.039158 0.001200 NO Predicted change in Energy=-2.989890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579875 -0.748182 0.807944 2 6 0 0.023779 0.340426 1.464816 3 6 0 1.219061 0.143963 2.293722 4 6 0 1.531609 0.796464 3.457123 5 8 0 2.694836 0.328443 3.978060 6 6 0 3.142367 -0.648703 3.135884 7 6 0 2.281845 -0.813132 2.098721 8 1 0 2.392696 -1.499952 1.271233 9 1 0 4.076946 -1.112126 3.412077 10 1 0 1.029292 1.558153 4.033886 11 6 0 -1.725312 -0.577155 0.039949 12 6 0 -2.280468 0.697458 -0.065303 13 6 0 -1.712803 1.798424 0.575040 14 6 0 -0.562054 1.613665 1.331243 15 1 0 -0.093628 2.468912 1.808979 16 1 0 -2.168501 2.774461 0.462728 17 7 0 -3.491861 0.885632 -0.872125 18 8 0 -3.962184 2.021806 -0.943607 19 8 0 -3.968127 -0.103732 -1.430270 20 1 0 -2.199161 -1.408798 -0.466785 21 1 0 -0.153825 -1.740927 0.916496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407461 0.000000 3 C 2.497925 1.467781 0.000000 4 C 3.723230 2.539844 1.370016 0.000000 5 O 4.683214 3.667572 2.246985 1.357762 0.000000 6 C 4.391388 3.673749 2.244251 2.187748 1.365415 7 C 3.140026 2.613693 1.443456 2.235824 2.237336 8 H 3.100964 3.006033 2.263926 3.285287 3.280432 9 H 5.347892 4.725452 3.316019 3.181742 2.075043 10 H 4.279638 3.015632 2.250359 1.079421 2.071073 11 C 1.389637 2.435472 3.777412 4.916446 5.988868 12 C 2.396759 2.788960 4.256532 5.191264 6.421730 13 C 2.796958 2.435812 3.779807 4.453823 5.759225 14 C 2.419190 1.407899 2.501751 3.093640 4.389165 15 H 3.404144 2.159325 2.713580 2.855671 4.130624 16 H 3.879680 3.425610 4.663436 5.154580 6.480171 17 N 3.737866 4.256557 5.724112 6.632164 7.880989 18 O 4.709647 4.951307 6.391549 7.144904 8.450219 19 O 4.111589 4.951173 6.390335 7.412426 8.592548 20 H 2.164124 3.425249 4.660012 5.846270 6.835632 21 H 1.085746 2.159682 2.708206 3.966588 4.665869 6 7 8 9 10 6 C 0.000000 7 C 1.357661 0.000000 8 H 2.182557 1.081086 0.000000 9 H 1.079112 2.244257 2.751422 0.000000 10 H 3.184605 3.307076 4.340868 4.099419 0.000000 11 C 5.769249 4.511267 4.396090 6.732284 5.300841 12 C 6.439479 5.270634 5.334173 7.468834 5.338414 13 C 6.009911 5.009894 5.312165 7.073986 4.420456 14 C 4.700827 3.816559 4.292873 5.768893 3.136836 15 H 4.685282 4.061851 4.714113 5.726032 2.653421 16 H 6.860695 5.945829 6.303079 7.925265 4.945549 17 N 7.901348 6.711737 6.701717 8.923692 6.705375 18 O 8.616757 7.502035 7.595577 9.665460 7.064364 19 O 8.467932 7.212431 7.050362 9.443960 7.589009 20 H 6.487595 5.197696 4.910618 7.383976 6.283450 21 H 4.121106 2.861983 2.582379 4.952044 4.690609 11 12 13 14 15 11 C 0.000000 12 C 1.394244 0.000000 13 C 2.435130 1.394421 0.000000 14 C 2.796481 2.396399 1.389317 0.000000 15 H 3.882060 3.381310 2.143335 1.085864 0.000000 16 H 3.407124 2.145995 1.083015 2.163895 2.492158 17 N 2.468263 1.467598 2.468304 3.737464 4.609022 18 O 3.567293 2.313759 2.723215 4.111254 4.768895 19 O 2.723213 2.313705 3.567345 4.709218 5.667713 20 H 1.083024 2.145720 3.407084 3.879215 4.964776 21 H 2.142958 3.381163 3.882526 3.404695 4.303823 16 17 18 19 20 16 H 0.000000 17 N 2.664730 0.000000 18 O 2.400326 1.231748 0.000000 19 O 3.886655 1.231745 2.180547 0.000000 20 H 4.285393 2.664543 3.886471 2.400154 0.000000 21 H 4.965234 4.608738 5.667604 4.768292 2.491420 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7862189 0.2995072 0.2741801 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2565037445 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001532 -0.009245 0.005466 Rot= 0.999998 0.000870 0.001123 0.001426 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581693372 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000788474 0.000280322 -0.000906603 2 6 -0.000952842 0.000294491 0.001056115 3 6 -0.000623777 -0.001573483 0.000857803 4 6 0.000637636 0.000856966 -0.000845771 5 8 0.000039692 0.000025612 0.000044294 6 6 0.000016492 0.000008861 -0.000027396 7 6 0.000040768 0.000128822 -0.000074096 8 1 0.000005762 -0.000037727 0.000065020 9 1 -0.000005409 -0.000009549 0.000011093 10 1 0.000044994 0.000028532 -0.000008823 11 6 -0.000062685 0.000005311 0.000012901 12 6 0.000045238 -0.000012278 0.000021823 13 6 0.000021010 0.000029092 -0.000051534 14 6 0.000097419 -0.000032661 -0.000093721 15 1 -0.000068023 -0.000008457 0.000032682 16 1 -0.000019363 -0.000006693 -0.000001026 17 7 -0.000052107 -0.000014831 -0.000028573 18 8 0.000025754 -0.000001441 0.000017248 19 8 0.000009877 0.000000508 0.000001699 20 1 0.000003458 0.000008827 -0.000012140 21 1 0.000007633 0.000029778 -0.000070995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573483 RMS 0.000381611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286781 RMS 0.000196624 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 19 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.94D-04 DEPred=-2.99D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.8300D+00 5.2879D-01 Trust test= 9.83D-01 RLast= 1.76D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00950 0.01390 0.01615 0.01727 Eigenvalues --- 0.01785 0.01812 0.02005 0.02115 0.02254 Eigenvalues --- 0.02367 0.02509 0.02708 0.02734 0.04941 Eigenvalues --- 0.05242 0.11153 0.11263 0.12329 0.13105 Eigenvalues --- 0.14820 0.15745 0.16008 0.16056 0.18335 Eigenvalues --- 0.20412 0.22153 0.22419 0.23489 0.25104 Eigenvalues --- 0.25642 0.28927 0.30033 0.33497 0.34775 Eigenvalues --- 0.35240 0.35598 0.35698 0.35866 0.36168 Eigenvalues --- 0.36230 0.36820 0.37339 0.39907 0.40725 Eigenvalues --- 0.42486 0.43588 0.44785 0.47225 0.47569 Eigenvalues --- 0.49618 0.50638 0.52419 0.54051 0.86713 Eigenvalues --- 0.910181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69053311D-06 EMin= 4.06391996D-03 Quartic linear search produced a step of 0.01848. Iteration 1 RMS(Cart)= 0.00178230 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65972 -0.00008 -0.00002 -0.00020 -0.00023 2.65949 R2 2.62603 0.00002 0.00000 0.00007 0.00007 2.62611 R3 2.05176 -0.00003 0.00001 -0.00010 -0.00009 2.05168 R4 2.77370 0.00022 0.00003 0.00060 0.00063 2.77433 R5 2.66054 -0.00001 -0.00004 -0.00004 -0.00008 2.66046 R6 2.58896 -0.00008 -0.00007 -0.00015 -0.00022 2.58873 R7 2.72774 0.00001 -0.00004 0.00008 0.00004 2.72778 R8 2.56580 0.00002 0.00003 0.00004 0.00007 2.56587 R9 2.03981 -0.00001 -0.00001 0.00000 -0.00001 2.03980 R10 2.58026 -0.00002 -0.00000 -0.00004 -0.00005 2.58021 R11 2.56561 0.00000 0.00002 -0.00002 -0.00001 2.56560 R12 2.03923 0.00000 0.00000 0.00001 0.00001 2.03924 R13 2.04296 -0.00003 -0.00000 -0.00006 -0.00007 2.04289 R14 2.63474 -0.00005 0.00002 -0.00020 -0.00017 2.63457 R15 2.04662 -0.00000 -0.00000 0.00000 -0.00000 2.04662 R16 2.63507 -0.00002 -0.00001 -0.00003 -0.00004 2.63504 R17 2.77336 0.00002 0.00003 0.00010 0.00013 2.77349 R18 2.62543 0.00002 0.00003 0.00002 0.00005 2.62548 R19 2.04660 0.00000 -0.00000 -0.00000 -0.00000 2.04660 R20 2.05199 -0.00002 0.00000 -0.00006 -0.00005 2.05193 R21 2.32767 -0.00001 -0.00001 -0.00002 -0.00002 2.32764 R22 2.32766 -0.00000 -0.00001 0.00000 -0.00001 2.32765 A1 2.11328 0.00003 -0.00007 0.00022 0.00015 2.11343 A2 2.08546 0.00001 -0.00004 0.00019 0.00015 2.08561 A3 2.08430 -0.00004 0.00010 -0.00038 -0.00028 2.08402 A4 2.10518 -0.00003 -0.00002 -0.00021 -0.00024 2.10494 A5 2.06773 -0.00003 0.00012 -0.00020 -0.00009 2.06764 A6 2.11003 0.00006 -0.00005 0.00042 0.00036 2.11039 A7 2.21629 0.00002 -0.00005 0.00003 -0.00003 2.21627 A8 2.22944 0.00004 0.00002 0.00030 0.00031 2.22974 A9 1.83646 -0.00004 0.00009 -0.00025 -0.00016 1.83629 A10 1.93594 0.00006 -0.00005 0.00030 0.00024 1.93619 A11 2.32356 -0.00001 -0.00005 0.00021 0.00016 2.32372 A12 2.02296 -0.00005 0.00010 -0.00042 -0.00032 2.02264 A13 1.86590 -0.00004 0.00002 -0.00018 -0.00017 1.86573 A14 1.92849 -0.00000 0.00000 0.00001 0.00002 1.92851 A15 2.01898 -0.00000 -0.00000 -0.00001 -0.00001 2.01897 A16 2.33567 0.00001 -0.00000 0.00000 0.00000 2.33567 A17 1.85789 0.00002 -0.00004 0.00012 0.00008 1.85797 A18 2.21448 0.00004 -0.00005 0.00042 0.00037 2.21485 A19 2.21016 -0.00006 0.00009 -0.00046 -0.00037 2.20979 A20 2.07423 -0.00000 -0.00001 -0.00008 -0.00010 2.07414 A21 2.12318 0.00001 0.00001 0.00012 0.00014 2.12331 A22 2.08572 -0.00000 0.00000 -0.00003 -0.00003 2.08569 A23 2.12356 -0.00000 0.00004 -0.00001 0.00004 2.12359 A24 2.07989 -0.00000 -0.00002 -0.00001 -0.00003 2.07986 A25 2.07974 0.00000 -0.00002 0.00002 -0.00000 2.07973 A26 2.07390 -0.00001 -0.00002 -0.00001 -0.00003 2.07387 A27 2.08592 -0.00001 0.00000 -0.00011 -0.00011 2.08581 A28 2.12329 0.00002 0.00002 0.00013 0.00015 2.12344 A29 2.11362 0.00001 -0.00006 0.00009 0.00003 2.11366 A30 2.08408 0.00003 -0.00005 0.00032 0.00028 2.08436 A31 2.08522 -0.00004 0.00011 -0.00039 -0.00028 2.08494 A32 2.05483 -0.00004 0.00000 -0.00022 -0.00022 2.05461 A33 2.05475 0.00001 -0.00000 0.00008 0.00007 2.05482 A34 2.17361 0.00003 0.00000 0.00014 0.00014 2.17375 D1 3.12159 0.00026 0.00049 0.00050 0.00100 3.12259 D2 0.00364 -0.00022 -0.00051 0.00002 -0.00049 0.00315 D3 -0.00155 0.00026 0.00057 -0.00107 -0.00050 -0.00205 D4 -3.11950 -0.00023 -0.00044 -0.00154 -0.00199 -3.12149 D5 -0.00796 0.00010 0.00020 0.00035 0.00055 -0.00741 D6 -3.13810 0.00005 0.00017 -0.00063 -0.00045 -3.13855 D7 3.11519 0.00011 0.00013 0.00192 0.00205 3.11724 D8 -0.01495 0.00005 0.00010 0.00095 0.00104 -0.01390 D9 -2.51327 -0.00129 0.00000 0.00000 -0.00000 -2.51327 D10 0.57311 -0.00068 0.00101 0.00225 0.00326 0.57637 D11 0.60411 -0.00079 0.00104 0.00048 0.00152 0.60563 D12 -2.59269 -0.00018 0.00205 0.00273 0.00478 -2.58792 D13 0.00487 0.00021 0.00054 -0.00041 0.00013 0.00500 D14 -3.11235 0.00016 0.00047 -0.00175 -0.00128 -3.11362 D15 -3.11302 -0.00027 -0.00047 -0.00088 -0.00135 -3.11437 D16 0.05295 -0.00033 -0.00054 -0.00222 -0.00276 0.05019 D17 3.10583 0.00030 0.00033 0.00229 0.00262 3.10846 D18 0.00781 0.00027 0.00040 -0.00031 0.00009 0.00789 D19 0.00948 -0.00020 -0.00049 0.00044 -0.00006 0.00942 D20 -3.08855 -0.00023 -0.00043 -0.00216 -0.00260 -3.09114 D21 -3.10899 -0.00030 -0.00033 -0.00213 -0.00246 -3.11145 D22 0.06971 -0.00035 -0.00033 -0.00433 -0.00467 0.06505 D23 -0.01309 0.00021 0.00050 -0.00026 0.00024 -0.01285 D24 -3.11758 0.00016 0.00050 -0.00247 -0.00197 -3.11954 D25 -0.00223 0.00012 0.00030 -0.00044 -0.00014 -0.00238 D26 3.10402 0.00014 0.00024 0.00168 0.00192 3.10594 D27 -0.00664 0.00002 0.00004 0.00026 0.00030 -0.00634 D28 3.12653 -0.00005 -0.00023 0.00121 0.00098 3.12750 D29 0.01233 -0.00015 -0.00034 0.00001 -0.00034 0.01199 D30 3.11693 -0.00009 -0.00034 0.00223 0.00188 3.11882 D31 -3.11874 -0.00006 -0.00000 -0.00117 -0.00118 -3.11992 D32 -0.01413 -0.00000 -0.00001 0.00105 0.00104 -0.01309 D33 0.00399 0.00003 0.00010 -0.00036 -0.00026 0.00374 D34 -3.13923 -0.00001 0.00000 -0.00032 -0.00032 -3.13956 D35 3.13438 0.00008 0.00013 0.00060 0.00073 3.13511 D36 -0.00884 0.00004 0.00003 0.00063 0.00066 -0.00818 D37 0.00426 -0.00004 -0.00007 -0.00002 -0.00009 0.00417 D38 3.13273 -0.00006 -0.00018 0.00057 0.00039 3.13312 D39 -3.13570 0.00000 0.00003 -0.00005 -0.00003 -3.13572 D40 -0.00723 -0.00001 -0.00008 0.00053 0.00045 -0.00678 D41 3.13779 0.00002 0.00004 -0.00025 -0.00021 3.13757 D42 -0.00315 0.00002 0.00004 -0.00031 -0.00027 -0.00342 D43 -0.00540 -0.00002 -0.00006 -0.00022 -0.00028 -0.00567 D44 3.13685 -0.00002 -0.00006 -0.00028 -0.00033 3.13651 D45 -0.00872 -0.00009 -0.00025 0.00041 0.00015 -0.00857 D46 3.10848 -0.00003 -0.00019 0.00176 0.00157 3.11005 D47 -3.13689 -0.00007 -0.00015 -0.00019 -0.00034 -3.13723 D48 -0.01969 -0.00002 -0.00008 0.00116 0.00108 -0.01861 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005212 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-9.517554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581634 -0.748698 0.809807 2 6 0 0.022311 0.339685 1.466529 3 6 0 1.218011 0.142592 2.295269 4 6 0 1.531050 0.794735 3.458599 5 8 0 2.695934 0.328700 3.977704 6 6 0 3.144011 -0.647088 3.134286 7 6 0 2.282455 -0.812244 2.098102 8 1 0 2.392960 -1.499557 1.271022 9 1 0 4.079398 -1.109586 3.409319 10 1 0 1.029240 1.556454 4.035757 11 6 0 -1.726576 -0.577437 0.041059 12 6 0 -2.280497 0.697500 -0.065568 13 6 0 -1.712364 1.798473 0.574307 14 6 0 -0.562361 1.613264 1.331586 15 1 0 -0.094584 2.468407 1.810080 16 1 0 -2.167441 2.774697 0.461116 17 7 0 -3.491152 0.886100 -0.873521 18 8 0 -3.960382 2.022656 -0.945893 19 8 0 -3.967720 -0.103177 -1.431554 20 1 0 -2.200434 -1.408912 -0.465941 21 1 0 -0.155595 -1.741465 0.917747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407342 0.000000 3 C 2.497943 1.468113 0.000000 4 C 3.723132 2.540021 1.369897 0.000000 5 O 4.683888 3.668022 2.247104 1.357798 0.000000 6 C 4.392488 3.674255 2.244330 2.187618 1.365389 7 C 3.141138 2.614207 1.443477 2.235608 2.237324 8 H 3.102372 3.006827 2.264120 3.285141 3.280311 9 H 5.349104 4.725968 3.316111 3.181658 2.075018 10 H 4.279648 3.015853 2.250320 1.079417 2.070899 11 C 1.389675 2.435505 3.777631 4.916763 5.989729 12 C 2.396645 2.788956 4.256881 5.192022 6.422533 13 C 2.796801 2.435820 3.780312 4.454926 5.759899 14 C 2.418986 1.407855 2.502257 3.094599 4.389594 15 H 3.404046 2.159433 2.714356 2.856830 4.130852 16 H 3.879521 3.425661 4.664052 5.155966 6.480873 17 N 3.737841 4.256621 5.724530 6.633107 7.881948 18 O 4.709440 4.951162 6.391833 7.145849 8.450908 19 O 4.111688 4.951299 6.390730 7.413252 8.593653 20 H 2.164238 3.425292 4.660173 5.846540 6.836643 21 H 1.085700 2.159629 2.708142 3.966485 4.666919 6 7 8 9 10 6 C 0.000000 7 C 1.357657 0.000000 8 H 2.182323 1.081051 0.000000 9 H 1.079119 2.244261 2.751084 0.000000 10 H 3.184415 3.306930 4.340817 4.099227 0.000000 11 C 5.770227 4.512083 4.397009 6.733327 5.301474 12 C 6.439897 5.270799 5.334297 7.469181 5.339759 13 C 6.009879 5.009629 5.311883 7.073798 4.422285 14 C 4.700651 3.816231 4.292697 5.768606 3.138306 15 H 4.684904 4.061520 4.714148 5.725533 2.654859 16 H 6.860464 5.945372 6.302575 7.924806 4.947822 17 N 7.901808 6.711889 6.701730 8.924052 6.707035 18 O 8.616716 7.501705 7.595107 9.665240 7.066152 19 O 8.468734 7.212901 7.050677 9.444735 7.590486 20 H 6.488844 5.198713 4.911672 7.385358 6.284064 21 H 4.122876 2.863700 2.584271 4.954026 4.690639 11 12 13 14 15 11 C 0.000000 12 C 1.394153 0.000000 13 C 2.435057 1.394402 0.000000 14 C 2.796431 2.396383 1.389345 0.000000 15 H 3.882010 3.381180 2.143166 1.085837 0.000000 16 H 3.406995 2.145909 1.083014 2.164006 2.492038 17 N 2.468223 1.467666 2.468342 3.737523 4.608913 18 O 3.567134 2.313660 2.723022 4.111089 4.768488 19 O 2.723277 2.313812 3.567405 4.709308 5.667664 20 H 1.083024 2.145619 3.407000 3.879166 4.964723 21 H 2.142784 3.380927 3.882350 3.404545 4.303836 16 17 18 19 20 16 H 0.000000 17 N 2.664632 0.000000 18 O 2.399975 1.231736 0.000000 19 O 3.886562 1.231741 2.180615 0.000000 20 H 4.285220 2.664424 3.886313 2.400137 0.000000 21 H 4.965053 4.608544 5.667289 4.768176 2.491294 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7866751 0.2994455 0.2741529 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2339725102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000276 -0.000338 -0.000028 Rot= 1.000000 0.000057 0.000051 0.000067 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) = -665.581694261 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757453 0.000211716 -0.001025943 2 6 -0.000762769 0.000217733 0.001085195 3 6 -0.000668604 -0.001439851 0.000716539 4 6 0.000685061 0.001021238 -0.000764394 5 8 -0.000007229 0.000000582 0.000010161 6 6 0.000013305 -0.000018570 0.000000287 7 6 -0.000025597 -0.000000935 -0.000016493 8 1 0.000009839 0.000002154 -0.000004275 9 1 -0.000001576 -0.000001129 -0.000005846 10 1 -0.000002373 0.000002427 -0.000000473 11 6 0.000003583 -0.000004237 -0.000022292 12 6 -0.000001180 0.000001365 0.000006747 13 6 -0.000003964 -0.000000127 -0.000016210 14 6 0.000009196 0.000001633 0.000025378 15 1 0.000000576 -0.000001970 -0.000001530 16 1 0.000002042 0.000001453 0.000001880 17 7 -0.000006144 0.000002140 -0.000000232 18 8 -0.000014221 -0.000010186 -0.000012311 19 8 0.000008931 0.000023648 0.000012471 20 1 0.000002658 -0.000003109 0.000007706 21 1 0.000001015 -0.000005976 0.000003635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439851 RMS 0.000369748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260322 RMS 0.000189794 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 19 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.89D-07 DEPred=-9.52D-07 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.10D-02 DXMaxT set to 1.09D+00 ITU= 0 1 0 Eigenvalues --- 0.00407 0.00990 0.01399 0.01612 0.01726 Eigenvalues --- 0.01786 0.01803 0.02005 0.02099 0.02302 Eigenvalues --- 0.02368 0.02487 0.02706 0.02734 0.04962 Eigenvalues --- 0.05241 0.11152 0.11237 0.12327 0.13220 Eigenvalues --- 0.14820 0.15747 0.16012 0.16058 0.18463 Eigenvalues --- 0.20334 0.22147 0.22414 0.23520 0.25146 Eigenvalues --- 0.25626 0.28901 0.30122 0.33660 0.34677 Eigenvalues --- 0.35158 0.35589 0.35659 0.35870 0.36174 Eigenvalues --- 0.36229 0.36820 0.37246 0.39839 0.40595 Eigenvalues --- 0.42478 0.43570 0.44932 0.47278 0.47560 Eigenvalues --- 0.49638 0.50610 0.52424 0.54056 0.86719 Eigenvalues --- 0.910461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.98893772D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94702 0.05298 Iteration 1 RMS(Cart)= 0.00012870 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65949 -0.00001 0.00001 -0.00004 -0.00003 2.65946 R2 2.62611 0.00001 -0.00000 0.00003 0.00003 2.62613 R3 2.05168 0.00001 0.00000 0.00001 0.00001 2.05169 R4 2.77433 0.00002 -0.00003 0.00012 0.00009 2.77442 R5 2.66046 -0.00000 0.00000 -0.00001 -0.00001 2.66045 R6 2.58873 -0.00001 0.00001 -0.00005 -0.00003 2.58870 R7 2.72778 -0.00001 -0.00000 -0.00002 -0.00002 2.72776 R8 2.56587 0.00001 -0.00000 0.00002 0.00002 2.56589 R9 2.03980 0.00000 0.00000 0.00001 0.00001 2.03981 R10 2.58021 0.00002 0.00000 0.00003 0.00003 2.58024 R11 2.56560 0.00000 0.00000 0.00001 0.00001 2.56561 R12 2.03924 -0.00000 -0.00000 -0.00001 -0.00001 2.03923 R13 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R14 2.63457 0.00002 0.00001 0.00003 0.00004 2.63461 R15 2.04662 -0.00000 0.00000 -0.00001 -0.00001 2.04661 R16 2.63504 0.00000 0.00000 -0.00002 -0.00001 2.63502 R17 2.77349 0.00001 -0.00001 0.00004 0.00003 2.77352 R18 2.62548 0.00001 -0.00000 0.00004 0.00003 2.62551 R19 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R20 2.05193 -0.00000 0.00000 -0.00001 -0.00001 2.05192 R21 2.32764 -0.00000 0.00000 -0.00001 -0.00000 2.32764 R22 2.32765 -0.00003 0.00000 -0.00003 -0.00003 2.32762 A1 2.11343 -0.00001 -0.00001 -0.00002 -0.00003 2.11341 A2 2.08561 0.00000 -0.00001 0.00001 0.00001 2.08561 A3 2.08402 0.00001 0.00001 0.00001 0.00002 2.08404 A4 2.10494 0.00001 0.00001 0.00006 0.00008 2.10501 A5 2.06764 0.00002 0.00000 0.00003 0.00004 2.06768 A6 2.11039 -0.00002 -0.00002 -0.00010 -0.00011 2.11027 A7 2.21627 0.00003 0.00000 0.00013 0.00013 2.21639 A8 2.22974 -0.00003 -0.00002 -0.00017 -0.00019 2.22956 A9 1.83629 0.00003 0.00001 0.00004 0.00005 1.83634 A10 1.93619 -0.00002 -0.00001 -0.00002 -0.00003 1.93615 A11 2.32372 0.00000 -0.00001 0.00000 -0.00001 2.32371 A12 2.02264 0.00001 0.00002 0.00002 0.00004 2.02268 A13 1.86573 0.00000 0.00001 0.00001 0.00001 1.86574 A14 1.92851 -0.00000 -0.00000 -0.00001 -0.00001 1.92849 A15 2.01897 0.00001 0.00000 0.00003 0.00003 2.01900 A16 2.33567 -0.00000 -0.00000 -0.00002 -0.00002 2.33566 A17 1.85797 -0.00001 -0.00000 -0.00001 -0.00002 1.85795 A18 2.21485 0.00001 -0.00002 0.00006 0.00004 2.21489 A19 2.20979 -0.00000 0.00002 -0.00005 -0.00003 2.20976 A20 2.07414 0.00000 0.00001 -0.00000 0.00000 2.07414 A21 2.12331 -0.00001 -0.00001 -0.00005 -0.00006 2.12325 A22 2.08569 0.00001 0.00000 0.00005 0.00005 2.08574 A23 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A24 2.07986 -0.00000 0.00000 0.00000 0.00000 2.07986 A25 2.07973 0.00000 0.00000 -0.00000 -0.00000 2.07973 A26 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A27 2.08581 0.00000 0.00001 0.00003 0.00003 2.08585 A28 2.12344 -0.00000 -0.00001 -0.00002 -0.00003 2.12340 A29 2.11366 -0.00001 -0.00000 -0.00001 -0.00002 2.11364 A30 2.08436 0.00000 -0.00001 0.00002 0.00000 2.08436 A31 2.08494 0.00000 0.00001 -0.00000 0.00001 2.08495 A32 2.05461 0.00003 0.00001 0.00008 0.00009 2.05470 A33 2.05482 -0.00001 -0.00000 -0.00005 -0.00005 2.05477 A34 2.17375 -0.00002 -0.00001 -0.00004 -0.00004 2.17371 D1 3.12259 0.00025 -0.00005 0.00019 0.00014 3.12273 D2 0.00315 -0.00021 0.00003 0.00002 0.00005 0.00319 D3 -0.00205 0.00028 0.00003 0.00013 0.00015 -0.00189 D4 -3.12149 -0.00018 0.00011 -0.00004 0.00006 -3.12143 D5 -0.00741 0.00009 -0.00003 -0.00003 -0.00006 -0.00747 D6 -3.13855 0.00006 0.00002 0.00013 0.00015 -3.13840 D7 3.11724 0.00006 -0.00011 0.00004 -0.00007 3.11717 D8 -0.01390 0.00003 -0.00006 0.00020 0.00014 -0.01376 D9 -2.51327 -0.00126 0.00000 0.00000 -0.00000 -2.51327 D10 0.57637 -0.00069 -0.00017 -0.00007 -0.00025 0.57613 D11 0.60563 -0.00079 -0.00008 0.00018 0.00010 0.60572 D12 -2.58792 -0.00022 -0.00025 0.00010 -0.00015 -2.58806 D13 0.00500 0.00021 -0.00001 -0.00008 -0.00009 0.00491 D14 -3.11362 0.00018 0.00007 -0.00003 0.00004 -3.11359 D15 -3.11437 -0.00025 0.00007 -0.00026 -0.00018 -3.11456 D16 0.05019 -0.00028 0.00015 -0.00020 -0.00006 0.05013 D17 3.10846 0.00026 -0.00014 -0.00019 -0.00033 3.10813 D18 0.00789 0.00028 -0.00000 -0.00018 -0.00018 0.00771 D19 0.00942 -0.00021 0.00000 -0.00012 -0.00012 0.00930 D20 -3.09114 -0.00019 0.00014 -0.00012 0.00002 -3.09112 D21 -3.11145 -0.00026 0.00013 0.00017 0.00030 -3.11115 D22 0.06505 -0.00029 0.00025 0.00018 0.00042 0.06547 D23 -0.01285 0.00021 -0.00001 0.00011 0.00010 -0.01275 D24 -3.11954 0.00018 0.00010 0.00012 0.00023 -3.11932 D25 -0.00238 0.00013 0.00001 0.00009 0.00009 -0.00228 D26 3.10594 0.00011 -0.00010 0.00008 -0.00002 3.10592 D27 -0.00634 0.00002 -0.00002 -0.00001 -0.00003 -0.00636 D28 3.12750 -0.00007 -0.00005 -0.00009 -0.00014 3.12737 D29 0.01199 -0.00014 0.00002 -0.00006 -0.00005 0.01194 D30 3.11882 -0.00011 -0.00010 -0.00007 -0.00017 3.11865 D31 -3.11992 -0.00004 0.00006 0.00003 0.00009 -3.11983 D32 -0.01309 -0.00001 -0.00006 0.00002 -0.00003 -0.01313 D33 0.00374 0.00004 0.00001 0.00010 0.00011 0.00385 D34 -3.13956 -0.00000 0.00002 0.00011 0.00012 -3.13943 D35 3.13511 0.00006 -0.00004 -0.00006 -0.00010 3.13501 D36 -0.00818 0.00002 -0.00004 -0.00005 -0.00009 -0.00827 D37 0.00417 -0.00004 0.00000 -0.00015 -0.00015 0.00402 D38 3.13312 -0.00007 -0.00002 -0.00003 -0.00005 3.13307 D39 -3.13572 0.00000 0.00000 -0.00016 -0.00016 -3.13588 D40 -0.00678 -0.00003 -0.00002 -0.00004 -0.00006 -0.00684 D41 3.13757 0.00002 0.00001 0.00010 0.00011 3.13769 D42 -0.00342 0.00002 0.00001 0.00011 0.00012 -0.00330 D43 -0.00567 -0.00002 0.00001 0.00011 0.00013 -0.00555 D44 3.13651 -0.00002 0.00002 0.00012 0.00014 3.13665 D45 -0.00857 -0.00009 -0.00001 0.00015 0.00014 -0.00843 D46 3.11005 -0.00006 -0.00008 0.00009 0.00001 3.11006 D47 -3.13723 -0.00006 0.00002 0.00002 0.00003 -3.13720 D48 -0.01861 -0.00003 -0.00006 -0.00004 -0.00009 -0.01871 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000481 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.825960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4073 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4681 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4079 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3699 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3578 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0794 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3654 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3577 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0791 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3942 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4677 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3893 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0858 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2317 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2317 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.0907 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.4966 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.4056 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6041 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.4672 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.9163 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.9828 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7549 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.2117 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.9354 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.1392 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.8888 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8983 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4954 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6783 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8243 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.4537 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.9014 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.6116 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.8393 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6568 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5012 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.673 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.1671 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.1598 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.8238 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5082 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.664 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.1036 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.425 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.4584 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7205 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7327 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5468 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 178.9111 -DE/DX = 0.0002 ! ! D2 D(11,1,2,14) 0.1802 -DE/DX = -0.0002 ! ! D3 D(21,1,2,3) -0.1173 -DE/DX = 0.0003 ! ! D4 D(21,1,2,14) -178.8482 -DE/DX = -0.0002 ! ! D5 D(2,1,11,12) -0.4245 -DE/DX = 0.0001 ! ! D6 D(2,1,11,20) -179.8259 -DE/DX = 0.0001 ! ! D7 D(21,1,11,12) 178.6048 -DE/DX = 0.0001 ! ! D8 D(21,1,11,20) -0.7966 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -143.9998 -DE/DX = -0.0013 ! ! D10 D(1,2,3,7) 33.0238 -DE/DX = -0.0007 ! ! D11 D(14,2,3,4) 34.6998 -DE/DX = -0.0008 ! ! D12 D(14,2,3,7) -148.2766 -DE/DX = -0.0002 ! ! D13 D(1,2,14,13) 0.2864 -DE/DX = 0.0002 ! ! D14 D(1,2,14,15) -178.3975 -DE/DX = 0.0002 ! ! D15 D(3,2,14,13) -178.4404 -DE/DX = -0.0002 ! ! D16 D(3,2,14,15) 2.8757 -DE/DX = -0.0003 ! ! D17 D(2,3,4,5) 178.1014 -DE/DX = 0.0003 ! ! D18 D(2,3,4,10) 0.4522 -DE/DX = 0.0003 ! ! D19 D(7,3,4,5) 0.5398 -DE/DX = -0.0002 ! ! D20 D(7,3,4,10) -177.1094 -DE/DX = -0.0002 ! ! D21 D(2,3,7,6) -178.2728 -DE/DX = -0.0003 ! ! D22 D(2,3,7,8) 3.7268 -DE/DX = -0.0003 ! ! D23 D(4,3,7,6) -0.7364 -DE/DX = 0.0002 ! ! D24 D(4,3,7,8) -178.7368 -DE/DX = 0.0002 ! ! D25 D(3,4,5,6) -0.1361 -DE/DX = 0.0001 ! ! D26 D(10,4,5,6) 177.9574 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.3632 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.1927 -DE/DX = -0.0001 ! ! D29 D(5,6,7,3) 0.687 -DE/DX = -0.0001 ! ! D30 D(5,6,7,8) 178.695 -DE/DX = -0.0001 ! ! D31 D(9,6,7,3) -178.7581 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.7502 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.2141 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) -179.8833 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.6286 -DE/DX = 0.0001 ! ! D36 D(20,11,12,17) -0.4687 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.2391 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.5144 -DE/DX = -0.0001 ! ! D39 D(17,12,13,14) -179.6636 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.3883 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.7698 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.1962 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.3251 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.7089 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.491 -DE/DX = -0.0001 ! ! D46 D(12,13,14,15) 178.1925 -DE/DX = -0.0001 ! ! D47 D(16,13,14,2) -179.75 -DE/DX = -0.0001 ! ! D48 D(16,13,14,15) -1.0665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03049014 RMS(Int)= 0.01559164 Iteration 2 RMS(Cart)= 0.00157589 RMS(Int)= 0.01557331 Iteration 3 RMS(Cart)= 0.00001480 RMS(Int)= 0.01557331 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01557331 Iteration 1 RMS(Cart)= 0.01835781 RMS(Int)= 0.00895487 Iteration 2 RMS(Cart)= 0.01055974 RMS(Int)= 0.00998818 Iteration 3 RMS(Cart)= 0.00607146 RMS(Int)= 0.01134748 Iteration 4 RMS(Cart)= 0.00349014 RMS(Int)= 0.01230059 Iteration 5 RMS(Cart)= 0.00200607 RMS(Int)= 0.01289182 Iteration 6 RMS(Cart)= 0.00115299 RMS(Int)= 0.01324388 Iteration 7 RMS(Cart)= 0.00066266 RMS(Int)= 0.01344993 Iteration 8 RMS(Cart)= 0.00038085 RMS(Int)= 0.01356951 Iteration 9 RMS(Cart)= 0.00021888 RMS(Int)= 0.01363860 Iteration 10 RMS(Cart)= 0.00012579 RMS(Int)= 0.01367844 Iteration 11 RMS(Cart)= 0.00007230 RMS(Int)= 0.01370137 Iteration 12 RMS(Cart)= 0.00004155 RMS(Int)= 0.01371456 Iteration 13 RMS(Cart)= 0.00002388 RMS(Int)= 0.01372215 Iteration 14 RMS(Cart)= 0.00001372 RMS(Int)= 0.01372651 Iteration 15 RMS(Cart)= 0.00000789 RMS(Int)= 0.01372901 Iteration 16 RMS(Cart)= 0.00000453 RMS(Int)= 0.01373046 Iteration 17 RMS(Cart)= 0.00000261 RMS(Int)= 0.01373128 Iteration 18 RMS(Cart)= 0.00000150 RMS(Int)= 0.01373176 Iteration 19 RMS(Cart)= 0.00000086 RMS(Int)= 0.01373203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584255 -0.738884 0.825159 2 6 0 0.064696 0.364404 1.411846 3 6 0 1.247579 0.171570 2.259870 4 6 0 1.474418 0.722322 3.495011 5 8 0 2.628145 0.252112 4.034333 6 6 0 3.145445 -0.643319 3.143330 7 6 0 2.336260 -0.755870 2.059048 8 1 0 2.498554 -1.387398 1.196414 9 1 0 4.076459 -1.106115 3.432366 10 1 0 0.913971 1.409849 4.110878 11 6 0 -1.744931 -0.577759 0.078006 12 6 0 -2.281452 0.700794 -0.063317 13 6 0 -1.683990 1.813623 0.526523 14 6 0 -0.518816 1.637431 1.262514 15 1 0 -0.034716 2.500590 1.709451 16 1 0 -2.131514 2.791228 0.396268 17 7 0 -3.509300 0.879072 -0.847396 18 8 0 -3.964206 2.019306 -0.948332 19 8 0 -4.013636 -0.121987 -1.358233 20 1 0 -2.246701 -1.420475 -0.381631 21 1 0 -0.177377 -1.735394 0.967702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408041 0.000000 3 C 2.498586 1.468177 0.000000 4 C 3.674420 2.540669 1.371261 0.000000 5 O 4.647621 3.668968 2.249705 1.357591 0.000000 6 C 4.392460 3.674855 2.246429 2.186547 1.365021 7 C 3.170517 2.614171 1.444196 2.233789 2.236733 8 H 3.172083 3.006474 2.264124 3.283797 3.280026 9 H 5.353003 4.726434 3.318100 3.180837 2.074791 10 H 4.202104 3.016455 2.251857 1.079854 2.069929 11 C 1.389737 2.437529 3.778510 4.871380 5.955250 12 C 2.396360 2.791715 4.258090 5.173850 6.410632 13 C 2.795334 2.437608 3.780863 4.469720 5.773868 14 C 2.417113 1.408327 2.502722 3.129608 4.416498 15 H 3.402668 2.159106 2.715064 2.937336 4.189458 16 H 3.878098 3.426983 4.664106 5.185106 6.506688 17 N 3.737795 4.259402 5.725693 6.611998 7.867185 18 O 4.709241 4.953906 6.392917 7.141715 8.450386 19 O 4.111985 4.954059 6.391966 7.374657 8.563468 20 H 2.164402 3.427084 4.660700 5.785038 6.786930 21 H 1.085772 2.159865 2.708636 3.893082 4.607100 6 7 8 9 10 6 C 0.000000 7 C 1.357614 0.000000 8 H 2.182339 1.081344 0.000000 9 H 1.079124 2.244318 2.751070 0.000000 10 H 3.182943 3.305034 4.339308 4.097778 0.000000 11 C 5.772026 4.540085 4.462456 6.739397 5.223447 12 C 6.445187 5.286735 5.366183 7.477149 5.304469 13 C 6.017282 5.011321 5.309328 7.081777 4.445226 14 C 4.708089 3.809701 4.272994 5.775107 3.196537 15 H 4.696126 4.043300 4.668737 5.733979 2.802958 16 H 6.869408 5.942032 6.287978 7.933858 4.998152 17 N 7.907541 6.729861 6.738572 8.933145 6.665699 18 O 8.624292 7.512777 7.613989 9.675281 7.054337 19 O 8.472798 7.238840 7.108875 9.453464 7.519243 20 H 6.488803 5.234706 5.000876 7.391059 6.179257 21 H 4.119118 2.910134 2.708139 4.956378 4.578554 11 12 13 14 15 11 C 0.000000 12 C 1.393744 0.000000 13 C 2.433843 1.394010 0.000000 14 C 2.795261 2.396248 1.389372 0.000000 15 H 3.881067 3.380798 2.142743 1.085886 0.000000 16 H 3.405996 2.145604 1.083031 2.163891 2.491081 17 N 2.468142 1.467711 2.468360 3.737623 4.608636 18 O 3.566973 2.313739 2.723397 4.111494 4.768264 19 O 2.723515 2.313922 3.567372 4.709313 5.667486 20 H 1.083148 2.145300 3.405992 3.878091 4.963895 21 H 2.142173 3.380110 3.880728 3.402859 4.302802 16 17 18 19 20 16 H 0.000000 17 N 2.664833 0.000000 18 O 2.400536 1.231771 0.000000 19 O 3.886834 1.231839 2.180733 0.000000 20 H 4.284488 2.664397 3.886266 2.400392 0.000000 21 H 4.963416 4.607790 5.666483 4.767593 2.490376 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7781281 0.2986401 0.2752200 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.0797034263 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.010910 -0.010054 0.005694 Rot= 0.999999 0.000624 -0.000680 0.001081 Ang= 0.16 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) = -665.580483207 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002848561 -0.000001274 -0.002902237 2 6 -0.006639010 0.001201100 0.005109662 3 6 -0.000301466 -0.006638906 0.004300777 4 6 0.000925927 0.003976201 -0.002863832 5 8 -0.000359827 -0.000473923 -0.000127308 6 6 -0.000440421 -0.001095116 0.000660285 7 6 0.001055186 0.001700662 -0.001937702 8 1 0.000207197 0.000513552 -0.000267376 9 1 0.000051497 0.000044005 -0.000078551 10 1 0.000190449 0.000405860 -0.000671520 11 6 0.000015825 -0.000249794 -0.000052438 12 6 0.000227117 0.000278743 0.000127744 13 6 -0.000473040 0.000081644 -0.000297131 14 6 0.002241506 0.000225485 -0.001104948 15 1 0.000233787 -0.000070472 0.000082815 16 1 -0.000026025 -0.000001515 0.000077675 17 7 -0.000348733 0.000034382 -0.000199896 18 8 0.000075241 -0.000176092 0.000010093 19 8 0.000152048 0.000201603 0.000119613 20 1 0.000028041 0.000000591 0.000154753 21 1 0.000336140 0.000043264 -0.000140476 ------------------------------------------------------------------- Cartesian Forces: Max 0.006639010 RMS 0.001754963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003652594 RMS 0.000724581 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 20 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00407 0.01004 0.01399 0.01615 0.01728 Eigenvalues --- 0.01785 0.01803 0.02008 0.02099 0.02303 Eigenvalues --- 0.02376 0.02488 0.02706 0.02734 0.04964 Eigenvalues --- 0.05242 0.11151 0.11237 0.12327 0.13202 Eigenvalues --- 0.14817 0.15747 0.16012 0.16056 0.18357 Eigenvalues --- 0.20306 0.22133 0.22412 0.23497 0.25101 Eigenvalues --- 0.25561 0.28889 0.30104 0.33655 0.34672 Eigenvalues --- 0.35156 0.35588 0.35657 0.35868 0.36174 Eigenvalues --- 0.36228 0.36815 0.37244 0.39835 0.40590 Eigenvalues --- 0.42466 0.43555 0.44927 0.47276 0.47555 Eigenvalues --- 0.49628 0.50608 0.52424 0.54054 0.86719 Eigenvalues --- 0.910461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.57291424D-04 EMin= 4.06546589D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03690111 RMS(Int)= 0.00054612 Iteration 2 RMS(Cart)= 0.00091357 RMS(Int)= 0.00009378 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00009378 Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000935 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00001014 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.00001063 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66081 -0.00056 0.00000 -0.00214 -0.00211 2.65871 R2 2.62622 -0.00003 0.00000 0.00043 0.00043 2.62665 R3 2.05181 0.00007 0.00000 0.00020 0.00020 2.05201 R4 2.77445 0.00071 0.00000 0.00555 0.00555 2.78000 R5 2.66135 -0.00077 0.00000 -0.00294 -0.00290 2.65846 R6 2.59131 -0.00173 0.00000 -0.00501 -0.00499 2.58632 R7 2.72913 -0.00037 0.00000 -0.00231 -0.00229 2.72684 R8 2.56548 0.00021 0.00000 0.00186 0.00186 2.56733 R9 2.04063 -0.00022 0.00000 -0.00062 -0.00062 2.04001 R10 2.57952 0.00040 0.00000 0.00019 0.00017 2.57968 R11 2.56552 0.00001 0.00000 0.00120 0.00119 2.56670 R12 2.03925 0.00000 0.00000 0.00003 0.00003 2.03928 R13 2.04344 -0.00006 0.00000 -0.00026 -0.00026 2.04318 R14 2.63379 0.00056 0.00000 0.00143 0.00139 2.63519 R15 2.04685 -0.00008 0.00000 -0.00031 -0.00031 2.04655 R16 2.63430 0.00013 0.00000 -0.00040 -0.00044 2.63386 R17 2.77357 0.00015 0.00000 0.00204 0.00204 2.77561 R18 2.62553 0.00037 0.00000 0.00207 0.00207 2.62761 R19 2.04663 0.00000 0.00000 0.00001 0.00001 2.04664 R20 2.05203 0.00008 0.00000 -0.00020 -0.00020 2.05183 R21 2.32771 -0.00019 0.00000 -0.00048 -0.00048 2.32723 R22 2.32784 -0.00028 0.00000 -0.00073 -0.00073 2.32711 A1 2.11541 -0.00056 0.00000 -0.00355 -0.00350 2.11192 A2 2.08487 0.00008 0.00000 -0.00094 -0.00097 2.08390 A3 2.08284 0.00048 0.00000 0.00450 0.00447 2.08731 A4 2.10492 -0.00026 0.00000 -0.00036 -0.00083 2.10409 A5 2.06365 0.00118 0.00000 0.00719 0.00688 2.07054 A6 2.11039 -0.00074 0.00000 -0.00224 -0.00271 2.10768 A7 2.21529 -0.00095 0.00000 -0.00128 -0.00159 2.21370 A8 2.22860 -0.00011 0.00000 0.00013 -0.00018 2.22842 A9 1.83224 0.00129 0.00000 0.00615 0.00588 1.83812 A10 1.93832 -0.00063 0.00000 -0.00306 -0.00306 1.93525 A11 2.32344 -0.00007 0.00000 -0.00150 -0.00150 2.32195 A12 2.02085 0.00068 0.00000 0.00468 0.00468 2.02553 A13 1.86498 0.00027 0.00000 0.00094 0.00087 1.86584 A14 1.92818 -0.00028 0.00000 0.00031 0.00022 1.92840 A15 2.01911 0.00019 0.00000 0.00015 0.00014 2.01926 A16 2.33587 0.00010 0.00000 -0.00038 -0.00039 2.33548 A17 1.85982 -0.00055 0.00000 -0.00284 -0.00286 1.85696 A18 2.21320 0.00017 0.00000 -0.00049 -0.00049 2.21270 A19 2.20942 0.00040 0.00000 0.00354 0.00355 2.21297 A20 2.07416 -0.00010 0.00000 -0.00079 -0.00081 2.07334 A21 2.12332 -0.00003 0.00000 0.00030 0.00031 2.12363 A22 2.08560 0.00014 0.00000 0.00052 0.00053 2.08613 A23 2.12284 0.00021 0.00000 0.00252 0.00246 2.12529 A24 2.08018 -0.00009 0.00000 -0.00127 -0.00125 2.07893 A25 2.08016 -0.00011 0.00000 -0.00123 -0.00120 2.07896 A26 2.07412 -0.00025 0.00000 -0.00119 -0.00121 2.07291 A27 2.08587 0.00015 0.00000 0.00050 0.00051 2.08638 A28 2.12318 0.00010 0.00000 0.00067 0.00068 2.12386 A29 2.11562 -0.00045 0.00000 -0.00338 -0.00332 2.11230 A30 2.08308 -0.00001 0.00000 -0.00085 -0.00088 2.08219 A31 2.08415 0.00047 0.00000 0.00440 0.00436 2.08851 A32 2.05462 0.00003 0.00000 0.00048 0.00048 2.05510 A33 2.05481 -0.00007 0.00000 -0.00051 -0.00051 2.05430 A34 2.17375 0.00003 0.00000 0.00003 0.00003 2.17378 D1 3.08221 0.00103 0.00000 0.02711 0.02720 3.10941 D2 0.03839 -0.00107 0.00000 -0.02566 -0.02574 0.01265 D3 -0.04739 0.00111 0.00000 0.02671 0.02679 -0.02060 D4 -3.09121 -0.00099 0.00000 -0.02605 -0.02615 -3.11736 D5 -0.02277 0.00048 0.00000 0.01117 0.01115 -0.01163 D6 3.13488 0.00035 0.00000 0.00916 0.00914 -3.13916 D7 3.10684 0.00040 0.00000 0.01153 0.01152 3.11836 D8 -0.01869 0.00026 0.00000 0.00952 0.00951 -0.00918 D9 -2.30384 -0.00365 0.00000 0.00000 0.00001 -2.30383 D10 0.69086 -0.00115 0.00000 0.05224 0.05222 0.74308 D11 0.73734 -0.00138 0.00000 0.05472 0.05462 0.79197 D12 -2.55115 0.00112 0.00000 0.10696 0.10684 -2.44431 D13 -0.03030 0.00108 0.00000 0.02530 0.02537 -0.00493 D14 3.13930 0.00088 0.00000 0.01793 0.01801 -3.12588 D15 -3.07380 -0.00106 0.00000 -0.02776 -0.02780 -3.10159 D16 0.09580 -0.00126 0.00000 -0.03513 -0.03515 0.06065 D17 3.06410 0.00037 0.00000 0.01575 0.01578 3.07988 D18 -0.03851 0.00074 0.00000 0.01126 0.01130 -0.02720 D19 0.04270 -0.00162 0.00000 -0.02670 -0.02676 0.01595 D20 -3.05991 -0.00125 0.00000 -0.03119 -0.03123 -3.09114 D21 -3.06665 -0.00023 0.00000 -0.01506 -0.01513 -3.08178 D22 0.11460 -0.00077 0.00000 -0.02082 -0.02087 0.09373 D23 -0.04648 0.00170 0.00000 0.02770 0.02776 -0.01872 D24 3.13477 0.00117 0.00000 0.02194 0.02202 -3.12639 D25 -0.02255 0.00092 0.00000 0.01553 0.01551 -0.00704 D26 3.08745 0.00061 0.00000 0.01905 0.01903 3.10648 D27 -0.00908 0.00026 0.00000 0.00342 0.00343 -0.00565 D28 3.13781 -0.00046 0.00000 -0.01031 -0.01029 3.12752 D29 0.03489 -0.00127 0.00000 -0.01969 -0.01966 0.01523 D30 3.13694 -0.00074 0.00000 -0.01407 -0.01404 3.12290 D31 -3.11332 -0.00038 0.00000 -0.00253 -0.00253 -3.11585 D32 -0.01127 0.00015 0.00000 0.00309 0.00310 -0.00818 D33 -0.00180 0.00017 0.00000 0.00468 0.00467 0.00286 D34 -3.13839 -0.00002 0.00000 0.00035 0.00034 -3.13804 D35 3.12408 0.00031 0.00000 0.00665 0.00663 3.13071 D36 -0.01250 0.00011 0.00000 0.00231 0.00230 -0.01020 D37 0.00965 -0.00017 0.00000 -0.00502 -0.00502 0.00463 D38 -3.13917 -0.00030 0.00000 -0.00729 -0.00727 3.13675 D39 -3.13695 0.00003 0.00000 -0.00069 -0.00069 -3.13764 D40 -0.00259 -0.00010 0.00000 -0.00296 -0.00294 -0.00553 D41 3.13442 0.00010 0.00000 0.00217 0.00216 3.13658 D42 -0.00657 0.00008 0.00000 0.00206 0.00205 -0.00452 D43 -0.00228 -0.00009 0.00000 -0.00207 -0.00206 -0.00435 D44 3.13991 -0.00011 0.00000 -0.00218 -0.00217 3.13774 D45 0.00689 -0.00049 0.00000 -0.01044 -0.01041 -0.00351 D46 3.12046 -0.00030 0.00000 -0.00315 -0.00311 3.11736 D47 -3.12731 -0.00036 0.00000 -0.00812 -0.00810 -3.13541 D48 -0.01374 -0.00017 0.00000 -0.00083 -0.00080 -0.01454 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.125859 0.001800 NO RMS Displacement 0.036942 0.001200 NO Predicted change in Energy=-2.875623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614242 -0.754951 0.859769 2 6 0 0.033461 0.346287 1.449004 3 6 0 1.226683 0.151498 2.287131 4 6 0 1.459122 0.693177 3.522315 5 8 0 2.630377 0.237502 4.038305 6 6 0 3.160295 -0.623056 3.120618 7 6 0 2.345049 -0.725975 2.039137 8 1 0 2.517049 -1.320796 1.152792 9 1 0 4.109987 -1.062188 3.384797 10 1 0 0.894515 1.366134 4.149791 11 6 0 -1.764123 -0.585481 0.097501 12 6 0 -2.278919 0.700293 -0.064826 13 6 0 -1.669780 1.812976 0.512669 14 6 0 -0.515011 1.628618 1.264951 15 1 0 -0.015869 2.487866 1.702523 16 1 0 -2.098032 2.795861 0.359377 17 7 0 -3.496265 0.886902 -0.865193 18 8 0 -3.932021 2.032222 -0.987630 19 8 0 -4.010532 -0.113300 -1.366790 20 1 0 -2.272648 -1.425575 -0.359117 21 1 0 -0.214467 -1.752912 1.012689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406927 0.000000 3 C 2.499604 1.471115 0.000000 4 C 3.672203 2.539973 1.368622 0.000000 5 O 4.649259 3.668827 2.245966 1.358574 0.000000 6 C 4.401814 3.675733 2.243544 2.188109 1.365109 7 C 3.185773 2.615616 1.442983 2.235772 2.237492 8 H 3.195470 3.005848 2.262613 3.284804 3.281359 9 H 5.365492 4.727490 3.315319 3.182342 2.074973 10 H 4.195187 3.012598 2.248372 1.079526 2.073513 11 C 1.389964 2.434350 3.779225 4.873770 5.959771 12 C 2.396614 2.786414 4.257009 5.180790 6.414908 13 C 2.798015 2.434939 3.781365 4.483520 5.779583 14 C 2.419798 1.406794 2.502047 3.141329 4.418163 15 H 3.403549 2.157096 2.710041 2.950958 4.186005 16 H 3.880759 3.425048 4.665043 5.203730 6.514412 17 N 3.738614 4.255201 5.725750 6.621452 7.874120 18 O 4.710507 4.950213 6.393232 7.155213 8.458493 19 O 4.111455 4.949121 6.391375 7.380439 8.569702 20 H 2.164655 3.424462 4.662093 5.786255 6.792850 21 H 1.085878 2.158351 2.707008 3.883617 4.605349 6 7 8 9 10 6 C 0.000000 7 C 1.358241 0.000000 8 H 2.184707 1.081204 0.000000 9 H 1.079140 2.244737 2.754300 0.000000 10 H 3.185880 3.306936 4.339840 4.101368 0.000000 11 C 5.778455 4.546975 4.470209 6.748239 5.224769 12 C 6.440757 5.276550 5.344970 7.471570 5.317615 13 C 6.005437 4.989512 5.268759 7.065507 4.472575 14 C 4.692698 3.784630 4.231432 5.755415 3.221485 15 H 4.666567 4.002002 4.606928 5.696983 2.841866 16 H 6.852988 5.913196 6.235010 7.910575 5.036536 17 N 7.904205 6.719930 6.716111 8.928406 6.682715 18 O 8.615634 7.494703 7.577245 9.662680 7.080411 19 O 8.474517 7.236651 7.100399 9.456257 7.528670 20 H 6.501497 5.250161 5.023749 7.408574 6.176959 21 H 4.136298 2.942672 2.769031 4.980451 4.560669 11 12 13 14 15 11 C 0.000000 12 C 1.394481 0.000000 13 C 2.435951 1.393777 0.000000 14 C 2.797401 2.396135 1.390469 0.000000 15 H 3.883033 3.382357 2.146311 1.085781 0.000000 16 H 3.407865 2.145711 1.083033 2.165288 2.496859 17 N 2.468807 1.468790 2.468231 3.738386 4.611877 18 O 3.567864 2.314811 2.723362 4.112538 4.772922 19 O 2.722766 2.314201 3.566795 4.709459 5.669575 20 H 1.082985 2.146151 3.407591 3.880075 4.965726 21 H 2.145204 3.382487 3.883750 3.404220 4.301106 16 17 18 19 20 16 H 0.000000 17 N 2.664348 0.000000 18 O 2.400227 1.231515 0.000000 19 O 3.885940 1.231453 2.180181 0.000000 20 H 4.285703 2.664753 3.886503 2.399523 0.000000 21 H 4.966485 4.611428 5.669985 4.770782 2.495017 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7826402 0.2982040 0.2755169 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.0412112887 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.11D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001949 -0.009552 0.004347 Rot= 0.999998 0.000837 0.001074 0.001378 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.580769382 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001539597 0.000210740 -0.002107288 2 6 -0.001437534 0.001170093 0.002611663 3 6 -0.001421109 -0.003723917 0.000677319 4 6 0.001174155 0.002205128 -0.001188612 5 8 0.000095975 0.000027729 -0.000018693 6 6 -0.000052336 0.000087633 -0.000025859 7 6 0.000090164 0.000077673 0.000050638 8 1 -0.000018526 0.000004441 0.000021469 9 1 -0.000000161 -0.000006389 0.000035948 10 1 0.000056775 -0.000034006 0.000025575 11 6 -0.000010341 0.000059303 0.000133078 12 6 -0.000043894 -0.000049044 -0.000073975 13 6 0.000105219 0.000069183 0.000139089 14 6 -0.000061001 -0.000058073 -0.000221658 15 1 -0.000016417 0.000038001 -0.000003240 16 1 -0.000015744 -0.000013646 -0.000010194 17 7 0.000034617 -0.000004241 0.000001604 18 8 0.000086553 0.000032177 0.000065810 19 8 -0.000047175 -0.000115353 -0.000048429 20 1 -0.000002826 0.000007273 -0.000048965 21 1 -0.000055991 0.000015297 -0.000015279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003723917 RMS 0.000809859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002483954 RMS 0.000377244 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 20 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-04 DEPred=-2.88D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.8300D+00 5.1370D-01 Trust test= 9.95D-01 RLast= 1.71D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00958 0.01399 0.01609 0.01723 Eigenvalues --- 0.01786 0.01808 0.02014 0.02107 0.02306 Eigenvalues --- 0.02372 0.02488 0.02706 0.02734 0.05033 Eigenvalues --- 0.05237 0.11153 0.11241 0.12329 0.13211 Eigenvalues --- 0.14855 0.15748 0.16014 0.16059 0.18400 Eigenvalues --- 0.20489 0.22145 0.22415 0.23534 0.25145 Eigenvalues --- 0.25616 0.28903 0.30148 0.33700 0.34695 Eigenvalues --- 0.35157 0.35588 0.35658 0.35873 0.36175 Eigenvalues --- 0.36228 0.36809 0.37245 0.39838 0.40589 Eigenvalues --- 0.42480 0.43588 0.45001 0.47271 0.47558 Eigenvalues --- 0.49635 0.50645 0.52424 0.54056 0.86729 Eigenvalues --- 0.910501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46817459D-06 EMin= 4.06553613D-03 Quartic linear search produced a step of 0.03317. Iteration 1 RMS(Cart)= 0.00400100 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65871 0.00001 -0.00007 0.00009 0.00002 2.65873 R2 2.62665 -0.00006 0.00001 -0.00012 -0.00010 2.62655 R3 2.05201 -0.00004 0.00001 -0.00007 -0.00006 2.05195 R4 2.78000 -0.00012 0.00018 -0.00059 -0.00041 2.77960 R5 2.65846 0.00001 -0.00010 0.00013 0.00003 2.65849 R6 2.58632 0.00006 -0.00017 0.00029 0.00013 2.58645 R7 2.72684 -0.00001 -0.00008 0.00006 -0.00002 2.72683 R8 2.56733 0.00001 0.00006 -0.00002 0.00005 2.56738 R9 2.04001 -0.00004 -0.00002 -0.00007 -0.00009 2.03992 R10 2.57968 -0.00008 0.00001 -0.00018 -0.00018 2.57950 R11 2.56670 -0.00000 0.00004 -0.00008 -0.00004 2.56666 R12 2.03928 0.00001 0.00000 0.00004 0.00004 2.03931 R13 2.04318 -0.00002 -0.00001 -0.00004 -0.00005 2.04313 R14 2.63519 -0.00010 0.00005 -0.00028 -0.00023 2.63495 R15 2.04655 0.00002 -0.00001 0.00006 0.00005 2.04660 R16 2.63386 0.00005 -0.00001 0.00020 0.00018 2.63404 R17 2.77561 -0.00008 0.00007 -0.00029 -0.00023 2.77538 R18 2.62761 -0.00011 0.00007 -0.00033 -0.00026 2.62734 R19 2.04664 -0.00000 0.00000 -0.00003 -0.00002 2.04661 R20 2.05183 0.00002 -0.00001 0.00010 0.00009 2.05192 R21 2.32723 -0.00001 -0.00002 0.00002 0.00000 2.32723 R22 2.32711 0.00013 -0.00002 0.00017 0.00014 2.32725 A1 2.11192 -0.00001 -0.00012 0.00015 0.00004 2.11196 A2 2.08390 0.00005 -0.00003 0.00032 0.00028 2.08419 A3 2.08731 -0.00004 0.00015 -0.00048 -0.00033 2.08698 A4 2.10409 -0.00012 -0.00003 -0.00050 -0.00054 2.10354 A5 2.07054 -0.00000 0.00023 -0.00037 -0.00016 2.07038 A6 2.10768 0.00016 -0.00009 0.00090 0.00080 2.10848 A7 2.21370 -0.00002 -0.00005 -0.00008 -0.00015 2.21355 A8 2.22842 0.00014 -0.00001 0.00082 0.00079 2.22921 A9 1.83812 -0.00005 0.00020 -0.00040 -0.00021 1.83791 A10 1.93525 0.00002 -0.00010 0.00025 0.00015 1.93540 A11 2.32195 0.00004 -0.00005 0.00034 0.00029 2.32223 A12 2.02553 -0.00007 0.00016 -0.00058 -0.00042 2.02511 A13 1.86584 -0.00002 0.00003 -0.00014 -0.00012 1.86572 A14 1.92840 0.00004 0.00001 0.00009 0.00009 1.92849 A15 2.01926 -0.00005 0.00000 -0.00016 -0.00015 2.01910 A16 2.33548 0.00001 -0.00001 0.00009 0.00007 2.33555 A17 1.85696 0.00001 -0.00009 0.00019 0.00010 1.85706 A18 2.21270 -0.00001 -0.00002 -0.00004 -0.00006 2.21265 A19 2.21297 -0.00000 0.00012 -0.00015 -0.00003 2.21294 A20 2.07334 0.00001 -0.00003 0.00010 0.00007 2.07342 A21 2.12363 0.00002 0.00001 0.00014 0.00015 2.12378 A22 2.08613 -0.00003 0.00002 -0.00023 -0.00021 2.08592 A23 2.12529 0.00001 0.00008 -0.00012 -0.00004 2.12525 A24 2.07893 0.00000 -0.00004 0.00004 0.00000 2.07893 A25 2.07896 -0.00001 -0.00004 0.00008 0.00004 2.07900 A26 2.07291 -0.00001 -0.00004 -0.00002 -0.00006 2.07285 A27 2.08638 -0.00002 0.00002 -0.00020 -0.00018 2.08620 A28 2.12386 0.00003 0.00002 0.00021 0.00024 2.12409 A29 2.11230 0.00000 -0.00011 0.00026 0.00015 2.11245 A30 2.08219 0.00004 -0.00003 0.00013 0.00010 2.08229 A31 2.08851 -0.00004 0.00014 -0.00039 -0.00024 2.08827 A32 2.05510 -0.00017 0.00002 -0.00054 -0.00053 2.05458 A33 2.05430 0.00007 -0.00002 0.00030 0.00028 2.05458 A34 2.17378 0.00010 0.00000 0.00025 0.00025 2.17403 D1 3.10941 0.00050 0.00090 0.00075 0.00166 3.11107 D2 0.01265 -0.00044 -0.00085 -0.00007 -0.00093 0.01172 D3 -0.02060 0.00057 0.00089 0.00140 0.00229 -0.01830 D4 -3.11736 -0.00037 -0.00087 0.00058 -0.00029 -3.11765 D5 -0.01163 0.00020 0.00037 0.00027 0.00064 -0.01098 D6 -3.13916 0.00010 0.00030 -0.00115 -0.00085 -3.14001 D7 3.11836 0.00013 0.00038 -0.00037 0.00001 3.11837 D8 -0.00918 0.00003 0.00032 -0.00180 -0.00148 -0.01066 D9 -2.30383 -0.00248 0.00000 0.00000 -0.00000 -2.30383 D10 0.74308 -0.00130 0.00173 0.00539 0.00712 0.75020 D11 0.79197 -0.00153 0.00181 0.00081 0.00262 0.79458 D12 -2.44431 -0.00034 0.00354 0.00620 0.00974 -2.43457 D13 -0.00493 0.00044 0.00084 0.00033 0.00117 -0.00376 D14 -3.12588 0.00037 0.00060 0.00007 0.00067 -3.12521 D15 -3.10159 -0.00049 -0.00092 -0.00046 -0.00139 -3.10298 D16 0.06065 -0.00056 -0.00117 -0.00072 -0.00189 0.05875 D17 3.07988 0.00061 0.00052 0.00519 0.00571 3.08559 D18 -0.02720 0.00059 0.00037 0.00487 0.00525 -0.02196 D19 0.01595 -0.00037 -0.00089 0.00072 -0.00017 0.01578 D20 -3.09114 -0.00039 -0.00104 0.00040 -0.00064 -3.09178 D21 -3.08178 -0.00060 -0.00050 -0.00516 -0.00566 -3.08744 D22 0.09373 -0.00064 -0.00069 -0.00528 -0.00597 0.08776 D23 -0.01872 0.00038 0.00092 -0.00069 0.00023 -0.01848 D24 -3.12639 0.00034 0.00073 -0.00081 -0.00007 -3.12647 D25 -0.00704 0.00022 0.00051 -0.00047 0.00004 -0.00700 D26 3.10648 0.00023 0.00063 -0.00019 0.00044 3.10692 D27 -0.00565 0.00005 0.00011 -0.00000 0.00011 -0.00554 D28 3.12752 -0.00011 -0.00034 0.00114 0.00080 3.12833 D29 0.01523 -0.00027 -0.00065 0.00044 -0.00021 0.01502 D30 3.12290 -0.00023 -0.00047 0.00056 0.00009 3.12300 D31 -3.11585 -0.00008 -0.00008 -0.00099 -0.00107 -3.11692 D32 -0.00818 -0.00004 0.00010 -0.00087 -0.00077 -0.00894 D33 0.00286 0.00005 0.00015 -0.00074 -0.00059 0.00227 D34 -3.13804 -0.00003 0.00001 -0.00081 -0.00080 -3.13884 D35 3.13071 0.00015 0.00022 0.00066 0.00087 3.13158 D36 -0.01020 0.00006 0.00008 0.00059 0.00067 -0.00953 D37 0.00463 -0.00005 -0.00017 0.00099 0.00082 0.00546 D38 3.13675 -0.00013 -0.00024 0.00023 -0.00001 3.13674 D39 -3.13764 0.00003 -0.00002 0.00105 0.00103 -3.13661 D40 -0.00553 -0.00004 -0.00010 0.00030 0.00020 -0.00533 D41 3.13658 0.00004 0.00007 -0.00039 -0.00032 3.13626 D42 -0.00452 0.00004 0.00007 -0.00041 -0.00034 -0.00486 D43 -0.00435 -0.00004 -0.00007 -0.00045 -0.00052 -0.00487 D44 3.13774 -0.00004 -0.00007 -0.00047 -0.00054 3.13720 D45 -0.00351 -0.00020 -0.00035 -0.00077 -0.00111 -0.00463 D46 3.11736 -0.00013 -0.00010 -0.00050 -0.00061 3.11675 D47 -3.13541 -0.00012 -0.00027 0.00000 -0.00026 -3.13568 D48 -0.01454 -0.00005 -0.00003 0.00027 0.00024 -0.01430 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.013116 0.001800 NO RMS Displacement 0.003999 0.001200 NO Predicted change in Energy=-2.060782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617624 -0.756311 0.863178 2 6 0 0.031093 0.344539 1.452047 3 6 0 1.224225 0.148226 2.289569 4 6 0 1.457593 0.689543 3.524811 5 8 0 2.631963 0.238156 4.037541 6 6 0 3.163065 -0.619175 3.117662 7 6 0 2.345728 -0.724193 2.037992 8 1 0 2.518040 -1.317403 1.150661 9 1 0 4.114834 -1.055248 3.379500 10 1 0 0.892268 1.359787 4.154457 11 6 0 -1.766478 -0.585946 0.099662 12 6 0 -2.278900 0.700338 -0.065050 13 6 0 -1.668706 1.812816 0.511960 14 6 0 -0.514894 1.627551 1.265226 15 1 0 -0.014758 2.486747 1.701884 16 1 0 -2.095239 2.796124 0.356695 17 7 0 -3.494533 0.887915 -0.867572 18 8 0 -3.927959 2.033965 -0.991453 19 8 0 -4.009654 -0.111889 -1.369275 20 1 0 -2.275421 -1.425587 -0.357390 21 1 0 -0.220011 -1.754853 1.017706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406937 0.000000 3 C 2.499037 1.470900 0.000000 4 C 3.671690 2.539741 1.368688 0.000000 5 O 4.650308 3.668873 2.246157 1.358598 0.000000 6 C 4.403988 3.675904 2.243600 2.187955 1.365014 7 C 3.187895 2.615924 1.442975 2.235636 2.237464 8 H 3.198415 3.006292 2.262551 3.284657 3.281284 9 H 5.368184 4.727729 3.315406 3.182191 2.074805 10 H 4.194063 3.012536 2.248529 1.079478 2.073226 11 C 1.389909 2.434339 3.778757 4.873720 5.960899 12 C 2.396512 2.786439 4.256870 5.181563 6.415718 13 C 2.797953 2.434936 3.781508 4.484725 5.779709 14 C 2.419709 1.406812 2.502442 3.142655 4.418015 15 H 3.403572 2.157215 2.710929 2.953103 4.185282 16 H 3.880679 3.425106 4.665427 5.205502 6.514466 17 N 3.738393 4.255106 5.725501 6.622381 7.875042 18 O 4.709948 4.949640 6.392661 7.155996 8.458622 19 O 4.111568 4.949325 6.391267 7.381406 8.571305 20 H 2.164719 3.424531 4.661631 5.786247 6.794548 21 H 1.085846 2.158507 2.706504 3.882654 4.607087 6 7 8 9 10 6 C 0.000000 7 C 1.358218 0.000000 8 H 2.184645 1.081178 0.000000 9 H 1.079159 2.244766 2.754306 0.000000 10 H 3.185554 3.306803 4.339732 4.100961 0.000000 11 C 5.780123 4.548239 4.471769 6.750364 5.224574 12 C 6.440943 5.276292 5.344143 7.471736 5.319344 13 C 6.004188 4.988073 5.266408 7.063845 4.475669 14 C 4.691127 3.782991 4.229014 5.753428 3.224819 15 H 4.663661 3.999375 4.603310 5.693299 2.847429 16 H 6.851056 5.911141 6.231679 7.907934 5.040958 17 N 7.904241 6.719364 6.714739 8.928380 6.684869 18 O 8.614325 7.492938 7.574379 9.661003 7.083043 19 O 8.475721 7.237076 7.100291 9.457700 7.530358 20 H 6.504108 5.252126 5.026250 7.411940 6.176514 21 H 4.140626 2.947247 2.775962 4.985820 4.558219 11 12 13 14 15 11 C 0.000000 12 C 1.394357 0.000000 13 C 2.435899 1.393874 0.000000 14 C 2.797243 2.396054 1.390330 0.000000 15 H 3.882921 3.382255 2.146077 1.085829 0.000000 16 H 3.407719 2.145675 1.083020 2.165291 2.496728 17 N 2.468599 1.468670 2.468237 3.738200 4.611638 18 O 3.567417 2.314342 2.722752 4.111787 4.772025 19 O 2.722930 2.314352 3.567012 4.709522 5.669579 20 H 1.083013 2.145934 3.407511 3.879947 4.965639 21 H 2.144926 3.382210 3.883653 3.404244 4.301325 16 17 18 19 20 16 H 0.000000 17 N 2.664230 0.000000 18 O 2.399428 1.231518 0.000000 19 O 3.885936 1.231529 2.180393 0.000000 20 H 4.285468 2.664360 3.886055 2.399433 0.000000 21 H 4.966368 4.610964 5.669280 4.770577 2.494797 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7834337 0.2981483 0.2755296 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.0397769304 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.11D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000591 -0.000615 -0.000020 Rot= 1.000000 0.000091 0.000103 0.000132 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) = -665.580771351 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001450182 0.000202064 -0.002019799 2 6 -0.001533239 0.000908179 0.002334265 3 6 -0.001126508 -0.003304733 0.000889780 4 6 0.001176935 0.002211237 -0.001200565 5 8 0.000008778 -0.000034401 -0.000011641 6 6 -0.000000068 0.000018719 0.000026246 7 6 0.000012814 0.000001836 -0.000012373 8 1 -0.000012742 0.000001912 -0.000002374 9 1 -0.000000560 0.000000971 0.000001144 10 1 0.000010727 0.000007524 0.000006317 11 6 -0.000002733 0.000000392 -0.000004922 12 6 -0.000008479 -0.000007468 -0.000000442 13 6 0.000003028 -0.000010078 -0.000022624 14 6 0.000036836 -0.000008747 0.000011555 15 1 -0.000010839 -0.000006557 0.000004546 16 1 0.000002767 -0.000000323 0.000005061 17 7 0.000006842 0.000005647 0.000012747 18 8 -0.000010107 0.000000434 -0.000008333 19 8 0.000000111 0.000001589 -0.000000760 20 1 -0.000006901 0.000000493 -0.000000205 21 1 0.000003156 0.000011312 -0.000007624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304733 RMS 0.000751214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436135 RMS 0.000366718 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 20 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.97D-06 DEPred=-2.06D-06 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 1.8300D+00 5.3061D-02 Trust test= 9.55D-01 RLast= 1.77D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00407 0.00963 0.01390 0.01609 0.01730 Eigenvalues --- 0.01786 0.01810 0.02012 0.02105 0.02302 Eigenvalues --- 0.02372 0.02496 0.02720 0.02732 0.05069 Eigenvalues --- 0.05244 0.11162 0.11255 0.12326 0.13215 Eigenvalues --- 0.14823 0.15728 0.16003 0.16067 0.18476 Eigenvalues --- 0.20623 0.22145 0.22423 0.23602 0.25160 Eigenvalues --- 0.25619 0.28906 0.30240 0.33839 0.34775 Eigenvalues --- 0.35156 0.35596 0.35668 0.35871 0.36175 Eigenvalues --- 0.36229 0.36800 0.37256 0.39839 0.40628 Eigenvalues --- 0.42487 0.43556 0.44953 0.47256 0.47547 Eigenvalues --- 0.49627 0.50652 0.52424 0.54062 0.86710 Eigenvalues --- 0.910651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.91149088D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98243 0.01757 Iteration 1 RMS(Cart)= 0.00012777 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65873 0.00001 -0.00000 0.00003 0.00003 2.65876 R2 2.62655 0.00001 0.00000 0.00003 0.00003 2.62658 R3 2.05195 -0.00001 0.00000 -0.00003 -0.00003 2.05192 R4 2.77960 0.00003 0.00001 0.00010 0.00010 2.77970 R5 2.65849 -0.00004 -0.00000 -0.00007 -0.00007 2.65842 R6 2.58645 -0.00001 -0.00000 -0.00000 -0.00001 2.58644 R7 2.72683 -0.00001 0.00000 0.00000 0.00000 2.72683 R8 2.56738 0.00002 -0.00000 0.00003 0.00003 2.56741 R9 2.03992 0.00000 0.00000 0.00001 0.00001 2.03993 R10 2.57950 -0.00001 0.00000 -0.00006 -0.00006 2.57945 R11 2.56666 0.00002 0.00000 0.00002 0.00002 2.56668 R12 2.03931 -0.00000 -0.00000 -0.00000 -0.00000 2.03931 R13 2.04313 -0.00000 0.00000 -0.00001 -0.00000 2.04312 R14 2.63495 0.00000 0.00000 -0.00002 -0.00001 2.63494 R15 2.04660 0.00000 -0.00000 0.00001 0.00001 2.04661 R16 2.63404 0.00001 -0.00000 -0.00000 -0.00000 2.63404 R17 2.77538 0.00000 0.00000 0.00001 0.00001 2.77539 R18 2.62734 0.00001 0.00000 0.00002 0.00002 2.62737 R19 2.04661 -0.00000 0.00000 -0.00001 -0.00001 2.04661 R20 2.05192 -0.00001 -0.00000 -0.00002 -0.00003 2.05189 R21 2.32723 0.00000 -0.00000 0.00000 0.00000 2.32724 R22 2.32725 -0.00000 -0.00000 0.00000 -0.00000 2.32725 A1 2.11196 -0.00002 -0.00000 0.00000 0.00000 2.11196 A2 2.08419 0.00000 -0.00000 -0.00001 -0.00001 2.08417 A3 2.08698 0.00001 0.00001 0.00001 0.00001 2.08699 A4 2.10354 0.00001 0.00001 0.00005 0.00005 2.10360 A5 2.07038 0.00003 0.00000 0.00002 0.00002 2.07040 A6 2.10848 -0.00002 -0.00001 -0.00006 -0.00007 2.10841 A7 2.21355 0.00002 0.00000 0.00006 0.00006 2.21361 A8 2.22921 -0.00000 -0.00001 -0.00007 -0.00008 2.22913 A9 1.83791 0.00004 0.00000 0.00001 0.00002 1.83793 A10 1.93540 -0.00003 -0.00000 -0.00003 -0.00004 1.93537 A11 2.32223 0.00002 -0.00001 0.00010 0.00010 2.32233 A12 2.02511 0.00001 0.00001 -0.00007 -0.00006 2.02505 A13 1.86572 0.00002 0.00000 0.00003 0.00003 1.86576 A14 1.92849 0.00000 -0.00000 -0.00001 -0.00001 1.92849 A15 2.01910 -0.00000 0.00000 -0.00001 -0.00001 2.01909 A16 2.33555 -0.00000 -0.00000 0.00002 0.00002 2.33557 A17 1.85706 -0.00002 -0.00000 -0.00000 -0.00001 1.85705 A18 2.21265 0.00001 0.00000 -0.00008 -0.00008 2.21257 A19 2.21294 0.00002 0.00000 0.00009 0.00009 2.21303 A20 2.07342 -0.00000 -0.00000 -0.00002 -0.00002 2.07340 A21 2.12378 0.00001 -0.00000 0.00004 0.00004 2.12382 A22 2.08592 -0.00000 0.00000 -0.00002 -0.00002 2.08590 A23 2.12525 0.00000 0.00000 -0.00001 -0.00001 2.12524 A24 2.07893 -0.00000 -0.00000 0.00001 0.00001 2.07894 A25 2.07900 0.00000 -0.00000 0.00000 0.00000 2.07900 A26 2.07285 0.00001 0.00000 0.00004 0.00004 2.07289 A27 2.08620 -0.00000 0.00000 0.00000 0.00001 2.08620 A28 2.12409 -0.00001 -0.00000 -0.00004 -0.00004 2.12405 A29 2.11245 -0.00002 -0.00000 -0.00003 -0.00003 2.11242 A30 2.08229 0.00001 -0.00000 0.00003 0.00003 2.08232 A31 2.08827 0.00001 0.00000 0.00000 0.00001 2.08827 A32 2.05458 0.00002 0.00001 0.00004 0.00005 2.05463 A33 2.05458 -0.00001 -0.00000 -0.00002 -0.00003 2.05455 A34 2.17403 -0.00001 -0.00000 -0.00002 -0.00002 2.17401 D1 3.11107 0.00047 -0.00003 0.00002 -0.00001 3.11106 D2 0.01172 -0.00041 0.00002 -0.00015 -0.00014 0.01158 D3 -0.01830 0.00053 -0.00004 -0.00010 -0.00014 -0.01844 D4 -3.11765 -0.00036 0.00001 -0.00027 -0.00027 -3.11792 D5 -0.01098 0.00018 -0.00001 0.00013 0.00012 -0.01086 D6 -3.14001 0.00012 0.00001 0.00011 0.00013 -3.13988 D7 3.11837 0.00012 -0.00000 0.00025 0.00025 3.11862 D8 -0.01066 0.00006 0.00003 0.00023 0.00026 -0.01040 D9 -2.30383 -0.00244 0.00000 0.00000 -0.00000 -2.30383 D10 0.75020 -0.00134 -0.00013 -0.00000 -0.00013 0.75007 D11 0.79458 -0.00153 -0.00005 0.00018 0.00013 0.79472 D12 -2.43457 -0.00043 -0.00017 0.00018 0.00001 -2.43456 D13 -0.00376 0.00041 -0.00002 0.00002 -0.00000 -0.00377 D14 -3.12521 0.00035 -0.00001 -0.00017 -0.00019 -3.12539 D15 -3.10298 -0.00048 0.00002 -0.00016 -0.00014 -3.10312 D16 0.05875 -0.00054 0.00003 -0.00035 -0.00032 0.05843 D17 3.08559 0.00050 -0.00010 -0.00015 -0.00025 3.08535 D18 -0.02196 0.00053 -0.00009 -0.00027 -0.00036 -0.02232 D19 0.01578 -0.00040 0.00000 -0.00014 -0.00014 0.01564 D20 -3.09178 -0.00037 0.00001 -0.00026 -0.00025 -3.09203 D21 -3.08744 -0.00051 0.00010 0.00011 0.00021 -3.08723 D22 0.08776 -0.00057 0.00010 -0.00011 -0.00001 0.08775 D23 -0.01848 0.00040 -0.00000 0.00011 0.00011 -0.01838 D24 -3.12647 0.00034 0.00000 -0.00011 -0.00011 -3.12658 D25 -0.00700 0.00024 -0.00000 0.00012 0.00012 -0.00688 D26 3.10692 0.00022 -0.00001 0.00022 0.00021 3.10713 D27 -0.00554 0.00003 -0.00000 -0.00004 -0.00004 -0.00558 D28 3.12833 -0.00012 -0.00001 -0.00000 -0.00002 3.12831 D29 0.01502 -0.00027 0.00000 -0.00004 -0.00004 0.01498 D30 3.12300 -0.00021 -0.00000 0.00017 0.00017 3.12317 D31 -3.11692 -0.00008 0.00002 -0.00009 -0.00007 -3.11699 D32 -0.00894 -0.00002 0.00001 0.00013 0.00014 -0.00880 D33 0.00227 0.00007 0.00001 0.00003 0.00004 0.00231 D34 -3.13884 -0.00001 0.00001 0.00001 0.00002 -3.13882 D35 3.13158 0.00013 -0.00002 0.00005 0.00003 3.13161 D36 -0.00953 0.00005 -0.00001 0.00003 0.00001 -0.00952 D37 0.00546 -0.00007 -0.00001 -0.00016 -0.00017 0.00528 D38 3.13674 -0.00012 0.00000 0.00004 0.00004 3.13679 D39 -3.13661 0.00001 -0.00002 -0.00014 -0.00016 -3.13677 D40 -0.00533 -0.00005 -0.00000 0.00006 0.00006 -0.00527 D41 3.13626 0.00004 0.00001 0.00008 0.00009 3.13635 D42 -0.00486 0.00004 0.00001 0.00006 0.00007 -0.00479 D43 -0.00487 -0.00004 0.00001 0.00007 0.00007 -0.00479 D44 3.13720 -0.00004 0.00001 0.00004 0.00005 3.13725 D45 -0.00463 -0.00017 0.00002 0.00014 0.00016 -0.00447 D46 3.11675 -0.00011 0.00001 0.00033 0.00034 3.11709 D47 -3.13568 -0.00012 0.00000 -0.00007 -0.00007 -3.13575 D48 -0.01430 -0.00006 -0.00000 0.00012 0.00011 -0.01418 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-3.237032D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3899 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4709 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4068 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3687 -DE/DX = 0.0 ! ! R7 R(3,7) 1.443 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3586 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.365 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3582 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0792 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0812 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3939 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4687 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3903 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0858 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2315 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2315 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.0062 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.415 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.5751 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5241 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.624 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.8068 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.8269 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7245 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.3044 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.8904 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.0541 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0303 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.898 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4945 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6861 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8174 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.4015 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.7754 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.792 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.7981 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6837 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5144 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.768 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.114 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.118 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.7654 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5302 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7016 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.0345 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.3067 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.6488 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7186 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7187 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5627 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 178.2509 -DE/DX = 0.0005 ! ! D2 D(11,1,2,14) 0.6715 -DE/DX = -0.0004 ! ! D3 D(21,1,2,3) -1.0488 -DE/DX = 0.0005 ! ! D4 D(21,1,2,14) -178.6282 -DE/DX = -0.0004 ! ! D5 D(2,1,11,12) -0.6292 -DE/DX = 0.0002 ! ! D6 D(2,1,11,20) -179.9095 -DE/DX = 0.0001 ! ! D7 D(21,1,11,12) 178.6694 -DE/DX = 0.0001 ! ! D8 D(21,1,11,20) -0.611 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -131.9999 -DE/DX = -0.0024 ! ! D10 D(1,2,3,7) 42.9832 -DE/DX = -0.0013 ! ! D11 D(14,2,3,4) 45.5263 -DE/DX = -0.0015 ! ! D12 D(14,2,3,7) -139.4906 -DE/DX = -0.0004 ! ! D13 D(1,2,14,13) -0.2155 -DE/DX = 0.0004 ! ! D14 D(1,2,14,15) -179.0613 -DE/DX = 0.0003 ! ! D15 D(3,2,14,13) -177.7878 -DE/DX = -0.0005 ! ! D16 D(3,2,14,15) 3.3664 -DE/DX = -0.0005 ! ! D17 D(2,3,4,5) 176.7915 -DE/DX = 0.0005 ! ! D18 D(2,3,4,10) -1.2581 -DE/DX = 0.0005 ! ! D19 D(7,3,4,5) 0.9039 -DE/DX = -0.0004 ! ! D20 D(7,3,4,10) -177.1458 -DE/DX = -0.0004 ! ! D21 D(2,3,7,6) -176.8972 -DE/DX = -0.0005 ! ! D22 D(2,3,7,8) 5.0285 -DE/DX = -0.0006 ! ! D23 D(4,3,7,6) -1.059 -DE/DX = 0.0004 ! ! D24 D(4,3,7,8) -179.1333 -DE/DX = 0.0003 ! ! D25 D(3,4,5,6) -0.4009 -DE/DX = 0.0002 ! ! D26 D(10,4,5,6) 178.0132 -DE/DX = 0.0002 ! ! D27 D(4,5,6,7) -0.3173 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.2399 -DE/DX = -0.0001 ! ! D29 D(5,6,7,3) 0.8606 -DE/DX = -0.0003 ! ! D30 D(5,6,7,8) 178.9345 -DE/DX = -0.0002 ! ! D31 D(9,6,7,3) -178.5864 -DE/DX = -0.0001 ! ! D32 D(9,6,7,8) -0.5125 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.1303 -DE/DX = 0.0001 ! ! D34 D(1,11,12,17) -179.8423 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.4266 -DE/DX = 0.0001 ! ! D36 D(20,11,12,17) -0.5461 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.3127 -DE/DX = -0.0001 ! ! D38 D(11,12,13,16) 179.722 -DE/DX = -0.0001 ! ! D39 D(17,12,13,14) -179.7147 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.3053 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.6944 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.2784 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.279 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.7483 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.2652 -DE/DX = -0.0002 ! ! D46 D(12,13,14,15) 178.5766 -DE/DX = -0.0001 ! ! D47 D(16,13,14,2) -179.6612 -DE/DX = -0.0001 ! ! D48 D(16,13,14,15) -0.8193 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03048361 RMS(Int)= 0.01559641 Iteration 2 RMS(Cart)= 0.00156374 RMS(Int)= 0.01557812 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.01557812 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01557812 Iteration 1 RMS(Cart)= 0.01835533 RMS(Int)= 0.00896251 Iteration 2 RMS(Cart)= 0.01056268 RMS(Int)= 0.00999602 Iteration 3 RMS(Cart)= 0.00607569 RMS(Int)= 0.01135706 Iteration 4 RMS(Cart)= 0.00349405 RMS(Int)= 0.01231206 Iteration 5 RMS(Cart)= 0.00200918 RMS(Int)= 0.01290479 Iteration 6 RMS(Cart)= 0.00115528 RMS(Int)= 0.01325793 Iteration 7 RMS(Cart)= 0.00066427 RMS(Int)= 0.01346471 Iteration 8 RMS(Cart)= 0.00038194 RMS(Int)= 0.01358476 Iteration 9 RMS(Cart)= 0.00021960 RMS(Int)= 0.01365417 Iteration 10 RMS(Cart)= 0.00012626 RMS(Int)= 0.01369420 Iteration 11 RMS(Cart)= 0.00007260 RMS(Int)= 0.01371725 Iteration 12 RMS(Cart)= 0.00004174 RMS(Int)= 0.01373052 Iteration 13 RMS(Cart)= 0.00002400 RMS(Int)= 0.01373815 Iteration 14 RMS(Cart)= 0.00001380 RMS(Int)= 0.01374254 Iteration 15 RMS(Cart)= 0.00000793 RMS(Int)= 0.01374507 Iteration 16 RMS(Cart)= 0.00000456 RMS(Int)= 0.01374652 Iteration 17 RMS(Cart)= 0.00000262 RMS(Int)= 0.01374736 Iteration 18 RMS(Cart)= 0.00000151 RMS(Int)= 0.01374784 Iteration 19 RMS(Cart)= 0.00000087 RMS(Int)= 0.01374811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620460 -0.743396 0.881724 2 6 0 0.072103 0.367457 1.399700 3 6 0 1.251669 0.178554 2.258017 4 6 0 1.402672 0.608889 3.550192 5 8 0 2.566743 0.154907 4.082971 6 6 0 3.165493 -0.613544 3.127834 7 6 0 2.398695 -0.662197 2.008038 8 1 0 2.621860 -1.194635 1.093557 9 1 0 4.113691 -1.048651 3.403881 10 1 0 0.780835 1.197868 4.207958 11 6 0 -1.784333 -0.582812 0.139000 12 6 0 -2.280109 0.704131 -0.062473 13 6 0 -1.641922 1.825475 0.463541 14 6 0 -0.473741 1.648678 1.196460 15 1 0 0.041471 2.514647 1.601140 16 1 0 -2.061262 2.808829 0.289957 17 7 0 -3.512074 0.882029 -0.842024 18 8 0 -3.931732 2.029584 -0.996117 19 8 0 -4.053699 -0.126845 -1.295624 20 1 0 -2.319918 -1.430844 -0.269889 21 1 0 -0.241350 -1.743023 1.071967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407813 0.000000 3 C 2.499809 1.470976 0.000000 4 C 3.611435 2.540338 1.370294 0.000000 5 O 4.605779 3.669925 2.249541 1.358313 0.000000 6 C 4.404011 3.676666 2.246491 2.186382 1.364296 7 C 3.223426 2.615969 1.443960 2.232927 2.236347 8 H 3.280416 3.005847 2.262529 3.282403 3.280380 9 H 5.372769 4.728270 3.318163 3.180954 2.074310 10 H 4.098289 3.013005 2.250102 1.079923 2.071921 11 C 1.389973 2.436950 3.779844 4.818026 5.918699 12 C 2.396096 2.790018 4.258446 5.159777 6.401432 13 C 2.795955 2.437231 3.782243 4.503004 5.796890 14 C 2.417147 1.407402 2.503040 3.184673 4.450600 15 H 3.401552 2.156836 2.711715 3.046897 4.254980 16 H 3.878711 3.426817 4.665524 5.240964 6.545891 17 N 3.738281 4.258689 5.726987 6.597037 7.857245 18 O 4.709589 4.953110 6.394009 7.151445 8.458235 19 O 4.111947 4.952913 6.392853 7.334522 8.534572 20 H 2.164938 3.426832 4.662265 5.710622 6.733607 21 H 1.085896 2.158654 2.707080 3.791556 4.533616 6 7 8 9 10 6 C 0.000000 7 C 1.358047 0.000000 8 H 2.184373 1.081465 0.000000 9 H 1.079167 2.244758 2.753991 0.000000 10 H 3.183469 3.304083 4.337388 4.098941 0.000000 11 C 5.782287 4.582284 4.549730 6.757451 5.129067 12 C 6.447396 5.295760 5.382474 7.481212 5.277285 13 C 6.013195 4.990047 5.262872 7.073421 4.503810 14 C 4.700200 3.774876 4.204493 5.761321 3.293374 15 H 4.677166 3.976733 4.546957 5.703503 3.012651 16 H 6.861862 5.906863 6.213302 7.918757 5.101318 17 N 7.911157 6.741267 6.759006 8.939101 6.635597 18 O 8.623439 7.506326 7.596835 9.672867 7.069826 19 O 8.480601 7.268712 7.170178 9.467911 7.444260 20 H 6.504017 5.295761 5.131857 7.418490 6.047802 21 H 4.136290 3.002375 2.915334 4.988624 4.419066 11 12 13 14 15 11 C 0.000000 12 C 1.393774 0.000000 13 C 2.434226 1.393337 0.000000 14 C 2.795607 2.395839 1.390350 0.000000 15 H 3.881451 3.381614 2.145437 1.085869 0.000000 16 H 3.406274 2.145194 1.083034 2.165160 2.495441 17 N 2.468452 1.468702 2.468210 3.738266 4.611092 18 O 3.567131 2.314384 2.723140 4.112200 4.771517 19 O 2.723247 2.314477 3.566915 4.709465 5.669139 20 H 1.083144 2.145396 3.406056 3.878402 4.964253 21 H 2.144134 3.381132 3.881490 3.401932 4.299740 16 17 18 19 20 16 H 0.000000 17 N 2.664357 0.000000 18 O 2.399973 1.231560 0.000000 19 O 3.886136 1.231640 2.180542 0.000000 20 H 4.284293 2.664199 3.885860 2.399696 0.000000 21 H 4.964169 4.609978 5.668196 4.769855 2.493688 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7739490 0.2972167 0.2767880 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.9043363003 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.15D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.011365 -0.010523 0.004627 Rot= 0.999999 0.000579 -0.000775 0.001213 Ang= 0.18 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) = -665.579024605 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003548936 -0.000220950 -0.003592664 2 6 -0.008010272 0.002566952 0.006056810 3 6 0.000205235 -0.009317799 0.004335349 4 6 0.000924605 0.005256938 -0.002835140 5 8 -0.000479809 -0.000327774 -0.000151312 6 6 -0.000276858 -0.001285165 0.000459859 7 6 0.001024379 0.002051022 -0.002085926 8 1 0.000241564 0.000518367 -0.000131985 9 1 0.000043396 0.000031498 -0.000079876 10 1 0.000291338 0.000505074 -0.000577645 11 6 -0.000004451 -0.000326773 -0.000017030 12 6 0.000199104 0.000245744 0.000083472 13 6 -0.000348807 0.000216739 -0.000311478 14 6 0.002402114 0.000016963 -0.001207083 15 1 0.000075484 -0.000030256 0.000067612 16 1 -0.000020223 0.000011202 0.000099188 17 7 -0.000374076 0.000038759 -0.000189087 18 8 0.000078957 -0.000184689 0.000018946 19 8 0.000167696 0.000202133 0.000108742 20 1 0.000046799 -0.000004044 0.000147631 21 1 0.000264889 0.000036060 -0.000198379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317799 RMS 0.002168585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004635791 RMS 0.000860259 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 21 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00407 0.00973 0.01391 0.01613 0.01731 Eigenvalues --- 0.01786 0.01810 0.02017 0.02105 0.02302 Eigenvalues --- 0.02383 0.02499 0.02720 0.02732 0.05071 Eigenvalues --- 0.05244 0.11161 0.11254 0.12325 0.13192 Eigenvalues --- 0.14817 0.15726 0.16002 0.16066 0.18332 Eigenvalues --- 0.20565 0.22125 0.22419 0.23572 0.25094 Eigenvalues --- 0.25534 0.28891 0.30214 0.33833 0.34769 Eigenvalues --- 0.35153 0.35595 0.35665 0.35868 0.36174 Eigenvalues --- 0.36228 0.36794 0.37253 0.39833 0.40620 Eigenvalues --- 0.42472 0.43534 0.44941 0.47253 0.47540 Eigenvalues --- 0.49613 0.50651 0.52423 0.54058 0.86710 Eigenvalues --- 0.910651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.56629865D-04 EMin= 4.06684320D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04346667 RMS(Int)= 0.00072464 Iteration 2 RMS(Cart)= 0.00119246 RMS(Int)= 0.00012366 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00012366 Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000941 Iteration 4 RMS(Cart)= 0.00000290 RMS(Int)= 0.00001020 Iteration 5 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001069 Iteration 6 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66038 -0.00064 0.00000 -0.00219 -0.00214 2.65824 R2 2.62667 -0.00004 0.00000 0.00057 0.00057 2.62724 R3 2.05205 0.00002 0.00000 -0.00023 -0.00023 2.05181 R4 2.77974 0.00129 0.00000 0.00749 0.00749 2.78723 R5 2.65960 -0.00079 0.00000 -0.00352 -0.00347 2.65613 R6 2.58948 -0.00183 0.00000 -0.00526 -0.00521 2.58427 R7 2.72869 -0.00033 0.00000 -0.00230 -0.00226 2.72643 R8 2.56684 0.00014 0.00000 0.00208 0.00207 2.56891 R9 2.04076 -0.00024 0.00000 -0.00076 -0.00076 2.04000 R10 2.57815 0.00061 0.00000 -0.00010 -0.00016 2.57799 R11 2.56634 0.00003 0.00000 0.00139 0.00136 2.56770 R12 2.03933 0.00000 0.00000 0.00008 0.00008 2.03941 R13 2.04367 -0.00009 0.00000 -0.00049 -0.00049 2.04318 R14 2.63385 0.00061 0.00000 0.00106 0.00101 2.63486 R15 2.04685 -0.00008 0.00000 -0.00018 -0.00018 2.04666 R16 2.63302 0.00022 0.00000 -0.00000 -0.00005 2.63297 R17 2.77544 0.00015 0.00000 0.00185 0.00185 2.77729 R18 2.62738 0.00031 0.00000 0.00181 0.00182 2.62920 R19 2.04664 0.00000 0.00000 -0.00006 -0.00006 2.04658 R20 2.05200 0.00004 0.00000 -0.00033 -0.00033 2.05166 R21 2.32731 -0.00020 0.00000 -0.00047 -0.00047 2.32684 R22 2.32746 -0.00028 0.00000 -0.00053 -0.00053 2.32693 A1 2.11456 -0.00057 0.00000 -0.00346 -0.00338 2.11118 A2 2.08308 0.00017 0.00000 -0.00004 -0.00008 2.08300 A3 2.08552 0.00040 0.00000 0.00351 0.00347 2.08899 A4 2.10347 -0.00036 0.00000 -0.00072 -0.00129 2.10218 A5 2.06507 0.00126 0.00000 0.00740 0.00704 2.07211 A6 2.10851 -0.00064 0.00000 -0.00060 -0.00117 2.10734 A7 2.21214 -0.00092 0.00000 -0.00015 -0.00066 2.21148 A8 2.22780 -0.00023 0.00000 0.00105 0.00054 2.22835 A9 1.83234 0.00150 0.00000 0.00682 0.00647 1.83881 A10 1.93837 -0.00073 0.00000 -0.00349 -0.00346 1.93491 A11 2.32155 0.00009 0.00000 0.00048 0.00046 2.32200 A12 2.02289 0.00064 0.00000 0.00320 0.00317 2.02606 A13 1.86478 0.00033 0.00000 0.00122 0.00112 1.86590 A14 1.92800 -0.00031 0.00000 0.00047 0.00037 1.92837 A15 2.01931 0.00022 0.00000 -0.00007 -0.00006 2.01925 A16 2.33586 0.00009 0.00000 -0.00033 -0.00032 2.33554 A17 1.85971 -0.00067 0.00000 -0.00322 -0.00321 1.85650 A18 2.21052 0.00033 0.00000 0.00001 -0.00001 2.21050 A19 2.21226 0.00037 0.00000 0.00354 0.00352 2.21578 A20 2.07346 -0.00012 0.00000 -0.00085 -0.00088 2.07258 A21 2.12387 -0.00004 0.00000 0.00071 0.00072 2.12458 A22 2.08572 0.00016 0.00000 0.00022 0.00023 2.08595 A23 2.12423 0.00021 0.00000 0.00241 0.00234 2.12656 A24 2.07938 -0.00010 0.00000 -0.00122 -0.00119 2.07819 A25 2.07956 -0.00011 0.00000 -0.00116 -0.00113 2.07843 A26 2.07317 -0.00027 0.00000 -0.00106 -0.00108 2.07210 A27 2.08618 0.00018 0.00000 0.00047 0.00048 2.08666 A28 2.12382 0.00010 0.00000 0.00058 0.00059 2.12441 A29 2.11501 -0.00046 0.00000 -0.00337 -0.00330 2.11171 A30 2.08077 0.00014 0.00000 0.00051 0.00045 2.08122 A31 2.08713 0.00032 0.00000 0.00308 0.00302 2.09016 A32 2.05455 0.00003 0.00000 -0.00005 -0.00005 2.05450 A33 2.05459 -0.00007 0.00000 -0.00025 -0.00025 2.05433 A34 2.17405 0.00004 0.00000 0.00031 0.00031 2.17436 D1 3.07058 0.00125 0.00000 0.03042 0.03049 3.10107 D2 0.04678 -0.00125 0.00000 -0.02783 -0.02791 0.01888 D3 -0.06392 0.00135 0.00000 0.02983 0.02989 -0.03403 D4 -3.08772 -0.00115 0.00000 -0.02842 -0.02851 -3.11622 D5 -0.02617 0.00057 0.00000 0.01326 0.01323 -0.01294 D6 3.13339 0.00039 0.00000 0.00869 0.00866 -3.14113 D7 3.10831 0.00047 0.00000 0.01384 0.01382 3.12213 D8 -0.01530 0.00029 0.00000 0.00926 0.00925 -0.00605 D9 -2.09440 -0.00464 0.00000 0.00000 0.00001 -2.09439 D10 0.86487 -0.00159 0.00000 0.06468 0.06467 0.92954 D11 0.92645 -0.00195 0.00000 0.06025 0.06015 0.98660 D12 -2.39747 0.00109 0.00000 0.12493 0.12481 -2.27266 D13 -0.03898 0.00123 0.00000 0.02635 0.02643 -0.01255 D14 3.12751 0.00100 0.00000 0.01634 0.01644 -3.13923 D15 -3.06243 -0.00129 0.00000 -0.03207 -0.03214 -3.09456 D16 0.10406 -0.00152 0.00000 -0.04207 -0.04213 0.06194 D17 3.04146 0.00061 0.00000 0.02437 0.02441 3.06587 D18 -0.06848 0.00095 0.00000 0.01643 0.01647 -0.05201 D19 0.04905 -0.00179 0.00000 -0.02821 -0.02827 0.02078 D20 -3.06090 -0.00144 0.00000 -0.03615 -0.03621 -3.09710 D21 -3.04273 -0.00046 0.00000 -0.02370 -0.02377 -3.06650 D22 0.13691 -0.00104 0.00000 -0.03284 -0.03289 0.10402 D23 -0.05211 0.00188 0.00000 0.02938 0.02946 -0.02266 D24 3.12753 0.00131 0.00000 0.02024 0.02033 -3.13532 D25 -0.02717 0.00102 0.00000 0.01629 0.01626 -0.01090 D26 3.08870 0.00073 0.00000 0.02271 0.02269 3.11140 D27 -0.00830 0.00029 0.00000 0.00383 0.00384 -0.00447 D28 3.13876 -0.00049 0.00000 -0.00836 -0.00834 3.13042 D29 0.03795 -0.00141 0.00000 -0.02102 -0.02099 0.01696 D30 3.14145 -0.00084 0.00000 -0.01197 -0.01193 3.12952 D31 -3.11047 -0.00043 0.00000 -0.00579 -0.00578 -3.11625 D32 -0.00698 0.00014 0.00000 0.00326 0.00328 -0.00370 D33 -0.00332 0.00020 0.00000 0.00381 0.00379 0.00047 D34 -3.13776 -0.00003 0.00000 -0.00066 -0.00067 -3.13843 D35 3.12070 0.00037 0.00000 0.00829 0.00826 3.12896 D36 -0.01374 0.00015 0.00000 0.00382 0.00380 -0.00994 D37 0.01089 -0.00021 0.00000 -0.00523 -0.00522 0.00568 D38 -3.13547 -0.00034 0.00000 -0.00638 -0.00636 3.14136 D39 -3.13785 0.00001 0.00000 -0.00076 -0.00076 -3.13861 D40 -0.00103 -0.00011 0.00000 -0.00191 -0.00190 -0.00293 D41 3.13309 0.00012 0.00000 0.00228 0.00227 3.13536 D42 -0.00805 0.00009 0.00000 0.00194 0.00193 -0.00612 D43 -0.00154 -0.00010 0.00000 -0.00209 -0.00208 -0.00362 D44 3.14050 -0.00013 0.00000 -0.00243 -0.00242 3.13809 D45 0.01086 -0.00054 0.00000 -0.01035 -0.01032 0.00054 D46 3.12746 -0.00031 0.00000 -0.00034 -0.00031 3.12715 D47 -3.12586 -0.00042 0.00000 -0.00917 -0.00915 -3.13501 D48 -0.00925 -0.00018 0.00000 0.00084 0.00085 -0.00840 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.152283 0.001800 NO RMS Displacement 0.043426 0.001200 NO Predicted change in Energy=-3.421149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657029 -0.759979 0.921103 2 6 0 0.036544 0.347557 1.441739 3 6 0 1.228020 0.152427 2.288941 4 6 0 1.389587 0.570164 3.581054 5 8 0 2.575514 0.137176 4.085123 6 6 0 3.184254 -0.586170 3.101617 7 6 0 2.406025 -0.624478 1.988450 8 1 0 2.634767 -1.114050 1.051967 9 1 0 4.152652 -0.992243 3.350621 10 1 0 0.767474 1.140289 4.254326 11 6 0 -1.808726 -0.589932 0.161140 12 6 0 -2.277729 0.703406 -0.065587 13 6 0 -1.624745 1.822509 0.446792 14 6 0 -0.469300 1.636306 1.199136 15 1 0 0.060463 2.497279 1.595126 16 1 0 -2.021483 2.810338 0.247576 17 7 0 -3.496852 0.891109 -0.864624 18 8 0 -3.892440 2.043322 -1.043639 19 8 0 -4.051222 -0.114996 -1.308098 20 1 0 -2.352651 -1.433673 -0.245356 21 1 0 -0.288491 -1.761259 1.122403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406678 0.000000 3 C 2.501375 1.474938 0.000000 4 C 3.610160 2.541052 1.367539 0.000000 5 O 4.611426 3.671254 2.245494 1.359407 0.000000 6 C 4.420442 3.679011 2.243395 2.188104 1.364213 7 C 3.246520 2.618813 1.442765 2.235331 2.237159 8 H 3.313368 3.006489 2.261195 3.283798 3.281632 9 H 5.393472 4.730882 3.315254 3.182569 2.074234 10 H 4.092750 3.012197 2.247379 1.079519 2.074578 11 C 1.390275 2.433894 3.781595 4.823985 5.928565 12 C 2.396189 2.784694 4.258833 5.173485 6.411161 13 C 2.798337 2.434191 3.784304 4.525281 5.806891 14 C 2.419654 1.405563 2.504090 3.204005 4.455020 15 H 3.402769 2.155320 2.709779 3.069895 4.253899 16 H 3.881049 3.424440 4.668076 5.269331 6.557815 17 N 3.738918 4.254368 5.728442 6.613951 7.870327 18 O 4.710265 4.948701 6.395364 7.173408 8.471837 19 O 4.111677 4.948272 6.393794 7.346812 8.547752 20 H 2.165554 3.424518 4.664716 5.714991 6.745919 21 H 1.085773 2.157482 2.706069 3.781064 4.536992 6 7 8 9 10 6 C 0.000000 7 C 1.358768 0.000000 8 H 2.186700 1.081205 0.000000 9 H 1.079209 2.245322 2.757285 0.000000 10 H 3.185941 3.306576 4.338655 4.101683 0.000000 11 C 5.794504 4.593950 4.562116 6.772937 5.136598 12 C 6.444180 5.283928 5.355809 7.476330 5.303374 13 C 5.998026 4.961004 5.208940 7.052189 4.548127 14 C 4.680523 3.741878 4.149861 5.735904 3.333141 15 H 4.640609 3.924504 4.468082 5.657256 3.068002 16 H 6.839701 5.867830 6.142355 7.887234 5.159592 17 N 7.908894 6.729115 6.729839 8.934776 6.667100 18 O 8.612606 7.482070 7.547515 9.656484 7.113277 19 O 8.486443 7.267932 7.160340 9.475061 7.465664 20 H 6.525168 5.318805 5.163288 7.446132 6.050421 21 H 4.166303 3.050037 2.994875 5.027931 4.398066 11 12 13 14 15 11 C 0.000000 12 C 1.394307 0.000000 13 C 2.436251 1.393310 0.000000 14 C 2.797790 2.395880 1.391311 0.000000 15 H 3.883433 3.382764 2.148002 1.085694 0.000000 16 H 3.408016 2.145436 1.083002 2.166354 2.499679 17 N 2.468895 1.469678 2.468219 3.739050 4.613529 18 O 3.567546 2.315006 2.722606 4.112613 4.774369 19 O 2.722685 2.314928 3.566701 4.709931 5.670859 20 H 1.083048 2.145935 3.407585 3.880507 4.966173 21 H 2.146427 3.382745 3.883996 3.403238 4.298882 16 17 18 19 20 16 H 0.000000 17 N 2.664047 0.000000 18 O 2.399173 1.231313 0.000000 19 O 3.885556 1.231357 2.180249 0.000000 20 H 4.285357 2.664075 3.885575 2.398640 0.000000 21 H 4.966698 4.612691 5.670540 4.772386 2.497766 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7810527 0.2964333 0.2769810 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.7477833872 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.003114 -0.011255 0.003565 Rot= 0.999997 0.000981 0.001198 0.001613 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.579376115 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002038587 0.000187890 -0.002678766 2 6 -0.002268223 0.001578856 0.003441680 3 6 -0.001251870 -0.005190824 0.000709013 4 6 0.001367240 0.003164095 -0.001249585 5 8 0.000003685 0.000116670 0.000083053 6 6 0.000022168 -0.000066640 -0.000097320 7 6 -0.000054813 0.000164191 -0.000093009 8 1 0.000078179 0.000001724 0.000024156 9 1 -0.000007437 -0.000017067 -0.000019287 10 1 0.000008797 -0.000027275 -0.000007680 11 6 0.000039585 -0.000042062 0.000000685 12 6 -0.000011724 0.000040779 -0.000011783 13 6 0.000027252 0.000058480 0.000035933 14 6 0.000000490 0.000024619 -0.000146252 15 1 -0.000000692 0.000051118 -0.000031932 16 1 -0.000004927 0.000011324 -0.000006811 17 7 -0.000006946 -0.000000930 -0.000025497 18 8 -0.000001759 -0.000029739 0.000003145 19 8 0.000016226 0.000038202 0.000025010 20 1 0.000041189 -0.000005550 0.000016638 21 1 -0.000035007 -0.000057862 0.000028608 ------------------------------------------------------------------- Cartesian Forces: Max 0.005190824 RMS 0.001079655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003218411 RMS 0.000486552 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 21 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-04 DEPred=-3.42D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.8300D+00 5.9388D-01 Trust test= 1.03D+00 RLast= 1.98D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00917 0.01396 0.01600 0.01727 Eigenvalues --- 0.01787 0.01815 0.02002 0.02112 0.02298 Eigenvalues --- 0.02376 0.02497 0.02720 0.02732 0.05113 Eigenvalues --- 0.05238 0.11163 0.11260 0.12327 0.13213 Eigenvalues --- 0.14840 0.15732 0.16003 0.16069 0.18477 Eigenvalues --- 0.20651 0.22147 0.22425 0.23612 0.25150 Eigenvalues --- 0.25606 0.28906 0.30243 0.33839 0.34787 Eigenvalues --- 0.35150 0.35596 0.35670 0.35872 0.36175 Eigenvalues --- 0.36229 0.36794 0.37254 0.39850 0.40627 Eigenvalues --- 0.42498 0.43510 0.44952 0.47278 0.47549 Eigenvalues --- 0.49624 0.50658 0.52424 0.54054 0.86706 Eigenvalues --- 0.910641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68290243D-06 EMin= 4.06680611D-03 Quartic linear search produced a step of 0.08769. Iteration 1 RMS(Cart)= 0.00714478 RMS(Int)= 0.00002109 Iteration 2 RMS(Cart)= 0.00002948 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001315 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65824 -0.00017 -0.00019 -0.00028 -0.00046 2.65778 R2 2.62724 -0.00005 0.00005 -0.00005 -0.00000 2.62724 R3 2.05181 0.00005 -0.00002 0.00015 0.00013 2.05195 R4 2.78723 0.00001 0.00066 -0.00042 0.00024 2.78746 R5 2.65613 0.00011 -0.00030 0.00046 0.00016 2.65629 R6 2.58427 -0.00006 -0.00046 0.00018 -0.00027 2.58400 R7 2.72643 -0.00007 -0.00020 0.00000 -0.00019 2.72624 R8 2.56891 0.00002 0.00018 0.00001 0.00019 2.56909 R9 2.04000 -0.00002 -0.00007 0.00001 -0.00006 2.03994 R10 2.57799 0.00013 -0.00001 0.00014 0.00012 2.57811 R11 2.56770 -0.00003 0.00012 -0.00013 -0.00001 2.56769 R12 2.03941 -0.00000 0.00001 -0.00001 -0.00000 2.03941 R13 2.04318 -0.00001 -0.00004 0.00002 -0.00003 2.04315 R14 2.63486 0.00009 0.00009 0.00007 0.00015 2.63501 R15 2.04666 -0.00002 -0.00002 -0.00005 -0.00007 2.04660 R16 2.63297 0.00002 -0.00000 -0.00000 -0.00001 2.63296 R17 2.77729 -0.00001 0.00016 -0.00013 0.00003 2.77732 R18 2.62920 -0.00005 0.00016 -0.00016 0.00000 2.62920 R19 2.04658 0.00001 -0.00001 0.00005 0.00004 2.04662 R20 2.05166 0.00003 -0.00003 0.00010 0.00007 2.05173 R21 2.32684 -0.00003 -0.00004 0.00001 -0.00003 2.32681 R22 2.32693 -0.00005 -0.00005 -0.00001 -0.00006 2.32687 A1 2.11118 -0.00005 -0.00030 0.00014 -0.00015 2.11103 A2 2.08300 0.00006 -0.00001 0.00029 0.00028 2.08328 A3 2.08899 -0.00001 0.00030 -0.00044 -0.00014 2.08886 A4 2.10218 -0.00006 -0.00011 0.00003 -0.00014 2.10205 A5 2.07211 0.00008 0.00062 -0.00037 0.00021 2.07232 A6 2.10734 0.00004 -0.00010 0.00040 0.00024 2.10758 A7 2.21148 0.00008 -0.00006 0.00084 0.00072 2.21220 A8 2.22835 -0.00006 0.00005 -0.00018 -0.00019 2.22816 A9 1.83881 0.00010 0.00057 -0.00027 0.00025 1.83906 A10 1.93491 -0.00003 -0.00030 0.00024 -0.00005 1.93486 A11 2.32200 0.00001 0.00004 0.00001 0.00005 2.32205 A12 2.02606 0.00002 0.00028 -0.00027 -0.00000 2.02606 A13 1.86590 -0.00004 0.00010 -0.00022 -0.00013 1.86577 A14 1.92837 0.00001 0.00003 0.00006 0.00008 1.92845 A15 2.01925 0.00002 -0.00001 0.00014 0.00014 2.01939 A16 2.33554 -0.00003 -0.00003 -0.00019 -0.00022 2.33532 A17 1.85650 -0.00003 -0.00028 0.00017 -0.00011 1.85639 A18 2.21050 0.00010 -0.00000 0.00053 0.00052 2.21103 A19 2.21578 -0.00007 0.00031 -0.00071 -0.00041 2.21537 A20 2.07258 0.00003 -0.00008 0.00016 0.00009 2.07266 A21 2.12458 -0.00005 0.00006 -0.00037 -0.00031 2.12428 A22 2.08595 0.00003 0.00002 0.00020 0.00022 2.08617 A23 2.12656 0.00001 0.00020 -0.00016 0.00004 2.12660 A24 2.07819 -0.00000 -0.00010 0.00011 0.00001 2.07820 A25 2.07843 -0.00001 -0.00010 0.00004 -0.00005 2.07838 A26 2.07210 -0.00005 -0.00009 -0.00009 -0.00018 2.07191 A27 2.08666 0.00002 0.00004 0.00011 0.00015 2.08681 A28 2.12441 0.00003 0.00005 -0.00002 0.00003 2.12445 A29 2.11171 -0.00001 -0.00029 0.00030 0.00001 2.11173 A30 2.08122 0.00005 0.00004 0.00022 0.00025 2.08148 A31 2.09016 -0.00004 0.00026 -0.00053 -0.00027 2.08989 A32 2.05450 0.00002 -0.00000 0.00006 0.00006 2.05455 A33 2.05433 -0.00001 -0.00002 -0.00002 -0.00005 2.05428 A34 2.17436 -0.00001 0.00003 -0.00004 -0.00001 2.17435 D1 3.10107 0.00069 0.00267 0.00216 0.00484 3.10591 D2 0.01888 -0.00056 -0.00245 0.00093 -0.00152 0.01735 D3 -0.03403 0.00077 0.00262 0.00289 0.00552 -0.02851 D4 -3.11622 -0.00047 -0.00250 0.00167 -0.00084 -3.11706 D5 -0.01294 0.00024 0.00116 -0.00065 0.00050 -0.01244 D6 -3.14113 0.00015 0.00076 -0.00059 0.00016 -3.14097 D7 3.12213 0.00015 0.00121 -0.00139 -0.00018 3.12195 D8 -0.00605 0.00007 0.00081 -0.00133 -0.00052 -0.00657 D9 -2.09439 -0.00322 0.00000 0.00000 -0.00000 -2.09439 D10 0.92954 -0.00167 0.00567 0.00495 0.01062 0.94016 D11 0.98660 -0.00194 0.00527 0.00122 0.00649 0.99308 D12 -2.27266 -0.00039 0.01094 0.00617 0.01710 -2.25556 D13 -0.01255 0.00057 0.00232 -0.00056 0.00177 -0.01078 D14 -3.13923 0.00051 0.00144 0.00054 0.00199 -3.13724 D15 -3.09456 -0.00068 -0.00282 -0.00177 -0.00460 -3.09916 D16 0.06194 -0.00074 -0.00369 -0.00068 -0.00438 0.05756 D17 3.06587 0.00074 0.00214 0.00496 0.00710 3.07298 D18 -0.05201 0.00076 0.00144 0.00614 0.00759 -0.04442 D19 0.02078 -0.00052 -0.00248 0.00091 -0.00157 0.01921 D20 -3.09710 -0.00050 -0.00317 0.00210 -0.00109 -3.09819 D21 -3.06650 -0.00074 -0.00208 -0.00515 -0.00724 -3.07374 D22 0.10402 -0.00080 -0.00288 -0.00453 -0.00742 0.09660 D23 -0.02266 0.00054 0.00258 -0.00098 0.00161 -0.02104 D24 -3.13532 0.00049 0.00178 -0.00036 0.00143 -3.13389 D25 -0.01090 0.00030 0.00143 -0.00050 0.00093 -0.00997 D26 3.11140 0.00029 0.00199 -0.00146 0.00053 3.11193 D27 -0.00447 0.00007 0.00034 -0.00017 0.00017 -0.00430 D28 3.13042 -0.00016 -0.00073 0.00078 0.00005 3.13047 D29 0.01696 -0.00038 -0.00184 0.00072 -0.00112 0.01585 D30 3.12952 -0.00032 -0.00105 0.00013 -0.00091 3.12861 D31 -3.11625 -0.00010 -0.00051 -0.00047 -0.00098 -3.11723 D32 -0.00370 -0.00004 0.00029 -0.00106 -0.00077 -0.00447 D33 0.00047 0.00009 0.00033 -0.00002 0.00032 0.00079 D34 -3.13843 -0.00002 -0.00006 0.00005 -0.00001 -3.13844 D35 3.12896 0.00017 0.00072 -0.00008 0.00064 3.12960 D36 -0.00994 0.00007 0.00033 -0.00002 0.00032 -0.00963 D37 0.00568 -0.00009 -0.00046 0.00038 -0.00008 0.00560 D38 3.14136 -0.00018 -0.00056 -0.00022 -0.00077 3.14059 D39 -3.13861 0.00002 -0.00007 0.00032 0.00025 -3.13836 D40 -0.00293 -0.00008 -0.00017 -0.00028 -0.00045 -0.00337 D41 3.13536 0.00005 0.00020 0.00003 0.00023 3.13559 D42 -0.00612 0.00006 0.00017 0.00018 0.00035 -0.00577 D43 -0.00362 -0.00006 -0.00018 0.00009 -0.00009 -0.00371 D44 3.13809 -0.00004 -0.00021 0.00025 0.00003 3.13812 D45 0.00054 -0.00025 -0.00090 -0.00008 -0.00099 -0.00044 D46 3.12715 -0.00019 -0.00003 -0.00118 -0.00121 3.12595 D47 -3.13501 -0.00015 -0.00080 0.00053 -0.00027 -3.13528 D48 -0.00840 -0.00009 0.00007 -0.00057 -0.00049 -0.00889 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.021569 0.001800 NO RMS Displacement 0.007140 0.001200 NO Predicted change in Energy=-4.074497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663092 -0.762304 0.927485 2 6 0 0.031588 0.344304 1.447963 3 6 0 1.224009 0.147720 2.293714 4 6 0 1.388239 0.563959 3.585824 5 8 0 2.578739 0.136865 4.084379 6 6 0 3.188135 -0.580100 3.096530 7 6 0 2.406085 -0.619976 1.986105 8 1 0 2.635046 -1.105027 1.047343 9 1 0 4.159911 -0.981056 3.340614 10 1 0 0.765390 1.128875 4.262748 11 6 0 -1.812347 -0.590655 0.164196 12 6 0 -2.277312 0.703531 -0.066478 13 6 0 -1.622487 1.822006 0.444903 14 6 0 -0.469354 1.634111 1.200368 15 1 0 0.062406 2.494667 1.594683 16 1 0 -2.015576 2.810577 0.242048 17 7 0 -3.493858 0.892837 -0.869085 18 8 0 -3.885786 2.045704 -1.051779 19 8 0 -4.049945 -0.112732 -1.311541 20 1 0 -2.357136 -1.433900 -0.242081 21 1 0 -0.298021 -1.764305 1.131872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406435 0.000000 3 C 2.501175 1.475062 0.000000 4 C 3.610221 2.541495 1.367396 0.000000 5 O 4.613454 3.671743 2.245415 1.359506 0.000000 6 C 4.423789 3.679142 2.243217 2.188128 1.364275 7 C 3.249736 2.618715 1.442666 2.235355 2.237269 8 H 3.318062 3.006502 2.261381 3.283889 3.281624 9 H 5.397444 4.730936 3.315064 3.182666 2.074377 10 H 4.091588 3.012811 2.247240 1.079489 2.074641 11 C 1.390273 2.433578 3.781468 4.825393 5.931168 12 C 2.396318 2.784528 4.258954 5.176394 6.413420 13 C 2.798568 2.434275 3.784690 4.529077 5.808252 14 C 2.419670 1.405649 2.504445 3.207223 4.455350 15 H 3.402846 2.155582 2.710374 3.074103 4.253204 16 H 3.881303 3.424560 4.668517 5.273906 6.558961 17 N 3.739036 4.254218 5.728592 6.617344 7.873038 18 O 4.710430 4.948665 6.395676 7.177622 8.474306 19 O 4.111685 4.947995 6.393770 7.349553 8.550889 20 H 2.165343 3.424071 4.664373 5.715953 6.748957 21 H 1.085844 2.157496 2.705974 3.779704 4.539548 6 7 8 9 10 6 C 0.000000 7 C 1.358763 0.000000 8 H 2.186464 1.081190 0.000000 9 H 1.079209 2.245212 2.756751 0.000000 10 H 3.185961 3.306579 4.338751 4.101818 0.000000 11 C 5.796854 4.595148 4.563313 6.775685 5.138057 12 C 6.443869 5.281949 5.351892 7.475557 5.308592 13 C 5.995275 4.956609 5.201639 7.048293 4.556131 14 C 4.677113 3.737171 4.142897 5.731479 3.340364 15 H 4.634643 3.917530 4.458234 5.649643 3.078659 16 H 6.835449 5.861870 6.132597 7.881258 5.169905 17 N 7.908519 6.726815 6.725149 8.933825 6.673276 18 O 8.610672 7.478117 7.540204 9.653374 7.121671 19 O 8.487598 7.267193 7.158078 9.476195 7.470056 20 H 6.528807 5.321236 5.166492 7.450682 6.050741 21 H 4.173189 3.058005 3.007436 5.036385 4.393599 11 12 13 14 15 11 C 0.000000 12 C 1.394389 0.000000 13 C 2.436344 1.393302 0.000000 14 C 2.797653 2.395744 1.391311 0.000000 15 H 3.883323 3.382589 2.147867 1.085730 0.000000 16 H 3.408187 2.145539 1.083024 2.166391 2.499486 17 N 2.468987 1.469693 2.468187 3.738950 4.613353 18 O 3.567651 2.315045 2.722612 4.112612 4.774259 19 O 2.722693 2.314885 3.566631 4.709753 5.670635 20 H 1.083013 2.146117 3.407723 3.880344 4.966037 21 H 2.146401 3.382877 3.884297 3.403422 4.299180 16 17 18 19 20 16 H 0.000000 17 N 2.664143 0.000000 18 O 2.399313 1.231295 0.000000 19 O 3.885618 1.231328 2.180200 0.000000 20 H 4.285630 2.664390 3.885875 2.398923 0.000000 21 H 4.967024 4.612766 5.670676 4.772305 2.497372 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7824136 0.2962970 0.2769845 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.7161537050 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001014 -0.001360 0.000076 Rot= 1.000000 0.000176 0.000195 0.000237 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.579380440 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001850685 0.000086138 -0.002574835 2 6 -0.002005475 0.001570340 0.003147598 3 6 -0.001159067 -0.004677513 0.000599301 4 6 0.001331489 0.003028946 -0.001151380 5 8 -0.000004096 0.000017659 0.000028795 6 6 0.000027096 -0.000014847 -0.000022656 7 6 -0.000049665 0.000021096 -0.000019708 8 1 0.000020925 -0.000007342 0.000007467 9 1 -0.000003147 -0.000003500 -0.000004565 10 1 0.000005227 0.000000276 -0.000001153 11 6 -0.000035933 0.000009229 -0.000012343 12 6 0.000010285 -0.000031783 0.000000501 13 6 0.000040453 0.000018731 0.000018764 14 6 -0.000004058 0.000007998 -0.000006542 15 1 -0.000003559 -0.000002412 0.000002286 16 1 -0.000005966 -0.000008011 -0.000000657 17 7 -0.000022291 -0.000015116 -0.000017542 18 8 0.000010684 -0.000011864 0.000006241 19 8 0.000005440 0.000012729 0.000005890 20 1 -0.000000140 -0.000000130 -0.000002571 21 1 -0.000008885 -0.000000625 -0.000002892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677513 RMS 0.000994634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003082673 RMS 0.000464251 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 21 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.32D-06 DEPred=-4.07D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.8300D+00 8.4183D-02 Trust test= 1.06D+00 RLast= 2.81D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00407 0.00867 0.01394 0.01588 0.01727 Eigenvalues --- 0.01787 0.01815 0.02006 0.02111 0.02303 Eigenvalues --- 0.02375 0.02497 0.02720 0.02733 0.05117 Eigenvalues --- 0.05239 0.11162 0.11241 0.12325 0.13214 Eigenvalues --- 0.14826 0.15705 0.16001 0.16071 0.18482 Eigenvalues --- 0.20627 0.22187 0.22428 0.23613 0.25148 Eigenvalues --- 0.25622 0.28919 0.30245 0.33847 0.34790 Eigenvalues --- 0.35134 0.35597 0.35677 0.35872 0.36175 Eigenvalues --- 0.36230 0.36785 0.37251 0.39818 0.40636 Eigenvalues --- 0.42516 0.43529 0.45000 0.47291 0.47653 Eigenvalues --- 0.49592 0.50658 0.52425 0.54079 0.86682 Eigenvalues --- 0.910651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.21464361D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05792 -0.05792 Iteration 1 RMS(Cart)= 0.00059135 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65778 -0.00001 -0.00003 -0.00001 -0.00004 2.65774 R2 2.62724 0.00001 -0.00000 0.00005 0.00005 2.62729 R3 2.05195 -0.00000 0.00001 -0.00002 -0.00001 2.05194 R4 2.78746 0.00003 0.00001 0.00009 0.00010 2.78757 R5 2.65629 -0.00001 0.00001 -0.00001 -0.00000 2.65629 R6 2.58400 -0.00001 -0.00002 -0.00001 -0.00002 2.58398 R7 2.72624 -0.00003 -0.00001 -0.00000 -0.00001 2.72623 R8 2.56909 0.00002 0.00001 0.00001 0.00002 2.56912 R9 2.03994 -0.00000 -0.00000 -0.00000 -0.00001 2.03993 R10 2.57811 0.00005 0.00001 0.00005 0.00006 2.57817 R11 2.56769 0.00001 -0.00000 -0.00000 -0.00000 2.56769 R12 2.03941 -0.00000 -0.00000 -0.00001 -0.00001 2.03940 R13 2.04315 0.00000 -0.00000 -0.00000 -0.00000 2.04315 R14 2.63501 -0.00002 0.00001 -0.00010 -0.00009 2.63492 R15 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R16 2.63296 0.00004 -0.00000 0.00007 0.00007 2.63303 R17 2.77732 0.00001 0.00000 0.00002 0.00002 2.77734 R18 2.62920 -0.00002 0.00000 -0.00004 -0.00004 2.62915 R19 2.04662 -0.00000 0.00000 -0.00001 -0.00001 2.04661 R20 2.05173 -0.00000 0.00000 -0.00001 -0.00001 2.05173 R21 2.32681 -0.00002 -0.00000 -0.00001 -0.00001 2.32680 R22 2.32687 -0.00002 -0.00000 -0.00001 -0.00002 2.32686 A1 2.11103 -0.00001 -0.00001 0.00007 0.00007 2.11109 A2 2.08328 0.00001 0.00002 0.00003 0.00004 2.08332 A3 2.08886 -0.00000 -0.00001 -0.00010 -0.00011 2.08875 A4 2.10205 0.00002 -0.00001 0.00012 0.00011 2.10215 A5 2.07232 0.00005 0.00001 -0.00003 -0.00002 2.07230 A6 2.10758 -0.00001 0.00001 -0.00009 -0.00007 2.10751 A7 2.21220 0.00008 0.00004 0.00034 0.00038 2.21258 A8 2.22816 -0.00004 -0.00001 -0.00030 -0.00032 2.22784 A9 1.83906 0.00006 0.00001 -0.00003 -0.00002 1.83904 A10 1.93486 -0.00003 -0.00000 0.00004 0.00004 1.93489 A11 2.32205 0.00001 0.00000 -0.00000 0.00000 2.32205 A12 2.02606 0.00002 -0.00000 -0.00003 -0.00003 2.02602 A13 1.86577 -0.00000 -0.00001 -0.00002 -0.00003 1.86574 A14 1.92845 0.00000 0.00000 -0.00002 -0.00002 1.92843 A15 2.01939 0.00000 0.00001 0.00003 0.00003 2.01942 A16 2.33532 -0.00001 -0.00001 -0.00000 -0.00002 2.33531 A17 1.85639 -0.00002 -0.00001 0.00004 0.00003 1.85642 A18 2.21103 0.00004 0.00003 0.00011 0.00014 2.21117 A19 2.21537 -0.00002 -0.00002 -0.00015 -0.00017 2.21520 A20 2.07266 -0.00001 0.00000 -0.00007 -0.00006 2.07260 A21 2.12428 0.00001 -0.00002 0.00004 0.00002 2.12430 A22 2.08617 0.00001 0.00001 0.00003 0.00004 2.08621 A23 2.12660 0.00001 0.00000 0.00001 0.00001 2.12661 A24 2.07820 -0.00002 0.00000 -0.00003 -0.00003 2.07817 A25 2.07838 0.00000 -0.00000 0.00003 0.00002 2.07840 A26 2.07191 0.00000 -0.00001 0.00004 0.00003 2.07194 A27 2.08681 -0.00001 0.00001 -0.00007 -0.00006 2.08674 A28 2.12445 0.00001 0.00000 0.00003 0.00003 2.12448 A29 2.11173 -0.00003 0.00000 -0.00003 -0.00003 2.11170 A30 2.08148 0.00002 0.00001 0.00001 0.00002 2.08150 A31 2.08989 0.00001 -0.00002 0.00002 0.00000 2.08989 A32 2.05455 -0.00001 0.00000 -0.00006 -0.00006 2.05450 A33 2.05428 0.00001 -0.00000 0.00004 0.00003 2.05432 A34 2.17435 0.00001 -0.00000 0.00002 0.00002 2.17437 D1 3.10591 0.00060 0.00028 0.00005 0.00033 3.10624 D2 0.01735 -0.00052 -0.00009 0.00005 -0.00004 0.01732 D3 -0.02851 0.00067 0.00032 0.00002 0.00034 -0.02817 D4 -3.11706 -0.00045 -0.00005 0.00002 -0.00003 -3.11709 D5 -0.01244 0.00023 0.00003 0.00009 0.00012 -0.01232 D6 -3.14097 0.00014 0.00001 -0.00004 -0.00003 -3.14099 D7 3.12195 0.00015 -0.00001 0.00012 0.00011 3.12206 D8 -0.00657 0.00007 -0.00003 -0.00001 -0.00004 -0.00661 D9 -2.09439 -0.00308 -0.00000 0.00000 -0.00000 -2.09439 D10 0.94016 -0.00169 0.00061 -0.00002 0.00060 0.94075 D11 0.99308 -0.00194 0.00038 -0.00001 0.00037 0.99345 D12 -2.25556 -0.00054 0.00099 -0.00002 0.00097 -2.25459 D13 -0.01078 0.00052 0.00010 -0.00013 -0.00003 -0.01082 D14 -3.13724 0.00045 0.00012 -0.00021 -0.00010 -3.13734 D15 -3.09916 -0.00061 -0.00027 -0.00014 -0.00040 -3.09957 D16 0.05756 -0.00068 -0.00025 -0.00021 -0.00047 0.05709 D17 3.07298 0.00065 0.00041 -0.00001 0.00041 3.07338 D18 -0.04442 0.00068 0.00044 -0.00017 0.00027 -0.04415 D19 0.01921 -0.00049 -0.00009 0.00003 -0.00007 0.01914 D20 -3.09819 -0.00046 -0.00006 -0.00013 -0.00020 -3.09838 D21 -3.07374 -0.00066 -0.00042 -0.00004 -0.00046 -3.07419 D22 0.09660 -0.00073 -0.00043 -0.00010 -0.00053 0.09607 D23 -0.02104 0.00050 0.00009 -0.00003 0.00006 -0.02098 D24 -3.13389 0.00043 0.00008 -0.00009 -0.00001 -3.13390 D25 -0.00997 0.00030 0.00005 -0.00001 0.00004 -0.00993 D26 3.11193 0.00027 0.00003 0.00012 0.00015 3.11208 D27 -0.00430 0.00004 0.00001 -0.00001 0.00000 -0.00430 D28 3.13047 -0.00015 0.00000 0.00006 0.00007 3.13054 D29 0.01585 -0.00034 -0.00006 0.00002 -0.00004 0.01580 D30 3.12861 -0.00027 -0.00005 0.00009 0.00004 3.12864 D31 -3.11723 -0.00010 -0.00006 -0.00006 -0.00012 -3.11735 D32 -0.00447 -0.00003 -0.00004 0.00000 -0.00004 -0.00451 D33 0.00079 0.00008 0.00002 -0.00016 -0.00014 0.00065 D34 -3.13844 -0.00002 -0.00000 -0.00011 -0.00011 -3.13855 D35 3.12960 0.00016 0.00004 -0.00003 0.00000 3.12961 D36 -0.00963 0.00006 0.00002 0.00002 0.00004 -0.00959 D37 0.00560 -0.00008 -0.00000 0.00008 0.00007 0.00567 D38 3.14059 -0.00016 -0.00004 0.00017 0.00013 3.14072 D39 -3.13836 0.00002 0.00001 0.00003 0.00004 -3.13832 D40 -0.00337 -0.00006 -0.00003 0.00012 0.00010 -0.00327 D41 3.13559 0.00005 0.00001 0.00004 0.00005 3.13564 D42 -0.00577 0.00005 0.00002 0.00002 0.00004 -0.00573 D43 -0.00371 -0.00005 -0.00001 0.00009 0.00008 -0.00362 D44 3.13812 -0.00005 0.00000 0.00007 0.00007 3.13819 D45 -0.00044 -0.00022 -0.00006 0.00007 0.00002 -0.00043 D46 3.12595 -0.00015 -0.00007 0.00015 0.00008 3.12603 D47 -3.13528 -0.00015 -0.00002 -0.00003 -0.00004 -3.13532 D48 -0.00889 -0.00007 -0.00003 0.00005 0.00002 -0.00887 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002047 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-6.519564D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663575 -0.762397 0.928002 2 6 0 0.031167 0.344132 1.448511 3 6 0 1.223667 0.147592 2.294259 4 6 0 1.388393 0.563642 3.586353 5 8 0 2.579259 0.136830 4.084305 6 6 0 3.188434 -0.579749 3.095997 7 6 0 2.405867 -0.619614 1.985938 8 1 0 2.634675 -1.104467 1.047036 9 1 0 4.160421 -0.980522 3.339531 10 1 0 0.765748 1.128338 4.263643 11 6 0 -1.812660 -0.590720 0.164414 12 6 0 -2.277262 0.703482 -0.066619 13 6 0 -1.622369 1.821938 0.444811 14 6 0 -0.469496 1.633988 1.200617 15 1 0 0.062239 2.494516 1.595018 16 1 0 -2.015308 2.810514 0.241726 17 7 0 -3.493532 0.892864 -0.869644 18 8 0 -3.885102 2.045791 -1.052686 19 8 0 -4.049718 -0.112657 -1.312062 20 1 0 -2.357454 -1.433946 -0.241898 21 1 0 -0.298763 -1.764453 1.132558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406416 0.000000 3 C 2.501284 1.475117 0.000000 4 C 3.610511 2.541774 1.367385 0.000000 5 O 4.613766 3.671942 2.245443 1.359517 0.000000 6 C 4.423973 3.679143 2.243239 2.188136 1.364307 7 C 3.249783 2.618555 1.442659 2.235325 2.237280 8 H 3.318077 3.006305 2.261451 3.283890 3.281599 9 H 5.397591 4.730898 3.315080 3.182687 2.074424 10 H 4.091986 3.013230 2.247227 1.079486 2.074626 11 C 1.390300 2.433630 3.781617 4.825864 5.931596 12 C 2.396259 2.784529 4.259021 5.176948 6.413818 13 C 2.798490 2.434237 3.784681 4.529601 5.808544 14 C 2.419638 1.405647 2.504441 3.207667 4.455564 15 H 3.402823 2.155593 2.710333 3.074472 4.253308 16 H 3.881218 3.424534 4.668512 5.274481 6.559272 17 N 3.738994 4.254229 5.728672 6.617968 7.873500 18 O 4.710337 4.948616 6.395680 7.178245 8.474714 19 O 4.111692 4.948035 6.393893 7.350164 8.551396 20 H 2.165379 3.424114 4.664523 5.716400 6.749408 21 H 1.085840 2.157502 2.706152 3.779899 4.539901 6 7 8 9 10 6 C 0.000000 7 C 1.358761 0.000000 8 H 2.186371 1.081189 0.000000 9 H 1.079206 2.245201 2.756591 0.000000 10 H 3.185964 3.306550 4.338763 4.101837 0.000000 11 C 5.797003 4.595079 4.563085 6.775766 5.138778 12 C 6.443807 5.281597 5.351264 7.475392 5.309575 13 C 5.995057 4.956101 5.200860 7.047967 4.557155 14 C 4.676916 3.736732 4.142294 5.731207 3.341204 15 H 4.634344 3.917042 4.457622 5.649275 3.079436 16 H 6.835179 5.861300 6.131716 7.880861 5.171055 17 N 7.908449 6.726429 6.724427 8.933629 6.674396 18 O 8.610456 7.477560 7.539261 9.653008 7.122885 19 O 8.487639 7.266938 7.157524 9.476122 7.471097 20 H 6.529017 5.321241 5.166358 7.450833 6.051413 21 H 4.173627 3.058421 3.007982 5.036824 4.393759 11 12 13 14 15 11 C 0.000000 12 C 1.394342 0.000000 13 C 2.436341 1.393338 0.000000 14 C 2.797702 2.395777 1.391289 0.000000 15 H 3.883369 3.382618 2.147845 1.085727 0.000000 16 H 3.408143 2.145526 1.083018 2.166384 2.499491 17 N 2.468933 1.469704 2.468243 3.738990 4.613389 18 O 3.567567 2.315010 2.722604 4.112581 4.774222 19 O 2.722674 2.314911 3.566692 4.709811 5.670684 20 H 1.083014 2.146101 3.407742 3.880394 4.966084 21 H 2.146354 3.382778 3.884216 3.403408 4.299187 16 17 18 19 20 16 H 0.000000 17 N 2.664146 0.000000 18 O 2.399257 1.231288 0.000000 19 O 3.885616 1.231320 2.180200 0.000000 20 H 4.285604 2.664354 3.885827 2.398920 0.000000 21 H 4.966934 4.612667 5.670545 4.772239 2.497313 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7825559 0.2962811 0.2769773 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.7101686871 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000181 -0.000125 -0.000026 Rot= 1.000000 0.000019 0.000023 0.000016 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) = -665.579380512 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001839218 0.000059218 -0.002570226 2 6 -0.001986681 0.001588077 0.003169083 3 6 -0.001154134 -0.004690078 0.000548927 4 6 0.001313149 0.003036691 -0.001142568 5 8 -0.000003355 0.000005578 0.000002390 6 6 0.000010441 -0.000004577 -0.000007462 7 6 -0.000020738 0.000001984 -0.000002749 8 1 0.000007394 -0.000001853 -0.000000026 9 1 -0.000001103 -0.000001023 -0.000000756 10 1 0.000001750 0.000000167 0.000000652 11 6 -0.000000176 0.000001301 -0.000002667 12 6 0.000004868 -0.000004888 0.000005391 13 6 0.000008019 0.000005904 0.000001280 14 6 -0.000010728 0.000006275 0.000001404 15 1 0.000000491 -0.000001429 -0.000000045 16 1 -0.000002979 -0.000001677 -0.000002310 17 7 -0.000009916 -0.000000986 -0.000007210 18 8 -0.000000831 -0.000005076 -0.000000655 19 8 0.000004716 0.000008085 0.000005105 20 1 0.000000754 -0.000000156 0.000000009 21 1 -0.000000157 -0.000001537 0.000002434 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690078 RMS 0.000995124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003075456 RMS 0.000463008 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 21 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.21D-08 DEPred=-6.52D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.84D-03 DXMaxT set to 1.09D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00406 0.00914 0.01398 0.01562 0.01726 Eigenvalues --- 0.01788 0.01813 0.02001 0.02120 0.02306 Eigenvalues --- 0.02381 0.02494 0.02721 0.02733 0.05086 Eigenvalues --- 0.05237 0.11131 0.11188 0.12304 0.13189 Eigenvalues --- 0.14066 0.15293 0.15939 0.16027 0.16921 Eigenvalues --- 0.20326 0.22088 0.22479 0.23631 0.24891 Eigenvalues --- 0.25996 0.28920 0.30094 0.33916 0.34859 Eigenvalues --- 0.35158 0.35600 0.35774 0.35839 0.36180 Eigenvalues --- 0.36237 0.37120 0.37223 0.39610 0.40635 Eigenvalues --- 0.42630 0.43504 0.45071 0.47222 0.48229 Eigenvalues --- 0.49403 0.50655 0.52424 0.54040 0.86378 Eigenvalues --- 0.911001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.80522181D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18819 -0.19733 0.00914 Iteration 1 RMS(Cart)= 0.00013017 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65774 -0.00002 -0.00000 -0.00002 -0.00002 2.65772 R2 2.62729 -0.00000 0.00001 -0.00000 0.00001 2.62729 R3 2.05194 0.00000 -0.00000 0.00001 0.00000 2.05194 R4 2.78757 -0.00000 0.00002 -0.00001 0.00001 2.78757 R5 2.65629 -0.00000 -0.00000 0.00002 0.00002 2.65631 R6 2.58398 -0.00002 -0.00000 0.00000 -0.00000 2.58398 R7 2.72623 -0.00003 -0.00000 -0.00001 -0.00001 2.72622 R8 2.56912 0.00001 0.00000 -0.00000 0.00000 2.56912 R9 2.03993 -0.00000 -0.00000 -0.00000 -0.00000 2.03993 R10 2.57817 0.00003 0.00001 0.00001 0.00002 2.57819 R11 2.56769 0.00001 -0.00000 -0.00000 -0.00000 2.56768 R12 2.03940 -0.00000 -0.00000 -0.00000 -0.00000 2.03940 R13 2.04315 0.00000 -0.00000 0.00001 0.00001 2.04316 R14 2.63492 0.00001 -0.00002 0.00001 -0.00001 2.63492 R15 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R16 2.63303 0.00001 0.00001 -0.00001 0.00001 2.63304 R17 2.77734 0.00001 0.00000 0.00002 0.00002 2.77736 R18 2.62915 -0.00000 -0.00001 -0.00000 -0.00001 2.62914 R19 2.04661 0.00000 -0.00000 0.00000 0.00000 2.04661 R20 2.05173 -0.00000 -0.00000 -0.00000 -0.00000 2.05172 R21 2.32680 -0.00000 -0.00000 -0.00000 -0.00001 2.32679 R22 2.32686 -0.00001 -0.00000 -0.00001 -0.00001 2.32684 A1 2.11109 -0.00003 0.00001 -0.00002 -0.00001 2.11109 A2 2.08332 0.00001 0.00001 0.00000 0.00001 2.08333 A3 2.08875 0.00001 -0.00002 0.00002 -0.00000 2.08875 A4 2.10215 -0.00001 0.00002 -0.00004 -0.00002 2.10214 A5 2.07230 0.00005 -0.00001 0.00001 0.00001 2.07231 A6 2.10751 0.00001 -0.00002 0.00002 0.00001 2.10752 A7 2.21258 0.00003 0.00006 0.00005 0.00012 2.21269 A8 2.22784 -0.00000 -0.00006 -0.00006 -0.00012 2.22772 A9 1.83904 0.00007 -0.00001 0.00001 0.00000 1.83905 A10 1.93489 -0.00004 0.00001 -0.00001 -0.00000 1.93489 A11 2.32205 0.00002 -0.00000 0.00001 0.00001 2.32206 A12 2.02602 0.00002 -0.00001 -0.00000 -0.00001 2.02602 A13 1.86574 0.00001 -0.00000 0.00001 0.00000 1.86574 A14 1.92843 0.00001 -0.00000 -0.00001 -0.00001 1.92842 A15 2.01942 -0.00000 0.00001 0.00000 0.00001 2.01943 A16 2.33531 -0.00000 -0.00000 0.00000 0.00000 2.33531 A17 1.85642 -0.00003 0.00001 0.00000 0.00001 1.85643 A18 2.21117 0.00003 0.00002 0.00004 0.00006 2.21123 A19 2.21520 0.00000 -0.00003 -0.00004 -0.00007 2.21513 A20 2.07260 -0.00000 -0.00001 0.00001 -0.00000 2.07260 A21 2.12430 -0.00000 0.00001 -0.00001 -0.00001 2.12429 A22 2.08621 0.00000 0.00001 0.00000 0.00001 2.08622 A23 2.12661 0.00001 0.00000 0.00001 0.00001 2.12662 A24 2.07817 -0.00001 -0.00001 0.00000 -0.00001 2.07816 A25 2.07840 -0.00001 0.00000 -0.00001 -0.00001 2.07840 A26 2.07194 -0.00001 0.00001 -0.00002 -0.00001 2.07193 A27 2.08674 -0.00000 -0.00001 -0.00001 -0.00002 2.08672 A28 2.12448 0.00001 0.00001 0.00003 0.00004 2.12451 A29 2.11170 -0.00003 -0.00000 0.00000 -0.00000 2.11170 A30 2.08150 0.00001 0.00000 -0.00001 -0.00001 2.08149 A31 2.08989 0.00001 0.00000 0.00001 0.00001 2.08990 A32 2.05450 0.00000 -0.00001 0.00002 0.00001 2.05451 A33 2.05432 -0.00000 0.00001 -0.00002 -0.00001 2.05431 A34 2.17437 -0.00000 0.00000 -0.00001 -0.00000 2.17437 D1 3.10624 0.00060 0.00002 0.00007 0.00009 3.10632 D2 0.01732 -0.00052 0.00001 0.00008 0.00009 0.01741 D3 -0.02817 0.00067 0.00001 0.00006 0.00007 -0.02810 D4 -3.11709 -0.00044 0.00000 0.00007 0.00008 -3.11701 D5 -0.01232 0.00022 0.00002 -0.00006 -0.00005 -0.01237 D6 -3.14099 0.00014 -0.00001 -0.00003 -0.00004 -3.14103 D7 3.12206 0.00015 0.00002 -0.00005 -0.00003 3.12203 D8 -0.00661 0.00007 -0.00000 -0.00002 -0.00002 -0.00663 D9 -2.09439 -0.00308 -0.00000 0.00000 -0.00000 -2.09440 D10 0.94075 -0.00169 0.00002 -0.00002 -0.00000 0.94075 D11 0.99345 -0.00194 0.00001 -0.00002 -0.00001 0.99344 D12 -2.25459 -0.00055 0.00003 -0.00004 -0.00001 -2.25460 D13 -0.01082 0.00052 -0.00002 -0.00007 -0.00010 -0.01091 D14 -3.13734 0.00045 -0.00004 -0.00000 -0.00004 -3.13738 D15 -3.09957 -0.00060 -0.00003 -0.00006 -0.00009 -3.09966 D16 0.05709 -0.00067 -0.00005 0.00002 -0.00003 0.05706 D17 3.07338 0.00065 0.00001 0.00001 0.00002 3.07340 D18 -0.04415 0.00068 -0.00002 0.00000 -0.00001 -0.04416 D19 0.01914 -0.00049 0.00000 0.00003 0.00003 0.01918 D20 -3.09838 -0.00046 -0.00003 0.00002 -0.00000 -3.09839 D21 -3.07419 -0.00066 -0.00002 -0.00002 -0.00004 -3.07423 D22 0.09607 -0.00072 -0.00003 0.00005 0.00002 0.09608 D23 -0.02098 0.00050 -0.00000 -0.00003 -0.00003 -0.02101 D24 -3.13390 0.00043 -0.00001 0.00004 0.00002 -3.13388 D25 -0.00993 0.00030 -0.00000 -0.00002 -0.00002 -0.00995 D26 3.11208 0.00027 0.00002 -0.00002 0.00001 3.11209 D27 -0.00430 0.00004 -0.00000 0.00000 0.00000 -0.00429 D28 3.13054 -0.00015 0.00001 0.00002 0.00003 3.13057 D29 0.01580 -0.00034 0.00000 0.00002 0.00002 0.01582 D30 3.12864 -0.00027 0.00002 -0.00005 -0.00003 3.12861 D31 -3.11735 -0.00010 -0.00001 -0.00000 -0.00002 -3.11737 D32 -0.00451 -0.00003 -0.00000 -0.00006 -0.00007 -0.00458 D33 0.00065 0.00008 -0.00003 0.00004 0.00001 0.00065 D34 -3.13855 -0.00002 -0.00002 0.00003 0.00001 -3.13854 D35 3.12961 0.00016 -0.00000 0.00000 -0.00000 3.12960 D36 -0.00959 0.00006 0.00000 -0.00000 0.00000 -0.00959 D37 0.00567 -0.00008 0.00001 -0.00003 -0.00001 0.00566 D38 3.14072 -0.00016 0.00003 -0.00002 0.00001 3.14073 D39 -3.13832 0.00002 0.00001 -0.00002 -0.00001 -3.13833 D40 -0.00327 -0.00006 0.00002 -0.00001 0.00001 -0.00326 D41 3.13564 0.00005 0.00001 0.00005 0.00006 3.13570 D42 -0.00573 0.00005 0.00000 0.00006 0.00007 -0.00566 D43 -0.00362 -0.00005 0.00002 0.00005 0.00006 -0.00356 D44 3.13819 -0.00005 0.00001 0.00006 0.00007 3.13826 D45 -0.00043 -0.00022 0.00001 0.00005 0.00006 -0.00037 D46 3.12603 -0.00015 0.00003 -0.00003 -0.00000 3.12603 D47 -3.13532 -0.00014 -0.00001 0.00004 0.00003 -3.13529 D48 -0.00887 -0.00007 0.00001 -0.00004 -0.00003 -0.00890 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000472 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.443054D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4751 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4056 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3674 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4427 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3595 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3643 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3588 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0792 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0812 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3943 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3933 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4697 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3913 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2313 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2313 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.9567 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.3656 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.6765 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4445 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.7342 -DE/DX = 0.0001 ! ! A6 A(3,2,14) 120.7513 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.7712 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.646 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.3693 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 110.8612 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.0435 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0827 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8989 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4909 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7044 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8031 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.3652 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6905 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.9216 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.7514 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7132 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5312 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.8459 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0703 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.0836 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.7137 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5615 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7237 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9915 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.2611 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.7418 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7141 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7037 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5822 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 177.9742 -DE/DX = 0.0006 ! ! D2 D(11,1,2,14) 0.9923 -DE/DX = -0.0005 ! ! D3 D(21,1,2,3) -1.6142 -DE/DX = 0.0007 ! ! D4 D(21,1,2,14) -178.596 -DE/DX = -0.0004 ! ! D5 D(2,1,11,12) -0.706 -DE/DX = 0.0002 ! ! D6 D(2,1,11,20) -179.9657 -DE/DX = 0.0001 ! ! D7 D(21,1,11,12) 178.881 -DE/DX = 0.0002 ! ! D8 D(21,1,11,20) -0.3786 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -120.0 -DE/DX = -0.0031 ! ! D10 D(1,2,3,7) 53.9012 -DE/DX = -0.0017 ! ! D11 D(14,2,3,4) 56.9205 -DE/DX = -0.0019 ! ! D12 D(14,2,3,7) -129.1784 -DE/DX = -0.0006 ! ! D13 D(1,2,14,13) -0.6197 -DE/DX = 0.0005 ! ! D14 D(1,2,14,15) -179.7566 -DE/DX = 0.0004 ! ! D15 D(3,2,14,13) -177.592 -DE/DX = -0.0006 ! ! D16 D(3,2,14,15) 3.2712 -DE/DX = -0.0007 ! ! D17 D(2,3,4,5) 176.0918 -DE/DX = 0.0006 ! ! D18 D(2,3,4,10) -2.5294 -DE/DX = 0.0007 ! ! D19 D(7,3,4,5) 1.0969 -DE/DX = -0.0005 ! ! D20 D(7,3,4,10) -177.5243 -DE/DX = -0.0005 ! ! D21 D(2,3,7,6) -176.1384 -DE/DX = -0.0007 ! ! D22 D(2,3,7,8) 5.5043 -DE/DX = -0.0007 ! ! D23 D(4,3,7,6) -1.202 -DE/DX = 0.0005 ! ! D24 D(4,3,7,8) -179.5593 -DE/DX = 0.0004 ! ! D25 D(3,4,5,6) -0.5691 -DE/DX = 0.0003 ! ! D26 D(10,4,5,6) 178.309 -DE/DX = 0.0003 ! ! D27 D(4,5,6,7) -0.2461 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.3667 -DE/DX = -0.0002 ! ! D29 D(5,6,7,3) 0.9056 -DE/DX = -0.0003 ! ! D30 D(5,6,7,8) 179.258 -DE/DX = -0.0003 ! ! D31 D(9,6,7,3) -178.611 -DE/DX = -0.0001 ! ! D32 D(9,6,7,8) -0.2586 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.0371 -DE/DX = 0.0001 ! ! D34 D(1,11,12,17) -179.8256 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.3133 -DE/DX = 0.0002 ! ! D36 D(20,11,12,17) -0.5494 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) 0.3249 -DE/DX = -0.0001 ! ! D38 D(11,12,13,16) 179.9498 -DE/DX = -0.0002 ! ! D39 D(17,12,13,14) -179.8124 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.1876 -DE/DX = -0.0001 ! ! D41 D(11,12,17,18) 179.6588 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.3283 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.2076 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.8052 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.0245 -DE/DX = -0.0002 ! ! D46 D(12,13,14,15) 179.1082 -DE/DX = -0.0002 ! ! D47 D(16,13,14,2) -179.6409 -DE/DX = -0.0001 ! ! D48 D(16,13,14,15) -0.5082 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03044125 RMS(Int)= 0.01559995 Iteration 2 RMS(Cart)= 0.00155290 RMS(Int)= 0.01558167 Iteration 3 RMS(Cart)= 0.00001439 RMS(Int)= 0.01558167 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01558167 Iteration 1 RMS(Cart)= 0.01832805 RMS(Int)= 0.00896815 Iteration 2 RMS(Cart)= 0.01054864 RMS(Int)= 0.01000179 Iteration 3 RMS(Cart)= 0.00606903 RMS(Int)= 0.01136414 Iteration 4 RMS(Cart)= 0.00349120 RMS(Int)= 0.01232056 Iteration 5 RMS(Cart)= 0.00200817 RMS(Int)= 0.01291445 Iteration 6 RMS(Cart)= 0.00115507 RMS(Int)= 0.01326842 Iteration 7 RMS(Cart)= 0.00066437 RMS(Int)= 0.01347576 Iteration 8 RMS(Cart)= 0.00038212 RMS(Int)= 0.01359619 Iteration 9 RMS(Cart)= 0.00021979 RMS(Int)= 0.01366583 Iteration 10 RMS(Cart)= 0.00012641 RMS(Int)= 0.01370601 Iteration 11 RMS(Cart)= 0.00007271 RMS(Int)= 0.01372916 Iteration 12 RMS(Cart)= 0.00004182 RMS(Int)= 0.01374249 Iteration 13 RMS(Cart)= 0.00002405 RMS(Int)= 0.01375016 Iteration 14 RMS(Cart)= 0.00001383 RMS(Int)= 0.01375458 Iteration 15 RMS(Cart)= 0.00000796 RMS(Int)= 0.01375712 Iteration 16 RMS(Cart)= 0.00000458 RMS(Int)= 0.01375858 Iteration 17 RMS(Cart)= 0.00000263 RMS(Int)= 0.01375942 Iteration 18 RMS(Cart)= 0.00000151 RMS(Int)= 0.01375990 Iteration 19 RMS(Cart)= 0.00000087 RMS(Int)= 0.01376018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667080 -0.746675 0.949649 2 6 0 0.070317 0.364686 1.398764 3 6 0 1.248443 0.178495 2.266754 4 6 0 1.337078 0.475906 3.600218 5 8 0 2.518817 0.048828 4.118349 6 6 0 3.191917 -0.571494 3.107809 7 6 0 2.456458 -0.552666 1.965769 8 1 0 2.734043 -0.972304 1.008454 9 1 0 4.161338 -0.969411 3.365854 10 1 0 0.661355 0.952741 4.294686 11 6 0 -1.830314 -0.584191 0.205642 12 6 0 -2.278857 0.707521 -0.063932 13 6 0 -1.597339 1.831612 0.396130 14 6 0 -0.430889 1.651501 1.132777 15 1 0 0.115201 2.517334 1.494762 16 1 0 -1.983337 2.818712 0.173407 17 7 0 -3.510532 0.887945 -0.845315 18 8 0 -3.888790 2.039888 -1.060062 19 8 0 -4.092024 -0.123573 -1.239143 20 1 0 -2.400588 -1.432714 -0.152106 21 1 0 -0.320584 -1.747040 1.191345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407332 0.000000 3 C 2.501986 1.475146 0.000000 4 C 3.540744 2.542332 1.369100 0.000000 5 O 4.563269 3.673018 2.249237 1.359177 0.000000 6 C 4.424952 3.679899 2.246542 2.186308 1.363472 7 C 3.290384 2.618530 1.443776 2.232128 2.235908 8 H 3.409106 3.005880 2.261562 3.281167 3.280317 9 H 5.403820 4.731354 3.318232 3.181244 2.073870 10 H 3.980204 3.013553 2.248696 1.079935 2.073238 11 C 1.390346 2.436454 3.782673 4.762281 5.884295 12 C 2.395801 2.788483 4.260729 5.153118 6.398674 13 C 2.796307 2.436847 3.785565 4.551365 5.828891 14 C 2.416728 1.406360 2.505156 3.255149 4.492546 15 H 3.400422 2.155255 2.711158 3.177005 4.330601 16 H 3.879056 3.426549 4.668753 5.315725 6.595773 17 N 3.738863 4.258188 5.730282 6.590285 7.854624 18 O 4.709914 4.952439 6.397160 7.174534 8.475712 19 O 4.112093 4.951973 6.395557 7.297530 8.510915 20 H 2.165540 3.426546 4.665008 5.629646 6.680741 21 H 1.085912 2.157594 2.706665 3.673145 4.455860 6 7 8 9 10 6 C 0.000000 7 C 1.358495 0.000000 8 H 2.185769 1.081480 0.000000 9 H 1.079214 2.245112 2.755814 0.000000 10 H 3.183663 3.303407 4.336029 4.099668 0.000000 11 C 5.800478 4.634162 4.650645 6.784927 5.029001 12 C 6.451759 5.303864 5.394534 7.486765 5.263320 13 C 6.005422 4.958006 5.195936 7.058849 4.590518 14 C 4.686916 3.726795 4.112980 5.739718 3.417445 15 H 4.648544 3.889504 4.390035 5.659470 3.253584 16 H 6.847442 5.855812 6.109237 7.892948 5.240342 17 N 7.917068 6.751483 6.774341 8.946580 6.620306 18 O 8.621304 7.492607 7.563992 9.666911 7.110488 19 O 8.494259 7.303301 7.236521 9.488911 7.374031 20 H 6.530303 5.371292 5.284251 7.459863 5.902529 21 H 4.170421 3.120613 3.156646 5.041906 4.228917 11 12 13 14 15 11 C 0.000000 12 C 1.393694 0.000000 13 C 2.434475 1.392733 0.000000 14 C 2.795763 2.395454 1.391292 0.000000 15 H 3.881536 3.381784 2.147091 1.085778 0.000000 16 H 3.406495 2.144945 1.083036 2.166303 2.498133 17 N 2.468770 1.469739 2.468198 3.738992 4.612679 18 O 3.567229 2.315029 2.722980 4.112963 4.773575 19 O 2.723033 2.315040 3.566556 4.709650 5.670041 20 H 1.083138 2.145507 3.406112 3.878534 4.964298 21 H 2.145486 3.381630 3.881909 3.400835 4.297308 16 17 18 19 20 16 H 0.000000 17 N 2.664204 0.000000 18 O 2.399742 1.231328 0.000000 19 O 3.885730 1.231423 2.180353 0.000000 20 H 4.284237 2.664202 3.885627 2.399262 0.000000 21 H 4.964578 4.611604 5.669369 4.771444 2.496012 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7740088 0.2952939 0.2782646 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.6003725849 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.16D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.011712 -0.011109 0.003435 Rot= 0.999999 0.000574 -0.000872 0.001335 Ang= 0.19 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) = -665.577396541 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003830632 -0.000520878 -0.003815042 2 6 -0.008691952 0.003819930 0.006870554 3 6 0.000793840 -0.011370610 0.003460767 4 6 0.000629361 0.005901530 -0.002273703 5 8 -0.000576644 -0.000192428 -0.000152644 6 6 -0.000117475 -0.001406302 0.000205299 7 6 0.001006850 0.002540926 -0.002030723 8 1 0.000262803 0.000532672 -0.000026968 9 1 0.000031788 0.000021078 -0.000074703 10 1 0.000337211 0.000584278 -0.000468934 11 6 -0.000056249 -0.000337722 0.000003616 12 6 0.000159035 0.000150435 0.000037393 13 6 -0.000157372 0.000330282 -0.000271769 14 6 0.002422486 -0.000160670 -0.001461508 15 1 -0.000000180 0.000023399 0.000024330 16 1 -0.000021880 0.000017719 0.000115849 17 7 -0.000373441 0.000031253 -0.000176382 18 8 0.000078997 -0.000181517 0.000029435 19 8 0.000174298 0.000197465 0.000094043 20 1 0.000059998 -0.000002412 0.000133745 21 1 0.000207894 0.000021572 -0.000222656 ------------------------------------------------------------------- Cartesian Forces: Max 0.011370610 RMS 0.002433295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004947494 RMS 0.000912240 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 22 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00924 0.01398 0.01567 0.01729 Eigenvalues --- 0.01788 0.01814 0.02007 0.02120 0.02306 Eigenvalues --- 0.02392 0.02496 0.02722 0.02733 0.05088 Eigenvalues --- 0.05238 0.11130 0.11188 0.12304 0.13152 Eigenvalues --- 0.14033 0.15288 0.15939 0.16026 0.16841 Eigenvalues --- 0.20280 0.22056 0.22468 0.23599 0.24810 Eigenvalues --- 0.25936 0.28900 0.30075 0.33909 0.34854 Eigenvalues --- 0.35155 0.35600 0.35770 0.35836 0.36179 Eigenvalues --- 0.36237 0.37111 0.37220 0.39604 0.40625 Eigenvalues --- 0.42611 0.43477 0.45054 0.47212 0.48227 Eigenvalues --- 0.49390 0.50653 0.52422 0.54035 0.86377 Eigenvalues --- 0.911001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.46436874D-04 EMin= 4.06176149D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05579906 RMS(Int)= 0.00110865 Iteration 2 RMS(Cart)= 0.00184840 RMS(Int)= 0.00018731 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00018730 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00001104 Iteration 4 RMS(Cart)= 0.00000339 RMS(Int)= 0.00001197 Iteration 5 RMS(Cart)= 0.00000195 RMS(Int)= 0.00001254 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00001289 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65947 -0.00070 0.00000 -0.00344 -0.00336 2.65611 R2 2.62737 -0.00003 0.00000 0.00084 0.00083 2.62821 R3 2.05208 -0.00000 0.00000 -0.00006 -0.00006 2.05202 R4 2.78762 0.00152 0.00000 0.00870 0.00870 2.79632 R5 2.65764 -0.00071 0.00000 -0.00256 -0.00249 2.65515 R6 2.58722 -0.00179 0.00000 -0.00569 -0.00559 2.58163 R7 2.72834 -0.00029 0.00000 -0.00296 -0.00288 2.72546 R8 2.56847 0.00006 0.00000 0.00218 0.00216 2.57063 R9 2.04078 -0.00025 0.00000 -0.00090 -0.00090 2.03988 R10 2.57659 0.00075 0.00000 0.00102 0.00091 2.57750 R11 2.56718 0.00001 0.00000 0.00133 0.00128 2.56846 R12 2.03942 0.00000 0.00000 -0.00002 -0.00002 2.03940 R13 2.04370 -0.00012 0.00000 -0.00036 -0.00036 2.04334 R14 2.63370 0.00059 0.00000 0.00107 0.00099 2.63469 R15 2.04683 -0.00007 0.00000 -0.00031 -0.00031 2.04652 R16 2.63188 0.00033 0.00000 0.00036 0.00029 2.63217 R17 2.77740 0.00013 0.00000 0.00269 0.00269 2.78009 R18 2.62916 0.00019 0.00000 0.00133 0.00133 2.63049 R19 2.04664 0.00000 0.00000 0.00001 0.00001 2.04665 R20 2.05182 0.00003 0.00000 -0.00035 -0.00035 2.05148 R21 2.32687 -0.00020 0.00000 -0.00068 -0.00068 2.32619 R22 2.32705 -0.00027 0.00000 -0.00108 -0.00108 2.32597 A1 2.11398 -0.00054 0.00000 -0.00386 -0.00372 2.11025 A2 2.08204 0.00021 0.00000 0.00068 0.00062 2.08266 A3 2.08716 0.00033 0.00000 0.00317 0.00311 2.09027 A4 2.10200 -0.00045 0.00000 -0.00149 -0.00231 2.09969 A5 2.06630 0.00125 0.00000 0.00802 0.00755 2.07385 A6 2.10761 -0.00048 0.00000 0.00127 0.00047 2.10808 A7 2.21103 -0.00088 0.00000 0.00519 0.00438 2.21540 A8 2.22621 -0.00027 0.00000 -0.00226 -0.00312 2.22309 A9 1.83267 0.00156 0.00000 0.00782 0.00732 1.83999 A10 1.93833 -0.00077 0.00000 -0.00403 -0.00394 1.93440 A11 2.32093 0.00018 0.00000 0.00163 0.00157 2.32250 A12 2.02375 0.00058 0.00000 0.00256 0.00249 2.02624 A13 1.86465 0.00036 0.00000 0.00141 0.00128 1.86593 A14 1.92783 -0.00031 0.00000 0.00012 -0.00000 1.92782 A15 2.01970 0.00023 0.00000 0.00037 0.00039 2.02010 A16 2.33563 0.00009 0.00000 -0.00041 -0.00038 2.33525 A17 1.85953 -0.00071 0.00000 -0.00327 -0.00321 1.85632 A18 2.20905 0.00042 0.00000 0.00301 0.00296 2.21201 A19 2.21406 0.00032 0.00000 0.00053 0.00048 2.21455 A20 2.07269 -0.00013 0.00000 -0.00078 -0.00081 2.07188 A21 2.12432 -0.00004 0.00000 0.00022 0.00023 2.12455 A22 2.08603 0.00017 0.00000 0.00064 0.00065 2.08668 A23 2.12548 0.00020 0.00000 0.00284 0.00274 2.12822 A24 2.07867 -0.00010 0.00000 -0.00135 -0.00131 2.07736 A25 2.07901 -0.00010 0.00000 -0.00145 -0.00141 2.07760 A26 2.07222 -0.00028 0.00000 -0.00167 -0.00168 2.07054 A27 2.08666 0.00019 0.00000 -0.00018 -0.00018 2.08648 A28 2.12431 0.00009 0.00000 0.00185 0.00186 2.12617 A29 2.11459 -0.00044 0.00000 -0.00332 -0.00319 2.11140 A30 2.07985 0.00023 0.00000 0.00094 0.00086 2.08071 A31 2.08858 0.00021 0.00000 0.00252 0.00244 2.09102 A32 2.05443 0.00002 0.00000 0.00043 0.00043 2.05487 A33 2.05434 -0.00007 0.00000 -0.00066 -0.00066 2.05368 A34 2.17442 0.00005 0.00000 0.00023 0.00023 2.17464 D1 3.06589 0.00137 0.00000 0.04073 0.04077 3.10666 D2 0.05262 -0.00134 0.00000 -0.02785 -0.02794 0.02468 D3 -0.07355 0.00149 0.00000 0.04032 0.04036 -0.03319 D4 -3.08682 -0.00122 0.00000 -0.02826 -0.02835 -3.11517 D5 -0.02769 0.00062 0.00000 0.01278 0.01274 -0.01495 D6 3.13224 0.00041 0.00000 0.00777 0.00775 3.13999 D7 3.11174 0.00050 0.00000 0.01319 0.01315 3.12489 D8 -0.01151 0.00030 0.00000 0.00818 0.00816 -0.00335 D9 -1.88496 -0.00495 0.00000 0.00000 0.00001 -1.88495 D10 1.05560 -0.00162 0.00000 0.08156 0.08155 1.13715 D11 1.12526 -0.00204 0.00000 0.07071 0.07059 1.19585 D12 -2.21737 0.00129 0.00000 0.15227 0.15213 -2.06524 D13 -0.04614 0.00132 0.00000 0.02623 0.02633 -0.01981 D14 3.11553 0.00108 0.00000 0.01844 0.01856 3.13409 D15 -3.05899 -0.00141 0.00000 -0.04238 -0.04251 -3.10150 D16 0.10268 -0.00165 0.00000 -0.05017 -0.05028 0.05241 D17 3.02954 0.00075 0.00000 0.03571 0.03598 3.06553 D18 -0.09032 0.00106 0.00000 0.02602 0.02622 -0.06410 D19 0.05259 -0.00186 0.00000 -0.03015 -0.03023 0.02236 D20 -3.06727 -0.00155 0.00000 -0.03984 -0.03999 -3.10726 D21 -3.02979 -0.00059 0.00000 -0.03594 -0.03582 -3.06560 D22 0.14522 -0.00118 0.00000 -0.04418 -0.04410 0.10112 D23 -0.05475 0.00197 0.00000 0.03165 0.03173 -0.02302 D24 3.12025 0.00138 0.00000 0.02341 0.02345 -3.13948 D25 -0.03025 0.00105 0.00000 0.01717 0.01716 -0.01310 D26 3.09366 0.00079 0.00000 0.02506 0.02510 3.11876 D27 -0.00702 0.00032 0.00000 0.00453 0.00451 -0.00251 D28 3.14101 -0.00050 0.00000 -0.00707 -0.00704 3.13396 D29 0.03880 -0.00149 0.00000 -0.02290 -0.02284 0.01597 D30 -3.13632 -0.00090 0.00000 -0.01457 -0.01448 3.13238 D31 -3.11083 -0.00046 0.00000 -0.00841 -0.00841 -3.11924 D32 -0.00277 0.00013 0.00000 -0.00008 -0.00005 -0.00282 D33 -0.00497 0.00021 0.00000 0.00498 0.00497 0.00000 D34 -3.13748 -0.00003 0.00000 -0.00017 -0.00017 -3.13765 D35 3.11870 0.00041 0.00000 0.00987 0.00985 3.12855 D36 -0.01381 0.00017 0.00000 0.00472 0.00471 -0.00911 D37 0.01126 -0.00023 0.00000 -0.00654 -0.00652 0.00473 D38 -3.13153 -0.00036 0.00000 -0.00719 -0.00717 -3.13870 D39 -3.13942 0.00001 0.00000 -0.00139 -0.00138 -3.14080 D40 0.00098 -0.00012 0.00000 -0.00204 -0.00203 -0.00105 D41 3.13244 0.00013 0.00000 0.00458 0.00457 3.13701 D42 -0.00892 0.00010 0.00000 0.00465 0.00464 -0.00428 D43 -0.00031 -0.00010 0.00000 -0.00046 -0.00045 -0.00076 D44 3.14151 -0.00014 0.00000 -0.00038 -0.00037 3.14114 D45 0.01498 -0.00057 0.00000 -0.00961 -0.00958 0.00539 D46 3.13639 -0.00033 0.00000 -0.00180 -0.00179 3.13460 D47 -3.12539 -0.00045 0.00000 -0.00894 -0.00892 -3.13431 D48 -0.00398 -0.00021 0.00000 -0.00113 -0.00113 -0.00510 Item Value Threshold Converged? Maximum Force 0.002162 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.197166 0.001800 NO RMS Displacement 0.055645 0.001200 NO Predicted change in Energy=-4.490558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714162 -0.763271 1.000323 2 6 0 0.026352 0.342726 1.451972 3 6 0 1.218697 0.144672 2.305636 4 6 0 1.329362 0.422899 3.638557 5 8 0 2.539292 0.025699 4.116855 6 6 0 3.214184 -0.534808 3.072481 7 6 0 2.455701 -0.503330 1.945068 8 1 0 2.733333 -0.867968 0.965706 9 1 0 4.206415 -0.896020 3.295370 10 1 0 0.659376 0.872005 4.355951 11 6 0 -1.860342 -0.589946 0.231871 12 6 0 -2.274892 0.706650 -0.069513 13 6 0 -1.575790 1.826020 0.375908 14 6 0 -0.427461 1.635148 1.139167 15 1 0 0.135728 2.494051 1.490766 16 1 0 -1.934151 2.815792 0.121141 17 7 0 -3.489196 0.898070 -0.877683 18 8 0 -3.836304 2.052797 -1.125475 19 8 0 -4.086932 -0.108324 -1.258312 20 1 0 -2.440019 -1.432525 -0.124308 21 1 0 -0.384560 -1.765237 1.258328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405552 0.000000 3 C 2.502828 1.479748 0.000000 4 C 3.541648 2.546649 1.366140 0.000000 5 O 4.573861 3.676545 2.244692 1.360319 0.000000 6 C 4.447238 3.682172 2.243148 2.188652 1.363952 7 C 3.317852 2.619292 1.442253 2.234826 2.236855 8 H 3.449258 3.004993 2.261631 3.283536 3.281163 9 H 5.431108 4.733449 3.314977 3.183513 2.074536 10 H 3.977559 3.018933 2.246252 1.079459 2.075448 11 C 1.390787 2.432722 3.784263 4.775519 5.901601 12 C 2.396058 2.782639 4.261727 5.178894 6.416053 13 C 2.799415 2.434118 3.789451 4.588414 5.845489 14 C 2.419481 1.405044 2.508387 3.286781 4.500953 15 H 3.401910 2.154453 2.712271 3.213634 4.332001 16 H 3.882142 3.425016 4.674114 5.361778 6.615288 17 N 3.740024 4.253796 5.732834 6.621233 7.877126 18 O 4.711373 4.948503 6.400508 7.213646 8.499375 19 O 4.111686 4.946533 6.396517 7.321050 8.533301 20 H 2.165936 3.423325 4.666731 5.640034 6.701300 21 H 1.085882 2.156352 2.704633 3.659366 4.464027 6 7 8 9 10 6 C 0.000000 7 C 1.359172 0.000000 8 H 2.186484 1.081291 0.000000 9 H 1.079201 2.245556 2.756463 0.000000 10 H 3.186450 3.306159 4.338498 4.102710 0.000000 11 C 5.815747 4.644434 4.660221 6.803252 5.049190 12 C 6.445409 5.282149 5.351020 7.476518 5.312439 13 C 5.982380 4.913355 5.116051 7.026141 4.663353 14 C 4.659184 3.679020 4.035629 5.703405 3.480130 15 H 4.599207 3.817454 4.280936 5.596398 3.333846 16 H 6.814857 5.797765 6.005729 7.846006 5.332758 17 N 7.911526 6.728570 6.725834 8.936194 6.678493 18 O 8.603948 7.453278 7.487593 9.639747 7.186894 19 O 8.499644 7.295458 7.213829 9.494002 7.416767 20 H 6.557085 5.395719 5.316994 7.493805 5.915220 21 H 4.213794 3.182939 3.257602 5.097266 4.200014 11 12 13 14 15 11 C 0.000000 12 C 1.394219 0.000000 13 C 2.436926 1.392886 0.000000 14 C 2.797745 2.394998 1.391997 0.000000 15 H 3.883316 3.382360 2.149062 1.085595 0.000000 16 H 3.408336 2.144978 1.083040 2.168042 2.502755 17 N 2.469508 1.471162 2.468543 3.739678 4.614843 18 O 3.568040 2.316285 2.723142 4.113787 4.776658 19 O 2.722188 2.315365 3.566258 4.709493 5.671035 20 H 1.082972 2.146238 3.408111 3.880383 4.965977 21 H 2.147756 3.383303 3.885205 3.402742 4.297238 16 17 18 19 20 16 H 0.000000 17 N 2.663357 0.000000 18 O 2.398833 1.230967 0.000000 19 O 3.884303 1.230852 2.179658 0.000000 20 H 4.285363 2.664587 3.885797 2.398290 0.000000 21 H 4.967922 4.614598 5.672252 4.773510 2.499458 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7831678 0.2942387 0.2783805 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.3530445424 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.006053 -0.014315 0.002635 Rot= 0.999996 0.001262 0.001536 0.001968 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.577879292 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001911173 -0.000163962 -0.002832113 2 6 -0.002513255 0.002554481 0.004281121 3 6 -0.001128624 -0.005833336 -0.000409986 4 6 0.001177635 0.003360309 -0.000848064 5 8 0.000139139 -0.000096152 0.000017014 6 6 -0.000272721 0.000172618 0.000153363 7 6 0.000585067 0.000295130 -0.000109489 8 1 -0.000174048 0.000023383 0.000033789 9 1 0.000010448 -0.000013300 0.000036002 10 1 0.000004978 -0.000017625 0.000012602 11 6 -0.000152961 0.000054868 0.000091939 12 6 -0.000158249 -0.000069904 -0.000203968 13 6 0.000023985 -0.000082072 0.000110269 14 6 0.000434902 -0.000196238 -0.000404807 15 1 -0.000035839 0.000083454 -0.000005186 16 1 0.000075244 0.000029583 0.000075014 17 7 0.000253567 -0.000023374 0.000184796 18 8 0.000069531 0.000145281 0.000036065 19 8 -0.000169773 -0.000264059 -0.000129466 20 1 -0.000029248 -0.000006421 -0.000014249 21 1 -0.000050953 0.000047339 -0.000074645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005833336 RMS 0.001216034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003113979 RMS 0.000481681 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 22 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.83D-04 DEPred=-4.49D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.8300D+00 7.1893D-01 Trust test= 1.08D+00 RLast= 2.40D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00820 0.01401 0.01566 0.01725 Eigenvalues --- 0.01789 0.01807 0.01978 0.02121 0.02306 Eigenvalues --- 0.02374 0.02494 0.02721 0.02733 0.05083 Eigenvalues --- 0.05241 0.11131 0.11188 0.12304 0.13183 Eigenvalues --- 0.14038 0.15319 0.15947 0.16028 0.16905 Eigenvalues --- 0.20555 0.22102 0.22488 0.23620 0.24894 Eigenvalues --- 0.26005 0.28921 0.30190 0.33960 0.34864 Eigenvalues --- 0.35161 0.35600 0.35770 0.35838 0.36183 Eigenvalues --- 0.36237 0.37086 0.37228 0.39605 0.40635 Eigenvalues --- 0.42615 0.43625 0.45151 0.47218 0.48228 Eigenvalues --- 0.49409 0.50679 0.52424 0.54075 0.86417 Eigenvalues --- 0.911061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52751200D-05 EMin= 4.06227031D-03 Quartic linear search produced a step of 0.18532. Iteration 1 RMS(Cart)= 0.01471099 RMS(Int)= 0.00008783 Iteration 2 RMS(Cart)= 0.00012754 RMS(Int)= 0.00004691 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004691 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000229 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65611 0.00016 -0.00062 0.00073 0.00013 2.65623 R2 2.62821 0.00004 0.00015 0.00011 0.00026 2.62847 R3 2.05202 -0.00008 -0.00001 -0.00015 -0.00016 2.05186 R4 2.79632 -0.00009 0.00161 -0.00150 0.00011 2.79643 R5 2.65515 -0.00028 -0.00046 -0.00027 -0.00072 2.65443 R6 2.58163 0.00003 -0.00104 0.00080 -0.00021 2.58142 R7 2.72546 0.00008 -0.00053 0.00064 0.00013 2.72560 R8 2.57063 0.00001 0.00040 -0.00009 0.00030 2.57093 R9 2.03988 -0.00000 -0.00017 0.00017 0.00001 2.03989 R10 2.57750 -0.00016 0.00017 -0.00068 -0.00055 2.57695 R11 2.56846 0.00006 0.00024 -0.00007 0.00015 2.56861 R12 2.03940 0.00002 -0.00000 0.00009 0.00008 2.03948 R13 2.04334 -0.00008 -0.00007 -0.00015 -0.00021 2.04313 R14 2.63469 -0.00016 0.00018 -0.00058 -0.00041 2.63428 R15 2.04652 0.00003 -0.00006 0.00015 0.00009 2.04661 R16 2.63217 0.00013 0.00005 0.00028 0.00031 2.63249 R17 2.78009 -0.00020 0.00050 -0.00083 -0.00034 2.77976 R18 2.63049 -0.00008 0.00025 -0.00036 -0.00011 2.63038 R19 2.04665 -0.00002 0.00000 -0.00005 -0.00005 2.04660 R20 2.05148 0.00005 -0.00006 0.00015 0.00009 2.05156 R21 2.32619 0.00011 -0.00013 0.00024 0.00011 2.32630 R22 2.32597 0.00034 -0.00020 0.00049 0.00029 2.32627 A1 2.11025 0.00006 -0.00069 0.00087 0.00021 2.11047 A2 2.08266 0.00003 0.00011 -0.00002 0.00008 2.08274 A3 2.09027 -0.00009 0.00058 -0.00086 -0.00030 2.08997 A4 2.09969 0.00019 -0.00043 0.00106 0.00045 2.10014 A5 2.07385 0.00000 0.00140 -0.00111 0.00017 2.07402 A6 2.10808 -0.00012 0.00009 0.00018 0.00008 2.10816 A7 2.21540 -0.00022 0.00081 -0.00044 0.00014 2.21554 A8 2.22309 0.00038 -0.00058 0.00216 0.00134 2.22444 A9 1.83999 -0.00004 0.00136 -0.00101 0.00022 1.84020 A10 1.93440 0.00007 -0.00073 0.00068 -0.00001 1.93438 A11 2.32250 -0.00002 0.00029 -0.00003 0.00024 2.32273 A12 2.02624 -0.00005 0.00046 -0.00068 -0.00024 2.02600 A13 1.86593 -0.00006 0.00024 -0.00034 -0.00013 1.86580 A14 1.92782 0.00013 -0.00000 0.00045 0.00042 1.92825 A15 2.02010 -0.00010 0.00007 -0.00041 -0.00033 2.01977 A16 2.33525 -0.00004 -0.00007 -0.00002 -0.00009 2.33516 A17 1.85632 -0.00008 -0.00059 0.00020 -0.00037 1.85596 A18 2.21201 -0.00010 0.00055 -0.00155 -0.00102 2.21099 A19 2.21455 0.00019 0.00009 0.00140 0.00147 2.21602 A20 2.07188 -0.00007 -0.00015 -0.00008 -0.00024 2.07164 A21 2.12455 0.00006 0.00004 0.00025 0.00029 2.12484 A22 2.08668 0.00002 0.00012 -0.00015 -0.00003 2.08665 A23 2.12822 -0.00006 0.00051 -0.00065 -0.00017 2.12805 A24 2.07736 0.00003 -0.00024 0.00029 0.00006 2.07742 A25 2.07760 0.00002 -0.00026 0.00036 0.00011 2.07771 A26 2.07054 0.00012 -0.00031 0.00073 0.00042 2.07095 A27 2.08648 0.00005 -0.00003 0.00034 0.00031 2.08679 A28 2.12617 -0.00017 0.00034 -0.00107 -0.00072 2.12544 A29 2.11140 -0.00005 -0.00059 0.00029 -0.00027 2.11113 A30 2.08071 0.00010 0.00016 0.00034 0.00048 2.08118 A31 2.09102 -0.00006 0.00045 -0.00061 -0.00018 2.09084 A32 2.05487 -0.00021 0.00008 -0.00058 -0.00050 2.05437 A33 2.05368 0.00013 -0.00012 0.00045 0.00033 2.05400 A34 2.17464 0.00008 0.00004 0.00013 0.00017 2.17482 D1 3.10666 0.00064 0.00755 -0.00021 0.00735 3.11401 D2 0.02468 -0.00066 -0.00518 -0.00280 -0.00799 0.01669 D3 -0.03319 0.00076 0.00748 0.00177 0.00926 -0.02393 D4 -3.11517 -0.00055 -0.00525 -0.00081 -0.00608 -3.12126 D5 -0.01495 0.00031 0.00236 0.00220 0.00456 -0.01039 D6 3.13999 0.00019 0.00144 0.00066 0.00209 -3.14111 D7 3.12489 0.00020 0.00244 0.00021 0.00264 3.12753 D8 -0.00335 0.00007 0.00151 -0.00133 0.00018 -0.00318 D9 -1.88495 -0.00311 0.00000 0.00000 0.00000 -1.88495 D10 1.13715 -0.00152 0.01511 0.00883 0.02394 1.16109 D11 1.19585 -0.00178 0.01308 0.00259 0.01565 1.21149 D12 -2.06524 -0.00019 0.02819 0.01142 0.03959 -2.02564 D13 -0.01981 0.00065 0.00488 0.00245 0.00734 -0.01247 D14 3.13409 0.00053 0.00344 0.00057 0.00403 3.13812 D15 -3.10150 -0.00067 -0.00788 -0.00018 -0.00808 -3.10958 D16 0.05241 -0.00079 -0.00932 -0.00206 -0.01140 0.04101 D17 3.06553 0.00075 0.00667 0.00785 0.01455 3.08008 D18 -0.06410 0.00081 0.00486 0.01107 0.01596 -0.04814 D19 0.02236 -0.00059 -0.00560 0.00039 -0.00522 0.01714 D20 -3.10726 -0.00053 -0.00741 0.00361 -0.00382 -3.11108 D21 -3.06560 -0.00071 -0.00664 -0.00834 -0.01496 -3.08057 D22 0.10112 -0.00084 -0.00817 -0.01051 -0.01867 0.08244 D23 -0.02302 0.00059 0.00588 -0.00104 0.00486 -0.01816 D24 -3.13948 0.00046 0.00435 -0.00321 0.00115 -3.13834 D25 -0.01310 0.00036 0.00318 0.00040 0.00358 -0.00952 D26 3.11876 0.00031 0.00465 -0.00222 0.00244 3.12121 D27 -0.00251 0.00004 0.00084 -0.00112 -0.00028 -0.00280 D28 3.13396 -0.00016 -0.00131 0.00169 0.00039 3.13435 D29 0.01597 -0.00039 -0.00423 0.00135 -0.00287 0.01310 D30 3.13238 -0.00027 -0.00268 0.00347 0.00081 3.13319 D31 -3.11924 -0.00014 -0.00156 -0.00215 -0.00371 -3.12295 D32 -0.00282 -0.00002 -0.00001 -0.00003 -0.00003 -0.00285 D33 0.00000 0.00006 0.00092 -0.00126 -0.00034 -0.00034 D34 -3.13765 -0.00005 -0.00003 -0.00118 -0.00121 -3.13886 D35 3.12855 0.00018 0.00182 0.00025 0.00207 3.13062 D36 -0.00911 0.00007 0.00087 0.00033 0.00120 -0.00790 D37 0.00473 -0.00007 -0.00121 0.00091 -0.00030 0.00444 D38 -3.13870 -0.00017 -0.00133 0.00012 -0.00120 -3.13990 D39 -3.14080 0.00004 -0.00026 0.00083 0.00057 -3.14023 D40 -0.00105 -0.00006 -0.00038 0.00004 -0.00033 -0.00138 D41 3.13701 0.00006 0.00085 -0.00077 0.00008 3.13709 D42 -0.00428 0.00003 0.00086 -0.00108 -0.00022 -0.00450 D43 -0.00076 -0.00005 -0.00008 -0.00068 -0.00077 -0.00152 D44 3.14114 -0.00007 -0.00007 -0.00100 -0.00106 3.14008 D45 0.00539 -0.00029 -0.00178 -0.00150 -0.00327 0.00212 D46 3.13460 -0.00017 -0.00033 0.00040 0.00007 3.13467 D47 -3.13431 -0.00019 -0.00165 -0.00070 -0.00235 -3.13666 D48 -0.00510 -0.00007 -0.00021 0.00120 0.00099 -0.00411 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.051560 0.001800 NO RMS Displacement 0.014685 0.001200 NO Predicted change in Energy=-1.867155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726719 -0.768242 1.010585 2 6 0 0.017227 0.335191 1.463075 3 6 0 1.211579 0.133261 2.313118 4 6 0 1.326437 0.408194 3.646254 5 8 0 2.544143 0.024510 4.116229 6 6 0 3.221400 -0.519486 3.065054 7 6 0 2.457278 -0.491446 1.941268 8 1 0 2.733751 -0.845989 0.958005 9 1 0 4.219449 -0.868736 3.281136 10 1 0 0.654809 0.845321 4.369493 11 6 0 -1.869885 -0.591256 0.238236 12 6 0 -2.274650 0.706409 -0.070740 13 6 0 -1.568954 1.823196 0.371272 14 6 0 -0.424336 1.628681 1.139061 15 1 0 0.143387 2.485795 1.487863 16 1 0 -1.918793 2.814258 0.109874 17 7 0 -3.484540 0.902093 -0.884171 18 8 0 -3.822494 2.058195 -1.138414 19 8 0 -4.087811 -0.101972 -1.262714 20 1 0 -2.453262 -1.431709 -0.117072 21 1 0 -0.403383 -1.771168 1.272400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405619 0.000000 3 C 2.503257 1.479806 0.000000 4 C 3.542062 2.546690 1.366027 0.000000 5 O 4.579522 3.677099 2.244719 1.360477 0.000000 6 C 4.457619 3.682871 2.242960 2.188440 1.363663 7 C 3.328756 2.620276 1.442324 2.234979 2.237010 8 H 3.461742 3.004960 2.261033 3.283320 3.281478 9 H 5.443352 4.734285 3.314866 3.183297 2.074106 10 H 3.974226 3.018943 2.246263 1.079463 2.075441 11 C 1.390926 2.433048 3.784901 4.778070 5.907761 12 C 2.395820 2.782641 4.262050 5.183899 6.420005 13 C 2.798863 2.433550 3.789197 4.594674 5.846157 14 C 2.419335 1.404664 2.508169 3.292538 4.499863 15 H 3.402005 2.154445 2.712287 3.220976 4.327802 16 H 3.881575 3.424193 4.673463 5.369045 6.614482 17 N 3.739745 4.253623 5.733000 6.626778 7.881572 18 O 4.710707 4.947721 6.400026 7.219905 8.501836 19 O 4.112024 4.946955 6.397299 7.326139 8.540014 20 H 2.166276 3.423757 4.667549 5.642161 6.709357 21 H 1.085797 2.156390 2.705189 3.657469 4.472107 6 7 8 9 10 6 C 0.000000 7 C 1.359252 0.000000 8 H 2.187250 1.081177 0.000000 9 H 1.079244 2.245627 2.757672 0.000000 10 H 3.186165 3.306375 4.338293 4.102337 0.000000 11 C 5.823851 4.651303 4.666521 6.812945 5.050259 12 C 6.445355 5.279600 5.343439 7.475927 5.321344 13 C 5.974288 4.902346 5.097261 7.015655 4.678369 14 C 4.649244 3.666357 4.016253 5.691249 3.494839 15 H 4.581857 3.797846 4.253413 5.575212 3.355071 16 H 6.802097 5.782013 5.980209 7.829391 5.352056 17 N 7.911188 6.725344 6.716885 8.935159 6.688679 18 O 8.598257 7.444504 7.470850 9.631832 7.200996 19 O 8.504614 7.297628 7.212410 9.499740 7.423717 20 H 6.569617 5.406871 5.329536 7.509316 5.913902 21 H 4.233128 3.204443 3.285789 5.120545 4.190200 11 12 13 14 15 11 C 0.000000 12 C 1.394000 0.000000 13 C 2.436767 1.393052 0.000000 14 C 2.798074 2.395385 1.391936 0.000000 15 H 3.883693 3.382656 2.148936 1.085641 0.000000 16 H 3.408282 2.145293 1.083014 2.167538 2.501865 17 N 2.469210 1.470984 2.468610 3.739819 4.614814 18 O 3.567553 2.315830 2.722649 4.113253 4.775812 19 O 2.722397 2.315563 3.566626 4.710067 5.671441 20 H 1.083021 2.146066 3.408063 3.880773 4.966411 21 H 2.147631 3.382907 3.884591 3.402528 4.297339 16 17 18 19 20 16 H 0.000000 17 N 2.663843 0.000000 18 O 2.398735 1.231025 0.000000 19 O 3.884975 1.231007 2.179946 0.000000 20 H 4.285487 2.664322 3.885533 2.398426 0.000000 21 H 4.967300 4.614179 5.671540 4.773681 2.499573 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7853763 0.2939595 0.2784157 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2967439589 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001148 -0.002944 0.000454 Rot= 1.000000 0.000363 0.000276 0.000532 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.577900095 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001555406 -0.000070739 -0.002336190 2 6 -0.001891077 0.001722663 0.003084169 3 6 -0.000723719 -0.004546760 -0.000129457 4 6 0.000978068 0.002879913 -0.000699357 5 8 0.000048987 -0.000008299 -0.000004758 6 6 -0.000092575 0.000045686 0.000060734 7 6 0.000148828 0.000010957 0.000028522 8 1 -0.000045059 -0.000013656 0.000013501 9 1 0.000006863 0.000007345 -0.000015218 10 1 -0.000002027 -0.000014369 -0.000003935 11 6 0.000006858 -0.000051227 0.000023872 12 6 -0.000069081 0.000064272 -0.000066937 13 6 -0.000052062 -0.000055775 -0.000025389 14 6 0.000073157 -0.000005743 0.000034306 15 1 -0.000026298 0.000030371 -0.000023340 16 1 0.000031857 0.000019336 0.000029364 17 7 0.000122280 0.000011465 0.000078338 18 8 0.000000002 0.000027969 0.000002749 19 8 -0.000050238 -0.000063321 -0.000034097 20 1 0.000007399 0.000003282 0.000004349 21 1 -0.000027571 0.000006631 -0.000021225 ------------------------------------------------------------------- Cartesian Forces: Max 0.004546760 RMS 0.000934345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731783 RMS 0.000413101 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 22 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.08D-05 DEPred=-1.87D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 1.8300D+00 1.9230D-01 Trust test= 1.11D+00 RLast= 6.41D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00406 0.00743 0.01401 0.01572 0.01726 Eigenvalues --- 0.01788 0.01815 0.01995 0.02119 0.02307 Eigenvalues --- 0.02379 0.02491 0.02721 0.02733 0.05109 Eigenvalues --- 0.05241 0.11137 0.11189 0.12305 0.13185 Eigenvalues --- 0.13926 0.15258 0.15913 0.16030 0.16904 Eigenvalues --- 0.20545 0.22102 0.22491 0.23603 0.24903 Eigenvalues --- 0.25912 0.28927 0.30135 0.33968 0.34869 Eigenvalues --- 0.35163 0.35600 0.35761 0.35837 0.36184 Eigenvalues --- 0.36237 0.37018 0.37225 0.39611 0.40644 Eigenvalues --- 0.42596 0.43591 0.45167 0.47217 0.48259 Eigenvalues --- 0.49392 0.50673 0.52426 0.54078 0.86353 Eigenvalues --- 0.910831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.19724016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08696 -0.08696 Iteration 1 RMS(Cart)= 0.00167789 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65623 0.00002 0.00001 0.00000 0.00001 2.65625 R2 2.62847 -0.00001 0.00002 -0.00005 -0.00003 2.62844 R3 2.05186 -0.00002 -0.00001 -0.00002 -0.00003 2.05183 R4 2.79643 0.00005 0.00001 0.00006 0.00007 2.79650 R5 2.65443 -0.00001 -0.00006 0.00009 0.00003 2.65446 R6 2.58142 -0.00001 -0.00002 0.00003 0.00001 2.58143 R7 2.72560 0.00002 0.00001 0.00008 0.00010 2.72569 R8 2.57093 0.00001 0.00003 0.00001 0.00003 2.57096 R9 2.03989 -0.00001 0.00000 -0.00002 -0.00002 2.03987 R10 2.57695 -0.00004 -0.00005 -0.00017 -0.00022 2.57673 R11 2.56861 -0.00000 0.00001 -0.00002 -0.00001 2.56860 R12 2.03948 0.00000 0.00001 0.00001 0.00001 2.03949 R13 2.04313 -0.00002 -0.00002 -0.00003 -0.00005 2.04308 R14 2.63428 0.00003 -0.00004 0.00009 0.00005 2.63433 R15 2.04661 -0.00001 0.00001 -0.00003 -0.00002 2.04660 R16 2.63249 -0.00002 0.00003 -0.00008 -0.00005 2.63243 R17 2.77976 -0.00009 -0.00003 -0.00026 -0.00029 2.77947 R18 2.63038 0.00000 -0.00001 0.00003 0.00002 2.63040 R19 2.04660 0.00000 -0.00000 0.00001 0.00000 2.04660 R20 2.05156 0.00000 0.00001 -0.00001 -0.00000 2.05156 R21 2.32630 0.00003 0.00001 0.00003 0.00004 2.32634 R22 2.32627 0.00009 0.00003 0.00008 0.00011 2.32637 A1 2.11047 0.00002 0.00002 0.00013 0.00015 2.11062 A2 2.08274 0.00002 0.00001 0.00008 0.00009 2.08283 A3 2.08997 -0.00004 -0.00003 -0.00021 -0.00024 2.08973 A4 2.10014 0.00019 0.00004 0.00070 0.00074 2.10088 A5 2.07402 -0.00001 0.00001 -0.00021 -0.00020 2.07382 A6 2.10816 -0.00014 0.00001 -0.00053 -0.00052 2.10764 A7 2.21554 -0.00009 0.00001 -0.00057 -0.00056 2.21498 A8 2.22444 0.00016 0.00012 0.00067 0.00078 2.22522 A9 1.84020 0.00001 0.00002 -0.00007 -0.00006 1.84014 A10 1.93438 0.00001 -0.00000 0.00006 0.00006 1.93444 A11 2.32273 -0.00001 0.00002 -0.00004 -0.00002 2.32271 A12 2.02600 -0.00000 -0.00002 -0.00001 -0.00003 2.02597 A13 1.86580 -0.00002 -0.00001 -0.00005 -0.00007 1.86573 A14 1.92825 0.00004 0.00004 0.00012 0.00016 1.92840 A15 2.01977 -0.00001 -0.00003 0.00012 0.00009 2.01986 A16 2.33516 -0.00003 -0.00001 -0.00024 -0.00025 2.33491 A17 1.85596 -0.00003 -0.00003 -0.00005 -0.00008 1.85587 A18 2.21099 -0.00001 -0.00009 -0.00013 -0.00022 2.21077 A19 2.21602 0.00005 0.00013 0.00019 0.00032 2.21633 A20 2.07164 -0.00001 -0.00002 0.00004 0.00002 2.07166 A21 2.12484 -0.00000 0.00003 -0.00010 -0.00007 2.12477 A22 2.08665 0.00001 -0.00000 0.00005 0.00005 2.08670 A23 2.12805 -0.00002 -0.00001 -0.00014 -0.00015 2.12790 A24 2.07742 0.00002 0.00001 0.00009 0.00010 2.07752 A25 2.07771 -0.00000 0.00001 0.00004 0.00005 2.07776 A26 2.07095 0.00003 0.00004 0.00008 0.00011 2.07107 A27 2.08679 0.00003 0.00003 0.00027 0.00029 2.08708 A28 2.12544 -0.00006 -0.00006 -0.00034 -0.00041 2.12504 A29 2.11113 -0.00000 -0.00002 0.00008 0.00006 2.11119 A30 2.08118 0.00005 0.00004 0.00025 0.00029 2.08148 A31 2.09084 -0.00005 -0.00002 -0.00033 -0.00035 2.09049 A32 2.05437 -0.00003 -0.00004 0.00001 -0.00003 2.05433 A33 2.05400 0.00003 0.00003 0.00004 0.00007 2.05407 A34 2.17482 -0.00000 0.00002 -0.00005 -0.00004 2.17478 D1 3.11401 0.00053 0.00064 -0.00029 0.00035 3.11436 D2 0.01669 -0.00046 -0.00069 0.00051 -0.00018 0.01650 D3 -0.02393 0.00059 0.00080 -0.00050 0.00030 -0.02363 D4 -3.12126 -0.00040 -0.00053 0.00030 -0.00023 -3.12149 D5 -0.01039 0.00020 0.00040 -0.00027 0.00013 -0.01026 D6 -3.14111 0.00013 0.00018 -0.00018 0.00000 -3.14110 D7 3.12753 0.00013 0.00023 -0.00005 0.00018 3.12771 D8 -0.00318 0.00006 0.00002 0.00004 0.00006 -0.00312 D9 -1.88495 -0.00273 0.00000 0.00000 -0.00000 -1.88496 D10 1.16109 -0.00148 0.00208 0.00049 0.00258 1.16367 D11 1.21149 -0.00172 0.00136 -0.00081 0.00055 1.21205 D12 -2.02564 -0.00047 0.00344 -0.00031 0.00313 -2.02251 D13 -0.01247 0.00046 0.00064 -0.00041 0.00023 -0.01224 D14 3.13812 0.00040 0.00035 -0.00021 0.00014 3.13826 D15 -3.10958 -0.00054 -0.00070 0.00036 -0.00034 -3.10992 D16 0.04101 -0.00060 -0.00099 0.00056 -0.00043 0.04058 D17 3.08008 0.00061 0.00127 0.00068 0.00194 3.08202 D18 -0.04814 0.00063 0.00139 0.00061 0.00200 -0.04615 D19 0.01714 -0.00043 -0.00045 0.00023 -0.00023 0.01691 D20 -3.11108 -0.00041 -0.00033 0.00016 -0.00017 -3.11126 D21 -3.08057 -0.00059 -0.00130 -0.00057 -0.00188 -3.08244 D22 0.08244 -0.00066 -0.00162 -0.00086 -0.00249 0.07996 D23 -0.01816 0.00044 0.00042 -0.00020 0.00023 -0.01793 D24 -3.13834 0.00037 0.00010 -0.00048 -0.00038 -3.13872 D25 -0.00952 0.00026 0.00031 -0.00017 0.00014 -0.00937 D26 3.12121 0.00024 0.00021 -0.00012 0.00010 3.12130 D27 -0.00280 0.00004 -0.00002 0.00003 0.00001 -0.00279 D28 3.13435 -0.00014 0.00003 -0.00010 -0.00007 3.13429 D29 0.01310 -0.00029 -0.00025 0.00010 -0.00015 0.01295 D30 3.13319 -0.00023 0.00007 0.00038 0.00045 3.13365 D31 -3.12295 -0.00008 -0.00032 0.00027 -0.00006 -3.12300 D32 -0.00285 -0.00001 -0.00000 0.00055 0.00055 -0.00230 D33 -0.00034 0.00007 -0.00003 -0.00010 -0.00012 -0.00046 D34 -3.13886 -0.00002 -0.00011 0.00007 -0.00003 -3.13889 D35 3.13062 0.00014 0.00018 -0.00018 -0.00000 3.13061 D36 -0.00790 0.00005 0.00010 -0.00001 0.00009 -0.00781 D37 0.00444 -0.00007 -0.00003 0.00020 0.00017 0.00461 D38 -3.13990 -0.00014 -0.00010 0.00031 0.00021 -3.13970 D39 -3.14023 0.00002 0.00005 0.00003 0.00008 -3.14015 D40 -0.00138 -0.00005 -0.00003 0.00014 0.00011 -0.00127 D41 3.13709 0.00004 0.00001 -0.00049 -0.00048 3.13660 D42 -0.00450 0.00004 -0.00002 -0.00047 -0.00049 -0.00499 D43 -0.00152 -0.00004 -0.00007 -0.00032 -0.00039 -0.00191 D44 3.14008 -0.00004 -0.00009 -0.00031 -0.00040 3.13968 D45 0.00212 -0.00021 -0.00028 0.00006 -0.00022 0.00190 D46 3.13467 -0.00014 0.00001 -0.00013 -0.00013 3.13454 D47 -3.13666 -0.00013 -0.00020 -0.00005 -0.00026 -3.13692 D48 -0.00411 -0.00007 0.00009 -0.00025 -0.00016 -0.00427 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.008113 0.001800 NO RMS Displacement 0.001678 0.001200 NO Predicted change in Energy=-4.650207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728207 -0.769301 1.010871 2 6 0 0.016734 0.333471 1.463353 3 6 0 1.211305 0.131532 2.313154 4 6 0 1.325850 0.407063 3.646201 5 8 0 2.544311 0.025745 4.116193 6 6 0 3.222407 -0.517111 3.065122 7 6 0 2.458276 -0.490753 1.941308 8 1 0 2.734999 -0.845236 0.958120 9 1 0 4.221167 -0.864443 3.281044 10 1 0 0.653506 0.843139 4.369392 11 6 0 -1.871190 -0.591510 0.238462 12 6 0 -2.274860 0.706446 -0.070848 13 6 0 -1.568193 1.822601 0.371118 14 6 0 -0.423722 1.627254 1.138940 15 1 0 0.144497 2.484183 1.487386 16 1 0 -1.916926 2.814092 0.109866 17 7 0 -3.484398 0.903076 -0.884295 18 8 0 -3.821541 2.059488 -1.138312 19 8 0 -4.088360 -0.100511 -1.263191 20 1 0 -2.455166 -1.431587 -0.116724 21 1 0 -0.405857 -1.772537 1.272652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405625 0.000000 3 C 2.503826 1.479845 0.000000 4 C 3.542307 2.546375 1.366035 0.000000 5 O 4.580884 3.677078 2.244782 1.360494 0.000000 6 C 4.459920 3.683136 2.242928 2.188305 1.363546 7 C 3.331212 2.620862 1.442375 2.234977 2.237029 8 H 3.464439 3.005591 2.260937 3.283250 3.281524 9 H 5.446010 4.734581 3.314822 3.183225 2.074067 10 H 3.973507 3.018328 2.246250 1.079451 2.075425 11 C 1.390912 2.433147 3.785355 4.778169 5.908846 12 C 2.395848 2.782856 4.262317 5.183744 6.420209 13 C 2.798717 2.433614 3.789040 4.594061 5.845251 14 C 2.419212 1.404678 2.507843 3.291843 4.498676 15 H 3.402034 2.154638 2.711999 3.220327 4.325928 16 H 3.881439 3.424097 4.672947 5.367964 6.612727 17 N 3.739664 4.253683 5.733113 6.626455 7.881619 18 O 4.710600 4.947742 6.399935 7.219259 8.501177 19 O 4.112089 4.947139 6.397698 7.326216 8.540846 20 H 2.166214 3.423794 4.668047 5.642368 6.710900 21 H 1.085781 2.156437 2.706166 3.658306 4.474711 6 7 8 9 10 6 C 0.000000 7 C 1.359245 0.000000 8 H 2.187393 1.081153 0.000000 9 H 1.079251 2.245511 2.757724 0.000000 10 H 3.186009 3.306367 4.338203 4.102260 0.000000 11 C 5.825828 4.653398 4.668968 6.815321 5.049445 12 C 6.446033 5.280591 5.344641 7.476713 5.320691 13 C 5.973420 4.901994 5.096997 7.014596 4.677765 14 C 4.647874 3.665469 4.015398 5.689653 3.494436 15 H 4.579361 3.796033 4.251571 5.572229 3.355305 16 H 6.800234 5.780879 5.979182 7.827142 5.351199 17 N 7.911767 6.726230 6.718034 8.935877 6.687830 18 O 8.597960 7.444722 7.471323 9.631471 7.200025 19 O 8.506184 7.299284 7.214365 9.501679 7.423057 20 H 6.572309 5.409490 5.332627 7.512649 5.912991 21 H 4.237138 3.208322 3.289953 5.125195 4.189727 11 12 13 14 15 11 C 0.000000 12 C 1.394027 0.000000 13 C 2.436664 1.393023 0.000000 14 C 2.798024 2.395451 1.391949 0.000000 15 H 3.883644 3.382563 2.148733 1.085640 0.000000 16 H 3.408335 2.145447 1.083015 2.167310 2.501172 17 N 2.469171 1.470830 2.468488 3.739739 4.614505 18 O 3.567515 2.315690 2.722512 4.113134 4.775365 19 O 2.722478 2.315523 3.566591 4.710093 5.671279 20 H 1.083012 2.146113 3.407998 3.880717 4.966354 21 H 2.147458 3.382828 3.884431 3.402467 4.297519 16 17 18 19 20 16 H 0.000000 17 N 2.664077 0.000000 18 O 2.398945 1.231048 0.000000 19 O 3.885270 1.231064 2.179997 0.000000 20 H 4.285654 2.664420 3.885644 2.398640 0.000000 21 H 4.967148 4.613972 5.671337 4.773573 2.499256 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7856562 0.2939236 0.2784048 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2857652278 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000081 0.000003 0.000004 Rot= 1.000000 0.000018 -0.000001 0.000051 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) = -665.577900670 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001589376 -0.000103770 -0.002291240 2 6 -0.001862894 0.001738303 0.002997343 3 6 -0.000702790 -0.004483136 -0.000060782 4 6 0.000965868 0.002856930 -0.000689681 5 8 0.000003691 0.000006131 0.000015642 6 6 -0.000009044 -0.000007251 -0.000002541 7 6 0.000025705 0.000009176 0.000016345 8 1 -0.000007881 -0.000009489 0.000006452 9 1 0.000002736 0.000006132 -0.000005669 10 1 -0.000006247 -0.000004600 -0.000001474 11 6 0.000001806 -0.000018707 0.000007716 12 6 -0.000025970 0.000024293 -0.000018414 13 6 -0.000016452 -0.000012713 -0.000003332 14 6 0.000024988 -0.000000370 0.000022345 15 1 -0.000004349 0.000005719 -0.000005636 16 1 0.000008506 0.000002597 0.000005181 17 7 0.000031340 0.000002172 0.000019532 18 8 0.000001470 0.000002971 0.000002143 19 8 -0.000011571 -0.000015091 -0.000007973 20 1 0.000002205 0.000001945 -0.000000248 21 1 -0.000010493 -0.000001242 -0.000005707 ------------------------------------------------------------------- Cartesian Forces: Max 0.004483136 RMS 0.000920982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002707970 RMS 0.000407974 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 22 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.75D-07 DEPred=-4.65D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.30D-03 DXMaxT set to 1.09D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00406 0.00793 0.01400 0.01544 0.01727 Eigenvalues --- 0.01789 0.01809 0.01980 0.02125 0.02306 Eigenvalues --- 0.02381 0.02478 0.02719 0.02734 0.05065 Eigenvalues --- 0.05240 0.11109 0.11185 0.12305 0.12828 Eigenvalues --- 0.13260 0.15050 0.15672 0.16034 0.16860 Eigenvalues --- 0.19478 0.21887 0.22500 0.22741 0.23831 Eigenvalues --- 0.25500 0.28943 0.30061 0.33997 0.34558 Eigenvalues --- 0.35144 0.35555 0.35605 0.35836 0.36186 Eigenvalues --- 0.36229 0.36690 0.37237 0.39613 0.40648 Eigenvalues --- 0.42543 0.43609 0.45081 0.47209 0.48292 Eigenvalues --- 0.49486 0.50719 0.52417 0.54080 0.86291 Eigenvalues --- 0.910151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.39419170D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43980 -0.47479 0.03499 Iteration 1 RMS(Cart)= 0.00059925 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65625 -0.00001 0.00000 -0.00004 -0.00004 2.65621 R2 2.62844 -0.00000 -0.00002 0.00000 -0.00002 2.62843 R3 2.05183 -0.00000 -0.00001 0.00001 0.00000 2.05183 R4 2.79650 0.00003 0.00003 0.00003 0.00006 2.79656 R5 2.65446 -0.00001 0.00004 -0.00003 0.00001 2.65446 R6 2.58143 -0.00002 0.00001 -0.00002 -0.00001 2.58142 R7 2.72569 -0.00001 0.00004 -0.00001 0.00003 2.72572 R8 2.57096 0.00001 0.00000 0.00001 0.00001 2.57097 R9 2.03987 0.00000 -0.00001 0.00001 0.00000 2.03987 R10 2.57673 0.00002 -0.00008 0.00005 -0.00002 2.57670 R11 2.56860 0.00000 -0.00001 -0.00000 -0.00001 2.56859 R12 2.03949 -0.00000 0.00000 -0.00000 0.00000 2.03949 R13 2.04308 -0.00000 -0.00001 -0.00000 -0.00001 2.04307 R14 2.63433 0.00002 0.00004 -0.00000 0.00004 2.63437 R15 2.04660 -0.00000 -0.00001 0.00000 -0.00001 2.04659 R16 2.63243 0.00000 -0.00004 0.00001 -0.00002 2.63241 R17 2.77947 -0.00003 -0.00012 -0.00000 -0.00012 2.77934 R18 2.63040 0.00001 0.00001 0.00000 0.00002 2.63042 R19 2.04660 -0.00000 0.00000 -0.00001 -0.00001 2.04660 R20 2.05156 0.00000 -0.00000 0.00000 -0.00000 2.05156 R21 2.32634 0.00000 0.00002 -0.00001 0.00001 2.32635 R22 2.32637 0.00002 0.00004 0.00000 0.00004 2.32641 A1 2.11062 -0.00001 0.00006 0.00000 0.00006 2.11068 A2 2.08283 0.00001 0.00004 0.00003 0.00006 2.08289 A3 2.08973 -0.00001 -0.00010 -0.00003 -0.00013 2.08961 A4 2.10088 0.00008 0.00031 0.00013 0.00044 2.10131 A5 2.07382 0.00003 -0.00009 0.00001 -0.00008 2.07375 A6 2.10764 -0.00007 -0.00023 -0.00014 -0.00037 2.10727 A7 2.21498 -0.00003 -0.00025 -0.00008 -0.00033 2.21465 A8 2.22522 0.00006 0.00030 0.00008 0.00038 2.22560 A9 1.84014 0.00004 -0.00003 -0.00001 -0.00004 1.84011 A10 1.93444 -0.00001 0.00003 0.00002 0.00005 1.93448 A11 2.32271 0.00000 -0.00002 -0.00004 -0.00005 2.32266 A12 2.02597 0.00001 -0.00001 0.00001 0.00001 2.02598 A13 1.86573 -0.00000 -0.00002 -0.00002 -0.00004 1.86569 A14 1.92840 0.00001 0.00005 -0.00002 0.00003 1.92843 A15 2.01986 -0.00000 0.00005 0.00000 0.00005 2.01991 A16 2.33491 -0.00001 -0.00011 0.00002 -0.00008 2.33483 A17 1.85587 -0.00002 -0.00002 0.00002 -0.00000 1.85587 A18 2.21077 0.00001 -0.00006 0.00001 -0.00006 2.21071 A19 2.21633 0.00001 0.00009 -0.00003 0.00006 2.21640 A20 2.07166 -0.00000 0.00002 -0.00000 0.00002 2.07168 A21 2.12477 -0.00000 -0.00004 0.00002 -0.00002 2.12475 A22 2.08670 0.00000 0.00002 -0.00002 0.00001 2.08670 A23 2.12790 -0.00000 -0.00006 -0.00001 -0.00007 2.12783 A24 2.07752 -0.00000 0.00004 -0.00002 0.00002 2.07754 A25 2.07776 0.00000 0.00002 0.00003 0.00005 2.07781 A26 2.07107 0.00000 0.00004 0.00000 0.00004 2.07110 A27 2.08708 0.00001 0.00012 -0.00002 0.00010 2.08718 A28 2.12504 -0.00001 -0.00015 0.00001 -0.00014 2.12490 A29 2.11119 -0.00001 0.00004 -0.00000 0.00003 2.11122 A30 2.08148 0.00002 0.00011 -0.00002 0.00009 2.08157 A31 2.09049 -0.00000 -0.00015 0.00002 -0.00012 2.09036 A32 2.05433 -0.00001 0.00000 -0.00002 -0.00001 2.05432 A33 2.05407 0.00001 0.00002 0.00000 0.00002 2.05410 A34 2.17478 0.00000 -0.00002 0.00001 -0.00001 2.17477 D1 3.11436 0.00052 -0.00010 -0.00015 -0.00025 3.11411 D2 0.01650 -0.00046 0.00020 -0.00020 0.00000 0.01651 D3 -0.02363 0.00059 -0.00019 -0.00001 -0.00021 -0.02383 D4 -3.12149 -0.00039 0.00011 -0.00007 0.00005 -3.12144 D5 -0.01026 0.00020 -0.00010 0.00010 -0.00001 -0.01027 D6 -3.14110 0.00013 -0.00007 0.00005 -0.00002 -3.14112 D7 3.12771 0.00013 -0.00001 -0.00004 -0.00005 3.12766 D8 -0.00312 0.00006 0.00002 -0.00008 -0.00006 -0.00319 D9 -1.88496 -0.00271 -0.00000 0.00000 -0.00000 -1.88496 D10 1.16367 -0.00149 0.00030 -0.00008 0.00021 1.16388 D11 1.21205 -0.00171 -0.00030 0.00005 -0.00025 1.21180 D12 -2.02251 -0.00049 -0.00001 -0.00003 -0.00003 -2.02255 D13 -0.01224 0.00046 -0.00016 0.00018 0.00003 -0.01221 D14 3.13826 0.00039 -0.00008 0.00012 0.00004 3.13830 D15 -3.10992 -0.00053 0.00013 0.00012 0.00026 -3.10966 D16 0.04058 -0.00059 0.00021 0.00006 0.00027 0.04084 D17 3.08202 0.00058 0.00034 -0.00007 0.00027 3.08229 D18 -0.04615 0.00060 0.00032 0.00005 0.00037 -0.04578 D19 0.01691 -0.00043 0.00008 -0.00001 0.00007 0.01698 D20 -3.11126 -0.00040 0.00006 0.00011 0.00017 -3.11109 D21 -3.08244 -0.00058 -0.00030 0.00009 -0.00021 -3.08265 D22 0.07996 -0.00064 -0.00044 -0.00005 -0.00049 0.07947 D23 -0.01793 0.00043 -0.00007 0.00002 -0.00005 -0.01798 D24 -3.13872 0.00037 -0.00021 -0.00012 -0.00033 -3.13904 D25 -0.00937 0.00026 -0.00006 -0.00000 -0.00006 -0.00944 D26 3.12130 0.00024 -0.00004 -0.00010 -0.00014 3.12116 D27 -0.00279 0.00004 0.00001 0.00002 0.00003 -0.00276 D28 3.13429 -0.00014 -0.00004 -0.00008 -0.00013 3.13416 D29 0.01295 -0.00029 0.00004 -0.00002 0.00001 0.01296 D30 3.13365 -0.00023 0.00017 0.00012 0.00029 3.13394 D31 -3.12300 -0.00008 0.00011 0.00010 0.00020 -3.12280 D32 -0.00230 -0.00002 0.00024 0.00024 0.00048 -0.00182 D33 -0.00046 0.00007 -0.00004 0.00002 -0.00002 -0.00048 D34 -3.13889 -0.00001 0.00003 -0.00007 -0.00004 -3.13893 D35 3.13061 0.00014 -0.00007 0.00007 -0.00000 3.13061 D36 -0.00781 0.00005 -0.00000 -0.00003 -0.00003 -0.00784 D37 0.00461 -0.00007 0.00009 -0.00004 0.00005 0.00465 D38 -3.13970 -0.00014 0.00013 -0.00014 -0.00001 -3.13971 D39 -3.14015 0.00002 0.00001 0.00006 0.00007 -3.14008 D40 -0.00127 -0.00005 0.00006 -0.00005 0.00001 -0.00126 D41 3.13660 0.00004 -0.00021 0.00005 -0.00016 3.13644 D42 -0.00499 0.00004 -0.00021 0.00004 -0.00017 -0.00515 D43 -0.00191 -0.00004 -0.00014 -0.00004 -0.00018 -0.00210 D44 3.13968 -0.00004 -0.00014 -0.00005 -0.00019 3.13949 D45 0.00190 -0.00020 0.00002 -0.00007 -0.00005 0.00185 D46 3.13454 -0.00014 -0.00006 -0.00000 -0.00006 3.13449 D47 -3.13692 -0.00013 -0.00003 0.00004 0.00001 -3.13691 D48 -0.00427 -0.00006 -0.00011 0.00011 0.00000 -0.00427 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002117 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-7.054019D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728393 -0.769664 1.010460 2 6 0 0.016867 0.332854 1.462976 3 6 0 1.211489 0.131161 2.312819 4 6 0 1.325616 0.407133 3.645806 5 8 0 2.544106 0.026448 4.116255 6 6 0 3.222625 -0.516529 3.065535 7 6 0 2.458782 -0.490836 1.941518 8 1 0 2.735734 -0.845775 0.958567 9 1 0 4.221517 -0.863322 3.281720 10 1 0 0.652864 0.843100 4.368688 11 6 0 -1.871487 -0.591582 0.238297 12 6 0 -2.275027 0.706491 -0.070777 13 6 0 -1.568059 1.822415 0.371254 14 6 0 -0.423450 1.626750 1.138808 15 1 0 0.144923 2.483607 1.487178 16 1 0 -1.916541 2.814064 0.110280 17 7 0 -3.484603 0.903424 -0.883977 18 8 0 -3.821687 2.059941 -1.137619 19 8 0 -4.088710 -0.100014 -1.263102 20 1 0 -2.455644 -1.431528 -0.116889 21 1 0 -0.406290 -1.773039 1.272015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405607 0.000000 3 C 2.504150 1.479876 0.000000 4 C 3.542436 2.546191 1.366031 0.000000 5 O 4.581375 3.677051 2.244819 1.360500 0.000000 6 C 4.460712 3.683277 2.242934 2.188267 1.363533 7 C 3.332071 2.621148 1.442389 2.234953 2.237039 8 H 3.465352 3.005967 2.260913 3.283210 3.281537 9 H 5.446925 4.734738 3.314820 3.183215 2.074089 10 H 3.973231 3.017946 2.246222 1.079453 2.075437 11 C 1.390904 2.433168 3.785597 4.778077 5.909144 12 C 2.395868 2.782945 4.262432 5.183361 6.420104 13 C 2.798660 2.433647 3.788918 4.593372 5.844692 14 C 2.419145 1.404682 2.507611 3.291161 4.498060 15 H 3.402016 2.154697 2.711687 3.219543 4.325015 16 H 3.881382 3.424070 4.672657 5.367014 6.611808 17 N 3.739627 4.253708 5.733164 6.625967 7.881417 18 O 4.710560 4.947769 6.399889 7.218563 8.500682 19 O 4.112085 4.947185 6.397872 7.325947 8.540943 20 H 2.166190 3.423789 4.668334 5.642382 6.711386 21 H 1.085782 2.156459 2.706744 3.658898 4.475789 6 7 8 9 10 6 C 0.000000 7 C 1.359239 0.000000 8 H 2.187414 1.081145 0.000000 9 H 1.079252 2.245467 2.757697 0.000000 10 H 3.185980 3.306339 4.338152 4.102275 0.000000 11 C 5.826568 4.654282 4.670106 6.816228 5.048840 12 C 6.446426 5.281275 5.345728 7.477207 5.319780 13 C 5.973313 4.902276 5.097726 7.014498 4.676647 14 C 4.647558 3.665485 4.015758 5.689310 3.493520 15 H 4.578677 3.795745 4.251649 5.571439 3.354455 16 H 6.799810 5.780938 5.979772 7.826682 5.349821 17 N 7.912131 6.726902 6.719171 8.936370 6.686760 18 O 8.598083 7.445256 7.472413 9.631674 7.198730 19 O 8.506833 7.300136 7.215609 9.502521 7.422199 20 H 6.573263 5.410501 5.333865 7.513845 5.912457 21 H 4.238462 3.209505 3.290955 5.126704 4.189913 11 12 13 14 15 11 C 0.000000 12 C 1.394047 0.000000 13 C 2.436622 1.393011 0.000000 14 C 2.797986 2.395476 1.391960 0.000000 15 H 3.883606 3.382531 2.148666 1.085640 0.000000 16 H 3.408350 2.145497 1.083012 2.167234 2.500936 17 N 2.469147 1.470765 2.468459 3.739721 4.614413 18 O 3.567492 2.315629 2.722491 4.113123 4.775253 19 O 2.722483 2.315499 3.566586 4.710096 5.671224 20 H 1.083008 2.146131 3.407967 3.880676 4.966312 21 H 2.147374 3.382800 3.884374 3.402440 4.297576 16 17 18 19 20 16 H 0.000000 17 N 2.664190 0.000000 18 O 2.399070 1.231053 0.000000 19 O 3.885402 1.231085 2.180012 0.000000 20 H 4.285708 2.664429 3.885656 2.398674 0.000000 21 H 4.967092 4.613866 5.671244 4.773473 2.499107 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7857068 0.2939170 0.2783986 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2827291645 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000140 0.000135 0.000011 Rot= 1.000000 -0.000006 -0.000017 0.000004 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) = -665.577900749 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001606514 -0.000140853 -0.002277065 2 6 -0.001841052 0.001787307 0.003000923 3 6 -0.000718482 -0.004517006 -0.000048140 4 6 0.000966796 0.002862486 -0.000673464 5 8 -0.000008164 0.000006305 0.000009704 6 6 0.000008481 -0.000010899 -0.000015214 7 6 -0.000010661 0.000007067 0.000001830 8 1 0.000005102 -0.000002675 0.000001305 9 1 -0.000000403 0.000002659 0.000000750 10 1 -0.000002266 -0.000000104 -0.000001396 11 6 -0.000002262 0.000002494 -0.000000317 12 6 -0.000002058 -0.000001574 -0.000001346 13 6 0.000001819 0.000002578 0.000001281 14 6 -0.000002252 0.000006321 0.000001016 15 1 0.000001850 -0.000002493 0.000001245 16 1 -0.000002323 -0.000000674 -0.000000846 17 7 0.000000000 -0.000001833 0.000000182 18 8 0.000000169 -0.000000209 0.000000853 19 8 0.000000326 0.000001037 0.000000518 20 1 0.000000540 0.000000281 -0.000000888 21 1 -0.000001675 -0.000000212 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.004517006 RMS 0.000924792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002710725 RMS 0.000408168 Search for a local minimum. Step number 5 out of a maximum of 114 on scan point 22 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.89D-08 DEPred=-7.05D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.50D-03 DXMaxT set to 1.09D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00406 0.00751 0.01400 0.01507 0.01711 Eigenvalues --- 0.01789 0.01805 0.01993 0.02121 0.02307 Eigenvalues --- 0.02377 0.02483 0.02719 0.02734 0.05080 Eigenvalues --- 0.05244 0.11021 0.11180 0.12286 0.12708 Eigenvalues --- 0.13384 0.15186 0.15519 0.16066 0.16739 Eigenvalues --- 0.18702 0.21526 0.22427 0.22607 0.23733 Eigenvalues --- 0.25486 0.28912 0.30171 0.34001 0.34391 Eigenvalues --- 0.35133 0.35510 0.35605 0.35838 0.36189 Eigenvalues --- 0.36226 0.36633 0.37246 0.39602 0.40650 Eigenvalues --- 0.42516 0.43891 0.45290 0.47215 0.48329 Eigenvalues --- 0.49685 0.50782 0.52469 0.54108 0.86387 Eigenvalues --- 0.910341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.94931010D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.13276 -0.16482 0.03205 0.00000 Iteration 1 RMS(Cart)= 0.00006979 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65621 -0.00001 -0.00001 -0.00001 -0.00002 2.65620 R2 2.62843 0.00000 -0.00000 0.00001 0.00000 2.62843 R3 2.05183 -0.00000 0.00000 -0.00000 -0.00000 2.05183 R4 2.79656 0.00000 0.00001 0.00000 0.00001 2.79657 R5 2.65446 -0.00000 0.00000 0.00001 0.00001 2.65448 R6 2.58142 -0.00002 -0.00000 0.00000 0.00000 2.58143 R7 2.72572 -0.00002 0.00000 -0.00001 -0.00001 2.72571 R8 2.57097 0.00000 0.00000 -0.00001 -0.00001 2.57097 R9 2.03987 0.00000 0.00000 0.00000 0.00000 2.03987 R10 2.57670 0.00003 0.00000 0.00002 0.00003 2.57673 R11 2.56859 0.00001 -0.00000 -0.00000 -0.00000 2.56859 R12 2.03949 -0.00000 -0.00000 -0.00000 -0.00000 2.03949 R13 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R14 2.63437 0.00001 0.00000 -0.00000 0.00000 2.63437 R15 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 R16 2.63241 0.00001 -0.00000 0.00000 0.00000 2.63241 R17 2.77934 -0.00000 -0.00001 -0.00000 -0.00001 2.77934 R18 2.63042 0.00000 0.00000 -0.00000 -0.00000 2.63042 R19 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R20 2.05156 -0.00000 -0.00000 -0.00000 -0.00000 2.05156 R21 2.32635 -0.00000 -0.00000 0.00000 0.00000 2.32635 R22 2.32641 -0.00000 0.00000 -0.00000 -0.00000 2.32641 A1 2.11068 -0.00002 0.00000 -0.00001 -0.00001 2.11068 A2 2.08289 0.00001 0.00001 0.00001 0.00002 2.08291 A3 2.08961 0.00001 -0.00001 -0.00000 -0.00001 2.08960 A4 2.10131 0.00001 0.00003 0.00000 0.00004 2.10135 A5 2.07375 0.00004 -0.00000 0.00001 0.00000 2.07375 A6 2.10727 -0.00001 -0.00003 -0.00001 -0.00004 2.10723 A7 2.21465 0.00000 -0.00003 -0.00002 -0.00005 2.21461 A8 2.22560 0.00002 0.00003 0.00001 0.00004 2.22564 A9 1.84011 0.00005 -0.00000 0.00001 0.00000 1.84011 A10 1.93448 -0.00003 0.00000 0.00000 0.00001 1.93449 A11 2.32266 0.00001 -0.00001 -0.00001 -0.00002 2.32264 A12 2.02598 0.00002 0.00000 0.00001 0.00002 2.02599 A13 1.86569 0.00000 -0.00000 -0.00001 -0.00001 1.86568 A14 1.92843 0.00000 -0.00000 -0.00000 -0.00000 1.92843 A15 2.01991 -0.00001 0.00000 -0.00001 -0.00001 2.01990 A16 2.33483 -0.00000 -0.00000 0.00001 0.00001 2.33484 A17 1.85587 -0.00003 0.00000 0.00000 0.00000 1.85588 A18 2.21071 0.00002 -0.00000 0.00004 0.00004 2.21075 A19 2.21640 0.00000 -0.00000 -0.00004 -0.00004 2.21635 A20 2.07168 0.00000 0.00000 0.00001 0.00001 2.07169 A21 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A22 2.08670 0.00000 -0.00000 -0.00001 -0.00001 2.08670 A23 2.12783 0.00001 -0.00000 0.00000 -0.00000 2.12783 A24 2.07754 -0.00000 -0.00000 0.00000 -0.00000 2.07754 A25 2.07781 -0.00000 0.00001 -0.00000 0.00000 2.07781 A26 2.07110 -0.00000 0.00000 -0.00001 -0.00001 2.07110 A27 2.08718 -0.00000 0.00000 -0.00001 -0.00001 2.08717 A28 2.12490 0.00000 -0.00001 0.00002 0.00002 2.12491 A29 2.11122 -0.00002 0.00000 0.00000 0.00000 2.11122 A30 2.08157 0.00001 0.00000 -0.00002 -0.00002 2.08155 A31 2.09036 0.00001 -0.00001 0.00002 0.00001 2.09038 A32 2.05432 -0.00000 -0.00000 -0.00000 -0.00000 2.05432 A33 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A34 2.17477 0.00000 -0.00000 -0.00000 -0.00000 2.17477 D1 3.11411 0.00052 -0.00004 0.00002 -0.00003 3.11409 D2 0.01651 -0.00046 0.00001 0.00002 0.00003 0.01653 D3 -0.02383 0.00059 -0.00004 0.00001 -0.00003 -0.02386 D4 -3.12144 -0.00039 0.00001 0.00001 0.00003 -3.12141 D5 -0.01027 0.00020 -0.00001 -0.00001 -0.00001 -0.01028 D6 -3.14112 0.00013 -0.00000 -0.00002 -0.00002 -3.14114 D7 3.12766 0.00013 -0.00001 -0.00000 -0.00001 3.12765 D8 -0.00319 0.00006 -0.00001 -0.00001 -0.00002 -0.00321 D9 -1.88496 -0.00271 -0.00000 0.00000 -0.00000 -1.88496 D10 1.16388 -0.00149 -0.00005 -0.00000 -0.00005 1.16383 D11 1.21180 -0.00171 -0.00005 -0.00000 -0.00005 1.21174 D12 -2.02255 -0.00049 -0.00010 -0.00000 -0.00011 -2.02265 D13 -0.01221 0.00046 -0.00000 -0.00002 -0.00003 -0.01223 D14 3.13830 0.00039 0.00000 -0.00001 -0.00001 3.13828 D15 -3.10966 -0.00053 0.00005 -0.00002 0.00003 -3.10964 D16 0.04084 -0.00059 0.00005 -0.00001 0.00004 0.04088 D17 3.08229 0.00057 -0.00003 0.00000 -0.00002 3.08227 D18 -0.04578 0.00060 -0.00002 -0.00001 -0.00002 -0.04580 D19 0.01698 -0.00043 0.00002 0.00000 0.00002 0.01700 D20 -3.11109 -0.00041 0.00003 -0.00001 0.00002 -3.11107 D21 -3.08265 -0.00057 0.00003 0.00000 0.00004 -3.08261 D22 0.07947 -0.00064 0.00002 -0.00000 0.00002 0.07949 D23 -0.01798 0.00044 -0.00001 0.00000 -0.00001 -0.01799 D24 -3.13904 0.00038 -0.00003 0.00000 -0.00003 -3.13907 D25 -0.00944 0.00026 -0.00001 -0.00000 -0.00002 -0.00945 D26 3.12116 0.00024 -0.00002 0.00000 -0.00002 3.12114 D27 -0.00276 0.00004 0.00000 0.00001 0.00001 -0.00274 D28 3.13416 -0.00014 -0.00001 -0.00002 -0.00003 3.13413 D29 0.01296 -0.00030 0.00001 -0.00001 -0.00000 0.01296 D30 3.13394 -0.00023 0.00002 -0.00000 0.00002 3.13396 D31 -3.12280 -0.00008 0.00003 0.00002 0.00005 -3.12274 D32 -0.00182 -0.00002 0.00005 0.00003 0.00008 -0.00175 D33 -0.00048 0.00007 0.00000 -0.00001 -0.00001 -0.00049 D34 -3.13893 -0.00001 -0.00000 0.00001 0.00000 -3.13893 D35 3.13061 0.00014 -0.00000 0.00000 0.00000 3.13061 D36 -0.00784 0.00005 -0.00001 0.00002 0.00001 -0.00783 D37 0.00465 -0.00007 0.00000 0.00001 0.00001 0.00466 D38 -3.13971 -0.00014 -0.00001 0.00002 0.00001 -3.13970 D39 -3.14008 0.00001 0.00001 -0.00001 0.00000 -3.14008 D40 -0.00126 -0.00005 -0.00000 0.00001 0.00000 -0.00126 D41 3.13644 0.00004 -0.00001 -0.00000 -0.00001 3.13644 D42 -0.00515 0.00004 -0.00001 0.00000 -0.00000 -0.00516 D43 -0.00210 -0.00004 -0.00001 0.00001 0.00000 -0.00210 D44 3.13949 -0.00004 -0.00001 0.00002 0.00000 3.13949 D45 0.00185 -0.00020 0.00000 0.00001 0.00001 0.00186 D46 3.13449 -0.00013 -0.00000 -0.00000 -0.00001 3.13448 D47 -3.13691 -0.00013 0.00001 -0.00001 0.00000 -3.13691 D48 -0.00427 -0.00006 0.00001 -0.00002 -0.00001 -0.00428 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-4.579905D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3909 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4799 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4047 -DE/DX = 0.0 ! ! R6 R(3,4) 1.366 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4424 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3605 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3635 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3592 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0793 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.394 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.393 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4708 -DE/DX = 0.0 ! ! R18 R(13,14) 1.392 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2311 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2311 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.9333 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.3407 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.7257 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3964 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.817 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.7379 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.8902 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.5173 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.4304 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 110.8378 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.0784 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0798 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8963 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4911 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7323 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.7758 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.3337 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6646 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.9901 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.6985 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7393 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5593 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.9158 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0343 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.0497 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.6655 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5867 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7476 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9639 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.2651 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.769 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7039 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.691 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.6051 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 178.4256 -DE/DX = 0.0005 ! ! D2 D(11,1,2,14) 0.9457 -DE/DX = -0.0005 ! ! D3 D(21,1,2,3) -1.3656 -DE/DX = 0.0006 ! ! D4 D(21,1,2,14) -178.8455 -DE/DX = -0.0004 ! ! D5 D(2,1,11,12) -0.5885 -DE/DX = 0.0002 ! ! D6 D(2,1,11,20) -179.973 -DE/DX = 0.0001 ! ! D7 D(21,1,11,12) 179.2019 -DE/DX = 0.0001 ! ! D8 D(21,1,11,20) -0.1826 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -108.0001 -DE/DX = -0.0027 ! ! D10 D(1,2,3,7) 66.6857 -DE/DX = -0.0015 ! ! D11 D(14,2,3,4) 69.4309 -DE/DX = -0.0017 ! ! D12 D(14,2,3,7) -115.8834 -DE/DX = -0.0005 ! ! D13 D(1,2,14,13) -0.6996 -DE/DX = 0.0005 ! ! D14 D(1,2,14,15) 179.8111 -DE/DX = 0.0004 ! ! D15 D(3,2,14,13) -178.1705 -DE/DX = -0.0005 ! ! D16 D(3,2,14,15) 2.3401 -DE/DX = -0.0006 ! ! D17 D(2,3,4,5) 176.6023 -DE/DX = 0.0006 ! ! D18 D(2,3,4,10) -2.623 -DE/DX = 0.0006 ! ! D19 D(7,3,4,5) 0.973 -DE/DX = -0.0004 ! ! D20 D(7,3,4,10) -178.2523 -DE/DX = -0.0004 ! ! D21 D(2,3,7,6) -176.6228 -DE/DX = -0.0006 ! ! D22 D(2,3,7,8) 4.5533 -DE/DX = -0.0006 ! ! D23 D(4,3,7,6) -1.0301 -DE/DX = 0.0004 ! ! D24 D(4,3,7,8) -179.8539 -DE/DX = 0.0004 ! ! D25 D(3,4,5,6) -0.5407 -DE/DX = 0.0003 ! ! D26 D(10,4,5,6) 178.8293 -DE/DX = 0.0002 ! ! D27 D(4,5,6,7) -0.1579 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.5742 -DE/DX = -0.0001 ! ! D29 D(5,6,7,3) 0.7426 -DE/DX = -0.0003 ! ! D30 D(5,6,7,8) 179.5614 -DE/DX = -0.0002 ! ! D31 D(9,6,7,3) -178.9232 -DE/DX = -0.0001 ! ! D32 D(9,6,7,8) -0.1044 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.0275 -DE/DX = 0.0001 ! ! D34 D(1,11,12,17) -179.8475 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.3707 -DE/DX = 0.0001 ! ! D36 D(20,11,12,17) -0.4492 -DE/DX = 0.0001 ! ! D37 D(11,12,13,14) 0.2667 -DE/DX = -0.0001 ! ! D38 D(11,12,13,16) -179.8921 -DE/DX = -0.0001 ! ! D39 D(17,12,13,14) -179.9134 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.0722 -DE/DX = -0.0001 ! ! D41 D(11,12,17,18) 179.7051 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.2952 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.1201 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.8796 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.106 -DE/DX = -0.0002 ! ! D46 D(12,13,14,15) 179.5928 -DE/DX = -0.0001 ! ! D47 D(16,13,14,2) -179.7317 -DE/DX = -0.0001 ! ! D48 D(16,13,14,15) -0.2449 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03035695 RMS(Int)= 0.01560216 Iteration 2 RMS(Cart)= 0.00153756 RMS(Int)= 0.01558405 Iteration 3 RMS(Cart)= 0.00001454 RMS(Int)= 0.01558405 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01558405 Iteration 1 RMS(Cart)= 0.01826920 RMS(Int)= 0.00897222 Iteration 2 RMS(Cart)= 0.01051363 RMS(Int)= 0.01000614 Iteration 3 RMS(Cart)= 0.00604941 RMS(Int)= 0.01136950 Iteration 4 RMS(Cart)= 0.00348062 RMS(Int)= 0.01232703 Iteration 5 RMS(Cart)= 0.00200261 RMS(Int)= 0.01292183 Iteration 6 RMS(Cart)= 0.00115223 RMS(Int)= 0.01327648 Iteration 7 RMS(Cart)= 0.00066295 RMS(Int)= 0.01348430 Iteration 8 RMS(Cart)= 0.00038144 RMS(Int)= 0.01360505 Iteration 9 RMS(Cart)= 0.00021947 RMS(Int)= 0.01367491 Iteration 10 RMS(Cart)= 0.00012627 RMS(Int)= 0.01371522 Iteration 11 RMS(Cart)= 0.00007265 RMS(Int)= 0.01373846 Iteration 12 RMS(Cart)= 0.00004180 RMS(Int)= 0.01375184 Iteration 13 RMS(Cart)= 0.00002405 RMS(Int)= 0.01375955 Iteration 14 RMS(Cart)= 0.00001384 RMS(Int)= 0.01376398 Iteration 15 RMS(Cart)= 0.00000796 RMS(Int)= 0.01376654 Iteration 16 RMS(Cart)= 0.00000458 RMS(Int)= 0.01376801 Iteration 17 RMS(Cart)= 0.00000264 RMS(Int)= 0.01376885 Iteration 18 RMS(Cart)= 0.00000152 RMS(Int)= 0.01376934 Iteration 19 RMS(Cart)= 0.00000087 RMS(Int)= 0.01376962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732702 -0.751567 1.034325 2 6 0 0.053864 0.350340 1.415375 3 6 0 1.233585 0.161790 2.288783 4 6 0 1.279932 0.313991 3.647119 5 8 0 2.490282 -0.064049 4.139320 6 6 0 3.226812 -0.504672 3.080709 7 6 0 2.505659 -0.419587 1.931988 8 1 0 2.827528 -0.705878 0.940059 9 1 0 4.223944 -0.846068 3.313051 10 1 0 0.559509 0.656512 4.375047 11 6 0 -1.889391 -0.581799 0.280693 12 6 0 -2.277246 0.710352 -0.068152 13 6 0 -1.544615 1.828267 0.322381 14 6 0 -0.386961 1.639789 1.071979 15 1 0 0.195311 2.499942 1.387918 16 1 0 -1.886387 2.816611 0.040728 17 7 0 -3.501620 0.899239 -0.860887 18 8 0 -3.825775 2.051836 -1.147326 19 8 0 -4.130179 -0.106537 -1.191285 20 1 0 -2.498347 -1.423425 -0.025916 21 1 0 -0.428572 -1.749986 1.333902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406444 0.000000 3 C 2.504829 1.479910 0.000000 4 C 3.465949 2.546615 1.367623 0.000000 5 O 4.527835 3.678006 2.248283 1.360192 0.000000 6 C 4.463898 3.684017 2.245946 2.186635 1.362821 7 C 3.376832 2.621255 1.443425 2.232089 2.235835 8 H 3.561770 3.005783 2.261097 3.280757 3.280389 9 H 5.456176 4.735202 3.317703 3.181910 2.073610 10 H 3.848755 3.018125 2.247582 1.079911 2.074285 11 C 1.390940 2.435699 3.786599 4.709552 5.859915 12 C 2.395471 2.786491 4.264035 5.158861 6.405609 13 C 2.796714 2.435988 3.789759 4.617897 5.867731 14 C 2.416513 1.405320 2.508239 3.341799 4.537639 15 H 3.399786 2.154426 2.712292 3.325473 4.405809 16 H 3.879448 3.425889 4.672906 5.412461 6.652209 17 N 3.739505 4.257244 5.734668 6.597566 7.863389 18 O 4.710178 4.951174 6.401268 7.216304 8.504009 19 O 4.112452 4.950720 6.399440 7.270234 8.499862 20 H 2.166336 3.425981 4.668838 5.548441 6.639542 21 H 1.085855 2.156560 2.707295 3.539768 4.385482 6 7 8 9 10 6 C 0.000000 7 C 1.358992 0.000000 8 H 2.186846 1.081428 0.000000 9 H 1.079263 2.245378 2.756941 0.000000 10 H 3.184048 3.303638 4.335800 4.100448 0.000000 11 C 5.832801 4.697825 4.764398 6.829195 4.928921 12 C 6.456489 5.305987 5.392672 7.491358 5.271820 13 C 5.984771 4.903917 5.091075 7.026553 4.714281 14 C 4.657581 3.653477 3.981519 5.697573 3.573919 15 H 4.591649 3.762628 4.172101 5.579588 3.528996 16 H 6.813017 5.774072 5.952959 7.839608 5.425380 17 N 7.923316 6.754766 6.773324 8.952776 6.630738 18 O 8.611097 7.461713 7.498573 9.648357 7.188480 19 O 8.516675 7.340789 7.301474 9.519839 7.318433 20 H 6.578197 5.466367 5.460122 7.528030 5.748486 21 H 4.238392 3.276794 3.442014 5.136146 4.002011 11 12 13 14 15 11 C 0.000000 12 C 1.393477 0.000000 13 C 2.434960 1.392479 0.000000 14 C 2.796227 2.395188 1.391971 0.000000 15 H 3.881889 3.381761 2.147989 1.085690 0.000000 16 H 3.406873 2.144983 1.083033 2.167179 2.499733 17 N 2.469000 1.470782 2.468418 3.739718 4.613749 18 O 3.567191 2.315629 2.722814 4.113458 4.774662 19 O 2.722815 2.315621 3.566483 4.709958 5.670617 20 H 1.083130 2.145618 3.406526 3.878995 4.964628 21 H 2.146603 3.381807 3.882347 3.400134 4.295816 16 17 18 19 20 16 H 0.000000 17 N 2.664246 0.000000 18 O 2.399495 1.231099 0.000000 19 O 3.885519 1.231192 2.180177 0.000000 20 H 4.284489 2.664301 3.885494 2.398990 0.000000 21 H 4.965011 4.612930 5.670215 4.772776 2.497943 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7797593 0.2930673 0.2794225 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.1974601710 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.16D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.012199 -0.011877 0.002200 Rot= 0.999998 0.000622 -0.001004 0.001448 Ang= 0.21 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) = -665.576196418 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003337400 -0.000755434 -0.003273408 2 6 -0.008001409 0.004345717 0.007141739 3 6 0.001189001 -0.011606990 0.001636754 4 6 0.000119634 0.005276066 -0.001306200 5 8 -0.000589456 -0.000124000 -0.000169462 6 6 -0.000017087 -0.001422417 -0.000032961 7 6 0.000971431 0.003098513 -0.001565731 8 1 0.000233118 0.000554839 0.000060125 9 1 0.000015843 0.000016354 -0.000055653 10 1 0.000339258 0.000645544 -0.000361546 11 6 -0.000105934 -0.000250362 0.000032779 12 6 0.000083722 0.000033637 -0.000013029 13 6 0.000052613 0.000349810 -0.000199330 14 6 0.002246071 -0.000302039 -0.001832036 15 1 -0.000010206 0.000061472 -0.000036273 16 1 -0.000030537 0.000019978 0.000126203 17 7 -0.000297226 0.000016940 -0.000135715 18 8 0.000062196 -0.000156830 0.000032388 19 8 0.000156485 0.000175203 0.000071591 20 1 0.000064973 0.000010218 0.000107857 21 1 0.000180111 0.000013780 -0.000228091 ------------------------------------------------------------------- Cartesian Forces: Max 0.011606990 RMS 0.002357741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004183605 RMS 0.000814560 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 23 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00759 0.01401 0.01511 0.01713 Eigenvalues --- 0.01788 0.01806 0.01998 0.02121 0.02308 Eigenvalues --- 0.02387 0.02485 0.02720 0.02735 0.05083 Eigenvalues --- 0.05245 0.11018 0.11180 0.12281 0.12644 Eigenvalues --- 0.13384 0.15182 0.15516 0.16065 0.16704 Eigenvalues --- 0.18638 0.21460 0.22420 0.22601 0.23701 Eigenvalues --- 0.25484 0.28900 0.30157 0.33995 0.34391 Eigenvalues --- 0.35128 0.35510 0.35605 0.35836 0.36188 Eigenvalues --- 0.36225 0.36630 0.37243 0.39597 0.40641 Eigenvalues --- 0.42503 0.43873 0.45266 0.47207 0.48328 Eigenvalues --- 0.49672 0.50779 0.52468 0.54103 0.86386 Eigenvalues --- 0.910341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19501367D-03 EMin= 4.05849556D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07350618 RMS(Int)= 0.00196535 Iteration 2 RMS(Cart)= 0.00329730 RMS(Int)= 0.00033940 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00033939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033939 Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000758 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000862 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000934 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000980 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65779 -0.00065 0.00000 -0.00313 -0.00301 2.65478 R2 2.62850 -0.00001 0.00000 0.00108 0.00107 2.62957 R3 2.05197 -0.00003 0.00000 -0.00033 -0.00033 2.05164 R4 2.79662 0.00120 0.00000 0.00776 0.00776 2.80439 R5 2.65567 -0.00050 0.00000 -0.00257 -0.00245 2.65322 R6 2.58443 -0.00152 0.00000 -0.00528 -0.00507 2.57936 R7 2.72768 -0.00022 0.00000 -0.00236 -0.00217 2.72551 R8 2.57039 -0.00004 0.00000 0.00220 0.00214 2.57254 R9 2.04074 -0.00027 0.00000 -0.00098 -0.00098 2.03976 R10 2.57536 0.00070 0.00000 -0.00013 -0.00038 2.57498 R11 2.56812 -0.00005 0.00000 0.00120 0.00110 2.56922 R12 2.03951 -0.00000 0.00000 0.00006 0.00006 2.03957 R13 2.04360 -0.00013 0.00000 -0.00068 -0.00068 2.04293 R14 2.63329 0.00046 0.00000 0.00043 0.00031 2.63360 R15 2.04682 -0.00007 0.00000 -0.00025 -0.00025 2.04656 R16 2.63140 0.00035 0.00000 0.00069 0.00057 2.63198 R17 2.77938 0.00009 0.00000 0.00134 0.00134 2.78071 R18 2.63044 0.00003 0.00000 0.00078 0.00079 2.63123 R19 2.04664 -0.00000 0.00000 -0.00003 -0.00003 2.04661 R20 2.05166 0.00003 0.00000 -0.00020 -0.00020 2.05146 R21 2.32644 -0.00017 0.00000 -0.00040 -0.00040 2.32604 R22 2.32662 -0.00024 0.00000 -0.00048 -0.00048 2.32613 A1 2.11325 -0.00045 0.00000 -0.00280 -0.00259 2.11066 A2 2.08174 0.00018 0.00000 0.00089 0.00078 2.08252 A3 2.08819 0.00027 0.00000 0.00191 0.00181 2.09000 A4 2.10122 -0.00047 0.00000 0.00084 -0.00049 2.10072 A5 2.06831 0.00104 0.00000 0.00694 0.00613 2.07444 A6 2.10734 -0.00029 0.00000 0.00158 0.00025 2.10759 A7 2.21305 -0.00086 0.00000 0.00491 0.00318 2.21624 A8 2.22428 -0.00011 0.00000 0.00196 0.00021 2.22450 A9 1.83430 0.00134 0.00000 0.00740 0.00646 1.84076 A10 1.93759 -0.00066 0.00000 -0.00363 -0.00336 1.93424 A11 2.32153 0.00019 0.00000 0.00206 0.00191 2.32344 A12 2.02401 0.00047 0.00000 0.00164 0.00149 2.02550 A13 1.86469 0.00034 0.00000 0.00116 0.00095 1.86564 A14 1.92790 -0.00029 0.00000 0.00090 0.00072 1.92861 A15 2.02013 0.00020 0.00000 0.00021 0.00027 2.02040 A16 2.33511 0.00009 0.00000 -0.00100 -0.00094 2.33417 A17 1.85869 -0.00061 0.00000 -0.00349 -0.00328 1.85541 A18 2.20888 0.00038 0.00000 0.00150 0.00135 2.21023 A19 2.21530 0.00024 0.00000 0.00231 0.00216 2.21747 A20 2.07177 -0.00010 0.00000 -0.00079 -0.00083 2.07094 A21 2.12477 -0.00004 0.00000 0.00029 0.00029 2.12506 A22 2.08654 0.00014 0.00000 0.00062 0.00062 2.08716 A23 2.12680 0.00016 0.00000 0.00202 0.00187 2.12867 A24 2.07799 -0.00008 0.00000 -0.00082 -0.00075 2.07723 A25 2.07836 -0.00008 0.00000 -0.00115 -0.00108 2.07728 A26 2.07133 -0.00024 0.00000 -0.00082 -0.00084 2.07049 A27 2.08710 0.00017 0.00000 0.00061 0.00062 2.08771 A28 2.12476 0.00007 0.00000 0.00021 0.00022 2.12498 A29 2.11380 -0.00034 0.00000 -0.00292 -0.00271 2.11109 A30 2.08013 0.00024 0.00000 0.00213 0.00200 2.08213 A31 2.08917 0.00011 0.00000 0.00092 0.00079 2.08996 A32 2.05424 0.00001 0.00000 -0.00015 -0.00015 2.05410 A33 2.05412 -0.00005 0.00000 -0.00009 -0.00009 2.05403 A34 2.17482 0.00004 0.00000 0.00024 0.00024 2.17506 D1 3.07366 0.00130 0.00000 0.05097 0.05102 3.12468 D2 0.05178 -0.00128 0.00000 -0.03744 -0.03753 0.01425 D3 -0.06931 0.00141 0.00000 0.05248 0.05252 -0.01679 D4 -3.09119 -0.00117 0.00000 -0.03593 -0.03603 -3.12722 D5 -0.02560 0.00059 0.00000 0.01795 0.01790 -0.00770 D6 3.13214 0.00038 0.00000 0.00959 0.00956 -3.14149 D7 3.11738 0.00048 0.00000 0.01643 0.01640 3.13377 D8 -0.00807 0.00027 0.00000 0.00807 0.00805 -0.00002 D9 -1.67552 -0.00418 0.00000 0.00000 0.00001 -1.67551 D10 1.27868 -0.00107 0.00000 0.11568 0.11569 1.39437 D11 1.34366 -0.00145 0.00000 0.09077 0.09066 1.43432 D12 -1.98532 0.00167 0.00000 0.20646 0.20635 -1.77898 D13 -0.04750 0.00125 0.00000 0.03538 0.03547 -0.01203 D14 3.10798 0.00104 0.00000 0.02490 0.02500 3.13298 D15 -3.06894 -0.00133 0.00000 -0.05330 -0.05339 -3.12233 D16 0.08654 -0.00154 0.00000 -0.06379 -0.06386 0.02267 D17 3.03825 0.00071 0.00000 0.05788 0.05806 3.09631 D18 -0.09208 0.00098 0.00000 0.04883 0.04895 -0.04312 D19 0.05046 -0.00177 0.00000 -0.03663 -0.03670 0.01376 D20 -3.07986 -0.00150 0.00000 -0.04568 -0.04581 -3.12567 D21 -3.03825 -0.00052 0.00000 -0.05765 -0.05760 -3.09585 D22 0.12859 -0.00109 0.00000 -0.07066 -0.07063 0.05796 D23 -0.05178 0.00189 0.00000 0.03803 0.03811 -0.01368 D24 3.11505 0.00132 0.00000 0.02501 0.02508 3.14013 D25 -0.02976 0.00097 0.00000 0.02126 0.02123 -0.00854 D26 3.10266 0.00075 0.00000 0.02863 0.02863 3.13130 D27 -0.00547 0.00034 0.00000 0.00474 0.00473 -0.00074 D28 -3.13863 -0.00045 0.00000 -0.00646 -0.00643 3.13813 D29 0.03593 -0.00144 0.00000 -0.02698 -0.02691 0.00902 D30 -3.13103 -0.00086 0.00000 -0.01392 -0.01383 3.13832 D31 -3.11619 -0.00045 0.00000 -0.01300 -0.01299 -3.12918 D32 0.00004 0.00013 0.00000 0.00006 0.00008 0.00012 D33 -0.00609 0.00020 0.00000 0.00478 0.00477 -0.00132 D34 -3.13786 -0.00003 0.00000 -0.00136 -0.00136 -3.13922 D35 3.11972 0.00040 0.00000 0.01295 0.01292 3.13265 D36 -0.01204 0.00017 0.00000 0.00681 0.00679 -0.00525 D37 0.01025 -0.00023 0.00000 -0.00678 -0.00676 0.00348 D38 -3.12878 -0.00033 0.00000 -0.00818 -0.00815 -3.13693 D39 -3.14117 0.00001 0.00000 -0.00063 -0.00063 3.14138 D40 0.00299 -0.00010 0.00000 -0.00203 -0.00202 0.00097 D41 3.13319 0.00013 0.00000 0.00397 0.00396 3.13715 D42 -0.00840 0.00010 0.00000 0.00381 0.00380 -0.00460 D43 0.00115 -0.00010 0.00000 -0.00202 -0.00201 -0.00086 D44 -3.14045 -0.00013 0.00000 -0.00218 -0.00216 3.14057 D45 0.01721 -0.00054 0.00000 -0.01391 -0.01387 0.00334 D46 -3.13834 -0.00033 0.00000 -0.00336 -0.00334 3.14150 D47 -3.12701 -0.00043 0.00000 -0.01248 -0.01245 -3.13946 D48 0.00063 -0.00021 0.00000 -0.00193 -0.00192 -0.00130 Item Value Threshold Converged? Maximum Force 0.002411 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.268278 0.001800 NO RMS Displacement 0.073938 0.001200 NO Predicted change in Energy=-6.618545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796615 -0.771561 1.093958 2 6 0 0.001498 0.318632 1.478799 3 6 0 1.199137 0.108197 2.329498 4 6 0 1.275041 0.235183 3.686396 5 8 0 2.518844 -0.090029 4.134062 6 6 0 3.252925 -0.443452 3.041837 7 6 0 2.501528 -0.350223 1.912611 8 1 0 2.816877 -0.563912 0.900878 9 1 0 4.275731 -0.728030 3.236152 10 1 0 0.562127 0.531441 4.440768 11 6 0 -1.933320 -0.585501 0.313203 12 6 0 -2.273137 0.709236 -0.074628 13 6 0 -1.511260 1.814247 0.297310 14 6 0 -0.375543 1.609860 1.076487 15 1 0 0.231554 2.458289 1.376654 16 1 0 -1.812875 2.804243 -0.021849 17 7 0 -3.475272 0.915432 -0.897815 18 8 0 -3.755241 2.069265 -1.222428 19 8 0 -4.129769 -0.078201 -1.213298 20 1 0 -2.558110 -1.416147 0.008998 21 1 0 -0.519489 -1.771868 1.412219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404852 0.000000 3 C 2.506703 1.484019 0.000000 4 C 3.467856 2.549973 1.364939 0.000000 5 O 4.549613 3.681637 2.244408 1.361327 0.000000 6 C 4.505626 3.687226 2.242719 2.188156 1.362622 7 C 3.424246 2.624063 1.442278 2.234565 2.236704 8 H 3.624599 3.006532 2.260479 3.282517 3.281291 9 H 5.506322 4.738445 3.314623 3.183494 2.073630 10 H 3.839939 3.022061 2.245524 1.079394 2.075821 11 C 1.391508 2.433021 3.789320 4.727106 5.887802 12 C 2.395511 2.782027 4.265883 5.192263 6.427673 13 C 2.798530 2.433355 3.792973 4.662920 5.881213 14 C 2.418424 1.404025 2.510905 3.380206 4.540469 15 H 3.401320 2.154412 2.714233 3.371346 4.396467 16 H 3.881260 3.423763 4.676506 5.466843 6.664247 17 N 3.740095 4.253515 5.737358 6.636505 7.890511 18 O 4.710563 4.947164 6.403736 7.263894 8.527525 19 O 4.112674 4.946941 6.401827 7.301861 8.532200 20 H 2.166910 3.423649 4.671751 5.562662 6.674594 21 H 1.085680 2.155470 2.707346 3.524269 4.412310 6 7 8 9 10 6 C 0.000000 7 C 1.359574 0.000000 8 H 2.188231 1.081070 0.000000 9 H 1.079293 2.245506 2.758387 0.000000 10 H 3.185564 3.306082 4.337570 4.102221 0.000000 11 C 5.861975 4.720310 4.786459 6.864128 4.950920 12 C 6.448132 5.279109 5.336737 7.477611 5.334711 13 C 5.943660 4.837002 4.975209 6.970597 4.807574 14 C 4.609173 3.580302 3.866221 5.635976 3.655215 15 H 4.507951 3.650722 4.005491 5.474096 3.634669 16 H 6.752482 5.683912 5.799180 7.756458 5.542672 17 N 7.914295 6.724768 6.709314 8.936929 6.704365 18 O 8.579749 7.404697 7.391534 9.602099 7.285353 19 O 8.528994 7.336170 7.277468 9.532697 7.372517 20 H 6.626642 5.509980 5.514730 7.588769 5.759303 21 H 4.318733 3.376093 3.584964 5.235500 3.955658 11 12 13 14 15 11 C 0.000000 12 C 1.393640 0.000000 13 C 2.436631 1.392782 0.000000 14 C 2.798014 2.395215 1.392388 0.000000 15 H 3.883588 3.382141 2.148761 1.085586 0.000000 16 H 3.408390 2.145619 1.083017 2.167675 2.501036 17 N 2.469206 1.471490 2.468508 3.740109 4.614561 18 O 3.567259 2.315978 2.722148 4.113201 4.775049 19 O 2.722489 2.315968 3.566494 4.710295 5.671222 20 H 1.082995 2.146033 3.408000 3.880703 4.966283 21 H 2.148074 3.382583 3.884179 3.401400 4.296458 16 17 18 19 20 16 H 0.000000 17 N 2.664298 0.000000 18 O 2.398827 1.230888 0.000000 19 O 3.885361 1.230936 2.179900 0.000000 20 H 4.285793 2.664537 3.885567 2.398794 0.000000 21 H 4.966909 4.614595 5.671486 4.774512 2.500309 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7887746 0.2920133 0.2794422 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9490112965 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.006782 -0.018112 0.002393 Rot= 0.999994 0.001636 0.001611 0.002698 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.576886159 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001025838 -0.000243252 -0.001554474 2 6 -0.001154725 0.001373138 0.002753947 3 6 -0.000711717 -0.003611836 -0.000725974 4 6 0.000569939 0.001935228 -0.000014355 5 8 -0.000215669 0.000087432 0.000185772 6 6 0.000144515 -0.000044520 -0.000279809 7 6 0.000031922 0.000507943 -0.000110630 8 1 0.000056118 -0.000043120 0.000003916 9 1 -0.000013140 -0.000035298 0.000006614 10 1 -0.000022635 -0.000015588 0.000011778 11 6 -0.000026959 0.000016064 0.000071874 12 6 -0.000123915 -0.000093476 -0.000052167 13 6 0.000242021 0.000079962 0.000172186 14 6 0.000169905 0.000106853 -0.000433204 15 1 0.000034483 0.000026111 -0.000006858 16 1 -0.000006195 -0.000020406 -0.000006293 17 7 0.000000531 -0.000035403 -0.000010860 18 8 -0.000007067 0.000012487 -0.000010296 19 8 0.000010860 0.000012697 0.000011763 20 1 0.000006356 -0.000004986 -0.000021574 21 1 -0.000010463 -0.000010030 0.000008645 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611836 RMS 0.000727132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650441 RMS 0.000265630 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 23 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.90D-04 DEPred=-6.62D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 1.8300D+00 9.7145D-01 Trust test= 1.04D+00 RLast= 3.24D-01 DXMaxT set to 1.09D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00700 0.01405 0.01505 0.01707 Eigenvalues --- 0.01789 0.01804 0.01979 0.02127 0.02305 Eigenvalues --- 0.02375 0.02483 0.02719 0.02734 0.05078 Eigenvalues --- 0.05244 0.11020 0.11180 0.12287 0.12720 Eigenvalues --- 0.13384 0.15191 0.15523 0.16067 0.16745 Eigenvalues --- 0.18784 0.21563 0.22428 0.22611 0.23747 Eigenvalues --- 0.25486 0.28913 0.30179 0.34012 0.34449 Eigenvalues --- 0.35147 0.35513 0.35605 0.35837 0.36189 Eigenvalues --- 0.36227 0.36659 0.37258 0.39601 0.40655 Eigenvalues --- 0.42514 0.43888 0.45270 0.47227 0.48328 Eigenvalues --- 0.49681 0.50789 0.52469 0.54123 0.86387 Eigenvalues --- 0.910341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35666324D-05 EMin= 4.05783585D-03 Quartic linear search produced a step of 0.20501. Iteration 1 RMS(Cart)= 0.02054522 RMS(Int)= 0.00016880 Iteration 2 RMS(Cart)= 0.00023990 RMS(Int)= 0.00009357 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009357 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000283 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65478 0.00002 -0.00062 0.00024 -0.00035 2.65444 R2 2.62957 -0.00001 0.00022 0.00006 0.00028 2.62985 R3 2.05164 0.00001 -0.00007 0.00008 0.00001 2.05165 R4 2.80439 -0.00049 0.00159 -0.00246 -0.00087 2.80352 R5 2.65322 0.00008 -0.00050 0.00080 0.00033 2.65355 R6 2.57936 0.00015 -0.00104 0.00094 -0.00004 2.57932 R7 2.72551 -0.00004 -0.00044 0.00025 -0.00013 2.72538 R8 2.57254 -0.00008 0.00044 -0.00039 0.00003 2.57256 R9 2.03976 0.00002 -0.00020 0.00024 0.00004 2.03979 R10 2.57498 0.00029 -0.00008 0.00081 0.00066 2.57564 R11 2.56922 -0.00004 0.00023 -0.00030 -0.00010 2.56912 R12 2.03957 -0.00000 0.00001 -0.00003 -0.00001 2.03956 R13 2.04293 0.00002 -0.00014 0.00015 0.00001 2.04293 R14 2.63360 0.00001 0.00006 -0.00019 -0.00016 2.63344 R15 2.04656 0.00001 -0.00005 0.00005 -0.00000 2.04656 R16 2.63198 0.00017 0.00012 0.00044 0.00053 2.63251 R17 2.78071 0.00000 0.00027 -0.00034 -0.00007 2.78065 R18 2.63123 -0.00016 0.00016 -0.00065 -0.00049 2.63074 R19 2.04661 -0.00002 -0.00001 -0.00003 -0.00004 2.04656 R20 2.05146 0.00004 -0.00004 0.00011 0.00007 2.05153 R21 2.32604 0.00002 -0.00008 0.00010 0.00002 2.32606 R22 2.32613 -0.00002 -0.00010 0.00004 -0.00006 2.32608 A1 2.11066 -0.00004 -0.00053 0.00041 -0.00007 2.11059 A2 2.08252 0.00003 0.00016 0.00008 0.00021 2.08273 A3 2.09000 0.00001 0.00037 -0.00049 -0.00014 2.08986 A4 2.10072 0.00014 -0.00010 0.00197 0.00153 2.10225 A5 2.07444 0.00008 0.00126 -0.00077 0.00028 2.07472 A6 2.10759 -0.00020 0.00005 -0.00116 -0.00144 2.10615 A7 2.21624 0.00006 0.00065 0.00183 0.00198 2.21822 A8 2.22450 -0.00010 0.00004 -0.00064 -0.00111 2.22339 A9 1.84076 0.00009 0.00132 -0.00074 0.00033 1.84109 A10 1.93424 -0.00005 -0.00069 0.00051 -0.00009 1.93414 A11 2.32344 0.00002 0.00039 -0.00038 -0.00003 2.32341 A12 2.02550 0.00003 0.00031 -0.00014 0.00012 2.02562 A13 1.86564 -0.00001 0.00019 -0.00023 -0.00009 1.86555 A14 1.92861 0.00001 0.00015 -0.00011 -0.00001 1.92860 A15 2.02040 -0.00001 0.00005 -0.00013 -0.00006 2.02034 A16 2.33417 0.00000 -0.00019 0.00025 0.00007 2.33424 A17 1.85541 -0.00002 -0.00067 0.00055 -0.00005 1.85536 A18 2.21023 0.00008 0.00028 0.00018 0.00041 2.21064 A19 2.21747 -0.00005 0.00044 -0.00071 -0.00031 2.21715 A20 2.07094 -0.00000 -0.00017 0.00018 -0.00000 2.07093 A21 2.12506 0.00000 0.00006 -0.00009 -0.00003 2.12504 A22 2.08716 -0.00000 0.00013 -0.00008 0.00005 2.08720 A23 2.12867 -0.00001 0.00038 -0.00044 -0.00009 2.12858 A24 2.07723 -0.00002 -0.00015 0.00013 -0.00000 2.07723 A25 2.07728 0.00003 -0.00022 0.00031 0.00010 2.07738 A26 2.07049 0.00002 -0.00017 0.00033 0.00016 2.07065 A27 2.08771 -0.00003 0.00013 -0.00040 -0.00027 2.08744 A28 2.12498 0.00000 0.00005 0.00006 0.00011 2.12509 A29 2.11109 -0.00005 -0.00056 0.00030 -0.00020 2.11088 A30 2.08213 0.00002 0.00041 -0.00028 0.00010 2.08223 A31 2.08996 0.00003 0.00016 -0.00002 0.00011 2.09007 A32 2.05410 0.00001 -0.00003 0.00013 0.00010 2.05420 A33 2.05403 -0.00001 -0.00002 -0.00004 -0.00006 2.05397 A34 2.17506 -0.00000 0.00005 -0.00009 -0.00004 2.17502 D1 3.12468 0.00038 0.01046 0.00044 0.01093 3.13561 D2 0.01425 -0.00039 -0.00769 -0.00065 -0.00837 0.00588 D3 -0.01679 0.00046 0.01077 0.00220 0.01299 -0.00379 D4 -3.12722 -0.00031 -0.00739 0.00111 -0.00630 -3.13352 D5 -0.00770 0.00018 0.00367 0.00049 0.00416 -0.00354 D6 -3.14149 0.00010 0.00196 -0.00027 0.00169 -3.13981 D7 3.13377 0.00010 0.00336 -0.00128 0.00208 3.13586 D8 -0.00002 0.00003 0.00165 -0.00204 -0.00039 -0.00041 D9 -1.67551 -0.00165 0.00000 0.00000 -0.00000 -1.67551 D10 1.39437 -0.00069 0.02372 0.00941 0.03313 1.42750 D11 1.43432 -0.00086 0.01859 0.00112 0.01968 1.45400 D12 -1.77898 0.00011 0.04230 0.01053 0.05281 -1.72617 D13 -0.01203 0.00038 0.00727 0.00035 0.00764 -0.00438 D14 3.13298 0.00033 0.00513 0.00074 0.00589 3.13887 D15 -3.12233 -0.00040 -0.01095 -0.00080 -0.01175 -3.13408 D16 0.02267 -0.00045 -0.01309 -0.00041 -0.01351 0.00917 D17 3.09631 0.00044 0.01190 0.00862 0.02059 3.11690 D18 -0.04312 0.00048 0.01004 0.01245 0.02254 -0.02059 D19 0.01376 -0.00035 -0.00752 0.00089 -0.00665 0.00711 D20 -3.12567 -0.00031 -0.00939 0.00472 -0.00471 -3.13038 D21 -3.09585 -0.00044 -0.01181 -0.00940 -0.02117 -3.11703 D22 0.05796 -0.00052 -0.01448 -0.01111 -0.02557 0.03239 D23 -0.01368 0.00036 0.00781 -0.00151 0.00632 -0.00736 D24 3.14013 0.00028 0.00514 -0.00322 0.00192 -3.14113 D25 -0.00854 0.00021 0.00435 0.00007 0.00442 -0.00412 D26 3.13130 0.00017 0.00587 -0.00304 0.00284 3.13414 D27 -0.00074 0.00003 0.00097 -0.00110 -0.00013 -0.00087 D28 3.13813 -0.00008 -0.00132 0.00177 0.00046 3.13858 D29 0.00902 -0.00024 -0.00552 0.00163 -0.00387 0.00514 D30 3.13832 -0.00017 -0.00284 0.00336 0.00055 3.13887 D31 -3.12918 -0.00010 -0.00266 -0.00194 -0.00460 -3.13379 D32 0.00012 -0.00002 0.00002 -0.00021 -0.00018 -0.00006 D33 -0.00132 0.00005 0.00098 -0.00004 0.00093 -0.00039 D34 -3.13922 -0.00003 -0.00028 -0.00068 -0.00096 -3.14019 D35 3.13265 0.00012 0.00265 0.00071 0.00335 3.13600 D36 -0.00525 0.00005 0.00139 0.00006 0.00145 -0.00380 D37 0.00348 -0.00006 -0.00139 -0.00025 -0.00164 0.00185 D38 -3.13693 -0.00012 -0.00167 -0.00097 -0.00263 -3.13956 D39 3.14138 0.00002 -0.00013 0.00039 0.00026 -3.14154 D40 0.00097 -0.00004 -0.00041 -0.00033 -0.00074 0.00023 D41 3.13715 0.00004 0.00081 0.00153 0.00234 3.13949 D42 -0.00460 0.00004 0.00078 0.00156 0.00234 -0.00227 D43 -0.00086 -0.00003 -0.00041 0.00091 0.00050 -0.00036 D44 3.14057 -0.00003 -0.00044 0.00094 0.00049 3.14107 D45 0.00334 -0.00016 -0.00284 0.00009 -0.00274 0.00060 D46 3.14150 -0.00011 -0.00068 -0.00030 -0.00097 3.14053 D47 -3.13946 -0.00010 -0.00255 0.00083 -0.00172 -3.14118 D48 -0.00130 -0.00005 -0.00039 0.00044 0.00005 -0.00125 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.076139 0.001800 NO RMS Displacement 0.020520 0.001200 NO Predicted change in Energy=-2.561821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813865 -0.778089 1.107675 2 6 0 -0.010384 0.307565 1.493506 3 6 0 1.189658 0.091846 2.338678 4 6 0 1.273762 0.214123 3.695503 5 8 0 2.526620 -0.090884 4.132046 6 6 0 3.259969 -0.420837 3.031583 7 6 0 2.499106 -0.332591 1.908374 8 1 0 2.811662 -0.532071 0.892875 9 1 0 4.289233 -0.687739 3.216622 10 1 0 0.561092 0.492810 4.456796 11 6 0 -1.945673 -0.586291 0.320958 12 6 0 -2.272013 0.709093 -0.075881 13 6 0 -1.500789 1.809320 0.292008 14 6 0 -0.370923 1.599432 1.077736 15 1 0 0.243658 2.443861 1.374066 16 1 0 -1.790810 2.799755 -0.036330 17 7 0 -3.468055 0.921206 -0.906346 18 8 0 -3.734835 2.075286 -1.241063 19 8 0 -4.131065 -0.068127 -1.217420 20 1 0 -2.575467 -1.413290 0.017138 21 1 0 -0.546249 -1.779275 1.431286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404668 0.000000 3 C 2.507241 1.483560 0.000000 4 C 3.469801 2.550794 1.364917 0.000000 5 O 4.558279 3.681989 2.244332 1.361342 0.000000 6 C 4.519422 3.686660 2.242577 2.188375 1.362971 7 C 3.437348 2.622872 1.442208 2.234770 2.236939 8 H 3.640208 3.004945 2.260645 3.282783 3.281482 9 H 5.522448 4.737770 3.314499 3.183669 2.073895 10 H 3.836965 3.023572 2.245505 1.079413 2.075924 11 C 1.391654 2.432939 3.789639 4.732122 5.896713 12 C 2.395561 2.781936 4.265472 5.200082 6.432223 13 C 2.798547 2.433140 3.791712 4.671891 5.880195 14 C 2.418616 1.404198 2.509622 3.387739 4.536709 15 H 3.401512 2.154661 2.712447 3.379633 4.386719 16 H 3.881255 3.423642 4.675107 5.477561 6.661183 17 N 3.740135 4.253390 5.736925 6.645435 7.895938 18 O 4.710667 4.947144 6.403062 7.274589 8.530440 19 O 4.112655 4.946744 6.401681 7.309489 8.540613 20 H 2.167024 3.423544 4.672381 5.567351 6.686741 21 H 1.085686 2.155441 2.708842 3.523173 4.425753 6 7 8 9 10 6 C 0.000000 7 C 1.359521 0.000000 8 H 2.188018 1.081074 0.000000 9 H 1.079287 2.245484 2.758124 0.000000 10 H 3.185895 3.306303 4.337854 4.102532 0.000000 11 C 5.871420 4.726554 4.791896 6.875261 4.955148 12 C 6.444835 5.271238 5.321910 7.472728 5.349619 13 C 5.928212 4.816595 4.943722 6.950758 4.830115 14 C 4.591556 3.558053 3.834883 5.614538 3.675773 15 H 4.477945 3.616796 3.960096 5.437702 3.662047 16 H 6.730132 5.656575 5.757364 7.727304 5.571500 17 N 7.910415 6.715777 6.692089 8.931018 6.721669 18 O 8.568163 7.387750 7.362651 9.585976 7.309228 19 O 8.532633 7.334828 7.271180 9.536565 7.384288 20 H 6.642601 5.522316 5.528528 7.608366 5.760363 21 H 4.346677 3.405098 3.622288 5.268848 3.942371 11 12 13 14 15 11 C 0.000000 12 C 1.393556 0.000000 13 C 2.436742 1.393064 0.000000 14 C 2.798202 2.395345 1.392128 0.000000 15 H 3.883816 3.382361 2.148625 1.085625 0.000000 16 H 3.408364 2.145690 1.082995 2.167486 2.500988 17 N 2.469102 1.471455 2.468791 3.740160 4.614712 18 O 3.567212 2.316027 2.722500 4.113292 4.775265 19 O 2.722322 2.315871 3.566725 4.710325 5.671339 20 H 1.082993 2.145984 3.408181 3.880899 4.966521 21 H 2.148122 3.382571 3.884213 3.401676 4.296755 16 17 18 19 20 16 H 0.000000 17 N 2.664399 0.000000 18 O 2.399056 1.230897 0.000000 19 O 3.885423 1.230906 2.179857 0.000000 20 H 4.285825 2.664471 3.885533 2.398642 0.000000 21 H 4.966925 4.614550 5.671523 4.774367 2.500297 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7899224 0.2918661 0.2795116 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9314353239 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.001710 -0.004348 0.000601 Rot= 0.999999 0.000569 0.000340 0.000774 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.576913570 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577994 -0.000140620 -0.000969571 2 6 -0.000631011 0.000792811 0.001344778 3 6 -0.000273410 -0.001937301 -0.000316997 4 6 0.000356304 0.001208422 -0.000062150 5 8 -0.000037511 0.000014703 -0.000005323 6 6 0.000018936 0.000020585 0.000000927 7 6 -0.000049470 0.000030473 -0.000028160 8 1 0.000015719 -0.000014622 -0.000007085 9 1 -0.000005081 -0.000010541 0.000008699 10 1 0.000003169 -0.000001672 0.000009375 11 6 -0.000016265 0.000019131 0.000033692 12 6 0.000026168 -0.000027269 0.000003414 13 6 0.000016827 -0.000003588 0.000028591 14 6 -0.000004408 0.000061295 -0.000023833 15 1 0.000014143 -0.000007159 0.000004645 16 1 -0.000010204 0.000004881 -0.000001439 17 7 -0.000016466 -0.000005816 -0.000023411 18 8 0.000017539 0.000010380 0.000013606 19 8 -0.000010279 -0.000014970 -0.000000970 20 1 -0.000004618 -0.000001833 -0.000012248 21 1 0.000011926 0.000002711 0.000003461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937301 RMS 0.000391723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095614 RMS 0.000166130 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 23 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.74D-05 DEPred=-2.56D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 1.8300D+00 2.5769D-01 Trust test= 1.07D+00 RLast= 8.59D-02 DXMaxT set to 1.09D+00 ITU= 1 1 0 Eigenvalues --- 0.00406 0.00656 0.01404 0.01509 0.01703 Eigenvalues --- 0.01789 0.01806 0.01990 0.02127 0.02308 Eigenvalues --- 0.02374 0.02482 0.02719 0.02734 0.05081 Eigenvalues --- 0.05244 0.11020 0.11180 0.12287 0.12713 Eigenvalues --- 0.13383 0.15191 0.15517 0.16066 0.16747 Eigenvalues --- 0.18741 0.21566 0.22429 0.22611 0.23752 Eigenvalues --- 0.25486 0.28915 0.30181 0.34010 0.34410 Eigenvalues --- 0.35131 0.35511 0.35606 0.35834 0.36189 Eigenvalues --- 0.36227 0.36646 0.37247 0.39599 0.40640 Eigenvalues --- 0.42514 0.43891 0.45300 0.47219 0.48326 Eigenvalues --- 0.49688 0.50798 0.52465 0.54128 0.86389 Eigenvalues --- 0.910361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.34083335D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02887 -0.02887 Iteration 1 RMS(Cart)= 0.00076648 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65444 0.00003 -0.00001 0.00006 0.00005 2.65449 R2 2.62985 -0.00001 0.00001 -0.00002 -0.00001 2.62983 R3 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 R4 2.80352 -0.00010 -0.00003 -0.00026 -0.00029 2.80323 R5 2.65355 0.00003 0.00001 0.00012 0.00013 2.65368 R6 2.57932 0.00006 -0.00000 0.00012 0.00012 2.57944 R7 2.72538 -0.00002 -0.00000 -0.00001 -0.00002 2.72536 R8 2.57256 -0.00004 0.00000 -0.00011 -0.00011 2.57246 R9 2.03979 0.00000 0.00000 0.00001 0.00001 2.03980 R10 2.57564 0.00001 0.00002 0.00002 0.00004 2.57568 R11 2.56912 0.00002 -0.00000 0.00003 0.00003 2.56915 R12 2.03956 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R13 2.04293 0.00001 0.00000 0.00003 0.00003 2.04296 R14 2.63344 -0.00002 -0.00000 -0.00005 -0.00006 2.63338 R15 2.04656 0.00001 -0.00000 0.00002 0.00002 2.04658 R16 2.63251 0.00002 0.00002 0.00005 0.00006 2.63257 R17 2.78065 0.00001 -0.00000 -0.00001 -0.00001 2.78064 R18 2.63074 -0.00002 -0.00001 -0.00006 -0.00008 2.63066 R19 2.04656 0.00001 -0.00000 0.00002 0.00002 2.04659 R20 2.05153 0.00000 0.00000 0.00000 0.00001 2.05154 R21 2.32606 0.00000 0.00000 0.00001 0.00002 2.32607 R22 2.32608 0.00002 -0.00000 0.00003 0.00002 2.32610 A1 2.11059 -0.00000 -0.00000 0.00003 0.00002 2.11062 A2 2.08273 -0.00001 0.00001 -0.00009 -0.00008 2.08265 A3 2.08986 0.00001 -0.00000 0.00006 0.00006 2.08992 A4 2.10225 0.00007 0.00004 0.00035 0.00039 2.10265 A5 2.07472 0.00000 0.00001 -0.00003 -0.00003 2.07469 A6 2.10615 -0.00007 -0.00004 -0.00032 -0.00037 2.10578 A7 2.21822 0.00003 0.00006 0.00015 0.00020 2.21842 A8 2.22339 -0.00002 -0.00003 -0.00011 -0.00015 2.22324 A9 1.84109 0.00001 0.00001 -0.00003 -0.00002 1.84107 A10 1.93414 -0.00001 -0.00000 0.00001 0.00001 1.93416 A11 2.32341 0.00001 -0.00000 0.00001 0.00001 2.32342 A12 2.02562 -0.00001 0.00000 -0.00003 -0.00002 2.02560 A13 1.86555 0.00001 -0.00000 0.00002 0.00001 1.86556 A14 1.92860 0.00001 -0.00000 0.00000 -0.00000 1.92860 A15 2.02034 -0.00001 -0.00000 -0.00007 -0.00007 2.02027 A16 2.33424 0.00000 0.00000 0.00007 0.00007 2.33431 A17 1.85536 -0.00001 -0.00000 -0.00000 -0.00000 1.85536 A18 2.21064 0.00002 0.00001 0.00008 0.00009 2.21073 A19 2.21715 -0.00001 -0.00001 -0.00007 -0.00008 2.21707 A20 2.07093 -0.00001 -0.00000 -0.00002 -0.00002 2.07092 A21 2.12504 0.00001 -0.00000 0.00006 0.00006 2.12510 A22 2.08720 -0.00000 0.00000 -0.00004 -0.00004 2.08716 A23 2.12858 0.00002 -0.00000 0.00003 0.00002 2.12860 A24 2.07723 0.00000 -0.00000 0.00002 0.00002 2.07725 A25 2.07738 -0.00002 0.00000 -0.00004 -0.00004 2.07734 A26 2.07065 0.00001 0.00000 0.00002 0.00002 2.07067 A27 2.08744 -0.00001 -0.00001 -0.00007 -0.00007 2.08737 A28 2.12509 0.00000 0.00000 0.00005 0.00005 2.12514 A29 2.11088 -0.00002 -0.00001 -0.00002 -0.00003 2.11086 A30 2.08223 -0.00001 0.00000 -0.00009 -0.00009 2.08214 A31 2.09007 0.00002 0.00000 0.00012 0.00012 2.09019 A32 2.05420 -0.00004 0.00000 -0.00010 -0.00009 2.05411 A33 2.05397 0.00002 -0.00000 0.00006 0.00006 2.05403 A34 2.17502 0.00002 -0.00000 0.00004 0.00004 2.17505 D1 3.13561 0.00020 0.00032 -0.00059 -0.00028 3.13533 D2 0.00588 -0.00019 -0.00024 0.00005 -0.00019 0.00569 D3 -0.00379 0.00023 0.00038 -0.00060 -0.00022 -0.00402 D4 -3.13352 -0.00016 -0.00018 0.00004 -0.00014 -3.13366 D5 -0.00354 0.00009 0.00012 0.00009 0.00021 -0.00333 D6 -3.13981 0.00005 0.00005 -0.00018 -0.00014 -3.13994 D7 3.13586 0.00006 0.00006 0.00010 0.00016 3.13601 D8 -0.00041 0.00002 -0.00001 -0.00018 -0.00019 -0.00060 D9 -1.67551 -0.00110 -0.00000 0.00000 -0.00000 -1.67551 D10 1.42750 -0.00059 0.00096 0.00043 0.00139 1.42889 D11 1.45400 -0.00070 0.00057 -0.00065 -0.00008 1.45392 D12 -1.72617 -0.00019 0.00152 -0.00022 0.00131 -1.72486 D13 -0.00438 0.00019 0.00022 -0.00003 0.00019 -0.00419 D14 3.13887 0.00016 0.00017 -0.00010 0.00007 3.13894 D15 -3.13408 -0.00020 -0.00034 0.00061 0.00027 -3.13381 D16 0.00917 -0.00023 -0.00039 0.00054 0.00015 0.00932 D17 3.11690 0.00024 0.00059 0.00039 0.00098 3.11788 D18 -0.02059 0.00025 0.00065 0.00034 0.00099 -0.01959 D19 0.00711 -0.00018 -0.00019 0.00003 -0.00016 0.00695 D20 -3.13038 -0.00017 -0.00014 -0.00002 -0.00015 -3.13053 D21 -3.11703 -0.00024 -0.00061 -0.00041 -0.00102 -3.11804 D22 0.03239 -0.00027 -0.00074 -0.00055 -0.00129 0.03110 D23 -0.00736 0.00018 0.00018 -0.00004 0.00014 -0.00722 D24 -3.14113 0.00015 0.00006 -0.00019 -0.00014 -3.14126 D25 -0.00412 0.00011 0.00013 -0.00001 0.00012 -0.00400 D26 3.13414 0.00010 0.00008 0.00003 0.00011 3.13425 D27 -0.00087 0.00001 -0.00000 -0.00002 -0.00003 -0.00090 D28 3.13858 -0.00005 0.00001 0.00025 0.00027 3.13885 D29 0.00514 -0.00012 -0.00011 0.00004 -0.00007 0.00507 D30 3.13887 -0.00009 0.00002 0.00019 0.00021 3.13908 D31 -3.13379 -0.00004 -0.00013 -0.00030 -0.00044 -3.13422 D32 -0.00006 -0.00001 -0.00001 -0.00015 -0.00016 -0.00022 D33 -0.00039 0.00002 0.00003 -0.00025 -0.00023 -0.00061 D34 -3.14019 -0.00001 -0.00003 -0.00011 -0.00014 -3.14032 D35 3.13600 0.00006 0.00010 0.00001 0.00011 3.13611 D36 -0.00380 0.00003 0.00004 0.00016 0.00020 -0.00360 D37 0.00185 -0.00002 -0.00005 0.00027 0.00023 0.00207 D38 -3.13956 -0.00005 -0.00008 0.00027 0.00020 -3.13937 D39 -3.14154 0.00001 0.00001 0.00013 0.00014 -3.14140 D40 0.00023 -0.00002 -0.00002 0.00013 0.00011 0.00034 D41 3.13949 0.00001 0.00007 -0.00018 -0.00012 3.13937 D42 -0.00227 0.00002 0.00007 -0.00016 -0.00009 -0.00236 D43 -0.00036 -0.00002 0.00001 -0.00004 -0.00003 -0.00039 D44 3.14107 -0.00001 0.00001 -0.00002 -0.00000 3.14106 D45 0.00060 -0.00008 -0.00008 -0.00013 -0.00021 0.00039 D46 3.14053 -0.00006 -0.00003 -0.00006 -0.00009 3.14044 D47 -3.14118 -0.00005 -0.00005 -0.00013 -0.00018 -3.14136 D48 -0.00125 -0.00003 0.00000 -0.00006 -0.00006 -0.00131 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003663 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-1.201829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814438 -0.778681 1.107688 2 6 0 -0.010505 0.306671 1.493531 3 6 0 1.189312 0.091088 2.338788 4 6 0 1.273584 0.213719 3.695636 5 8 0 2.526724 -0.090144 4.131992 6 6 0 3.260211 -0.419576 3.031441 7 6 0 2.499090 -0.332136 1.908324 8 1 0 2.811710 -0.531648 0.892836 9 1 0 4.289653 -0.685800 3.216457 10 1 0 0.560837 0.491966 4.457026 11 6 0 -1.946238 -0.586443 0.321076 12 6 0 -2.271986 0.709027 -0.075862 13 6 0 -1.500341 1.808998 0.292033 14 6 0 -0.370510 1.598719 1.077636 15 1 0 0.244493 2.442852 1.373947 16 1 0 -1.790103 2.799524 -0.036292 17 7 0 -3.467910 0.921631 -0.906363 18 8 0 -3.734132 2.075869 -1.241007 19 8 0 -4.131366 -0.067398 -1.217503 20 1 0 -2.576326 -1.413186 0.017129 21 1 0 -0.547126 -1.779950 1.431299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404697 0.000000 3 C 2.507413 1.483408 0.000000 4 C 3.470183 2.550841 1.364983 0.000000 5 O 4.558932 3.681911 2.244347 1.361286 0.000000 6 C 4.520237 3.686487 2.242580 2.188357 1.362990 7 C 3.438007 2.622632 1.442198 2.234795 2.236968 8 H 3.640898 3.004749 2.260697 3.282849 3.281505 9 H 5.523340 4.737598 3.314509 3.183618 2.073868 10 H 3.837185 3.023750 2.245577 1.079418 2.075864 11 C 1.391648 2.432975 3.789708 4.732353 5.897184 12 C 2.395519 2.781939 4.265322 5.200058 6.432133 13 C 2.798542 2.433145 3.791392 4.671626 5.879564 14 C 2.418679 1.404265 2.509284 3.387506 4.536002 15 H 3.401545 2.154668 2.711900 3.379098 4.385369 16 H 3.881258 3.423688 4.674778 5.477212 6.660313 17 N 3.740103 4.253388 5.736770 6.645397 7.895843 18 O 4.710566 4.947035 6.402702 7.274288 8.529891 19 O 4.112718 4.946830 6.401714 7.309682 8.540947 20 H 2.167063 3.423610 4.672577 5.567768 6.687574 21 H 1.085688 2.155417 2.709158 3.523766 4.426933 6 7 8 9 10 6 C 0.000000 7 C 1.359537 0.000000 8 H 2.188000 1.081089 0.000000 9 H 1.079286 2.245530 2.758133 0.000000 10 H 3.185878 3.306335 4.337934 4.102464 0.000000 11 C 5.872055 4.727047 4.792492 6.876005 4.955247 12 C 6.444710 5.271071 5.321806 7.472618 5.349680 13 C 5.927373 4.815839 4.943012 6.949842 4.830134 14 C 4.590534 3.557085 3.833946 5.613440 3.675947 15 H 4.476085 3.615153 3.958500 5.435681 3.662159 16 H 6.728986 5.655617 5.756446 7.726014 5.571503 17 N 7.910293 6.715615 6.691992 8.930916 6.721707 18 O 8.567490 7.387140 7.362097 9.585245 7.309109 19 O 8.533051 7.335110 7.271545 9.537085 7.384439 20 H 6.643681 5.523146 5.529458 7.609629 5.760562 21 H 4.348205 3.406340 3.623532 5.270521 3.942614 11 12 13 14 15 11 C 0.000000 12 C 1.393526 0.000000 13 C 2.436761 1.393097 0.000000 14 C 2.798256 2.395355 1.392087 0.000000 15 H 3.883873 3.382420 2.148664 1.085629 0.000000 16 H 3.408352 2.145683 1.083006 2.167490 2.501114 17 N 2.469085 1.471450 2.468785 3.740132 4.614744 18 O 3.567152 2.315964 2.722361 4.113116 4.775156 19 O 2.722392 2.315917 3.566771 4.710377 5.671430 20 H 1.083004 2.145940 3.408194 3.880963 4.966589 21 H 2.148154 3.382556 3.884210 3.401717 4.296744 16 17 18 19 20 16 H 0.000000 17 N 2.664309 0.000000 18 O 2.398804 1.230905 0.000000 19 O 3.885360 1.230919 2.179896 0.000000 20 H 4.285782 2.664419 3.885477 2.398669 0.000000 21 H 4.966930 4.614561 5.671469 4.774491 2.500409 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7898811 0.2918724 0.2795216 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9356752733 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000021 -0.000017 0.000027 Rot= 1.000000 0.000018 -0.000001 0.000027 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) = -665.576913704 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619198 -0.000129596 -0.000924070 2 6 -0.000739391 0.000844259 0.001292069 3 6 -0.000177516 -0.001928787 -0.000251560 4 6 0.000308942 0.001197426 -0.000120676 5 8 -0.000006039 0.000002032 -0.000015884 6 6 0.000010625 0.000006213 0.000010913 7 6 -0.000025336 0.000006026 -0.000003440 8 1 0.000006574 -0.000003746 -0.000000490 9 1 -0.000001623 -0.000003518 0.000001502 10 1 0.000001379 0.000000700 0.000002830 11 6 -0.000004225 0.000004118 0.000000046 12 6 0.000022156 -0.000003879 0.000018565 13 6 -0.000005515 -0.000001055 -0.000005268 14 6 -0.000001220 0.000012653 0.000000843 15 1 0.000003761 -0.000004301 0.000002598 16 1 -0.000001227 -0.000001030 -0.000001302 17 7 -0.000020735 0.000002750 -0.000015893 18 8 0.000002637 -0.000004273 0.000002570 19 8 0.000004366 0.000003506 0.000003555 20 1 -0.000000448 0.000000185 -0.000001038 21 1 0.000003636 0.000000314 0.000004132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928787 RMS 0.000389243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085837 RMS 0.000163561 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 23 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.34D-07 DEPred=-1.20D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.18D-03 DXMaxT set to 1.09D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00406 0.00657 0.01405 0.01496 0.01691 Eigenvalues --- 0.01793 0.01799 0.01946 0.02128 0.02299 Eigenvalues --- 0.02374 0.02475 0.02727 0.02732 0.05069 Eigenvalues --- 0.05244 0.11022 0.11181 0.12286 0.12681 Eigenvalues --- 0.13327 0.15086 0.15567 0.16066 0.16609 Eigenvalues --- 0.18267 0.21484 0.22301 0.22608 0.23749 Eigenvalues --- 0.25482 0.28718 0.30147 0.33527 0.34154 Eigenvalues --- 0.35022 0.35486 0.35602 0.35829 0.36189 Eigenvalues --- 0.36217 0.36416 0.37258 0.39563 0.40771 Eigenvalues --- 0.42626 0.43864 0.45297 0.47473 0.48463 Eigenvalues --- 0.49777 0.50697 0.52316 0.54032 0.86522 Eigenvalues --- 0.910521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.22076676D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18056 -0.18399 0.00343 Iteration 1 RMS(Cart)= 0.00009891 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65449 -0.00001 0.00001 -0.00002 -0.00001 2.65448 R2 2.62983 -0.00000 -0.00000 0.00000 -0.00000 2.62983 R3 2.05165 0.00000 0.00000 0.00000 0.00001 2.05166 R4 2.80323 -0.00001 -0.00005 0.00001 -0.00004 2.80319 R5 2.65368 0.00001 0.00002 0.00000 0.00002 2.65370 R6 2.57944 0.00000 0.00002 -0.00001 0.00001 2.57946 R7 2.72536 -0.00001 -0.00000 -0.00003 -0.00003 2.72533 R8 2.57246 -0.00001 -0.00002 -0.00000 -0.00002 2.57244 R9 2.03980 0.00000 0.00000 0.00000 0.00000 2.03981 R10 2.57568 -0.00001 0.00000 -0.00003 -0.00002 2.57566 R11 2.56915 0.00001 0.00001 0.00001 0.00002 2.56917 R12 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03955 R13 2.04296 0.00000 0.00000 0.00000 0.00001 2.04297 R14 2.63338 -0.00000 -0.00001 -0.00001 -0.00001 2.63337 R15 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04658 R16 2.63257 -0.00000 0.00001 -0.00002 -0.00001 2.63256 R17 2.78064 0.00002 -0.00000 0.00006 0.00006 2.78070 R18 2.63066 0.00000 -0.00001 0.00001 0.00000 2.63066 R19 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R20 2.05154 -0.00000 0.00000 -0.00000 -0.00000 2.05154 R21 2.32607 -0.00001 0.00000 -0.00001 -0.00001 2.32607 R22 2.32610 -0.00001 0.00000 -0.00001 -0.00001 2.32609 A1 2.11062 -0.00000 0.00000 -0.00001 -0.00000 2.11061 A2 2.08265 -0.00000 -0.00002 -0.00002 -0.00004 2.08261 A3 2.08992 0.00001 0.00001 0.00003 0.00004 2.08996 A4 2.10265 0.00001 0.00007 -0.00001 0.00006 2.10271 A5 2.07469 0.00001 -0.00001 0.00002 0.00001 2.07470 A6 2.10578 -0.00001 -0.00006 -0.00001 -0.00007 2.10571 A7 2.21842 0.00000 0.00003 -0.00002 0.00001 2.21843 A8 2.22324 0.00000 -0.00002 0.00001 -0.00001 2.22324 A9 1.84107 0.00001 -0.00000 0.00001 0.00000 1.84107 A10 1.93416 -0.00001 0.00000 -0.00001 -0.00001 1.93414 A11 2.32342 0.00001 0.00000 0.00003 0.00003 2.32345 A12 2.02560 0.00000 -0.00000 -0.00001 -0.00002 2.02558 A13 1.86556 0.00001 0.00000 0.00002 0.00002 1.86559 A14 1.92860 -0.00000 0.00000 -0.00002 -0.00002 1.92858 A15 2.02027 0.00000 -0.00001 0.00001 -0.00000 2.02027 A16 2.33431 0.00000 0.00001 0.00001 0.00002 2.33433 A17 1.85536 -0.00000 -0.00000 0.00001 0.00001 1.85536 A18 2.21073 0.00001 0.00001 0.00004 0.00005 2.21078 A19 2.21707 -0.00001 -0.00001 -0.00004 -0.00006 2.21701 A20 2.07092 -0.00000 -0.00000 -0.00001 -0.00001 2.07091 A21 2.12510 0.00000 0.00001 0.00001 0.00002 2.12511 A22 2.08716 -0.00000 -0.00001 0.00000 -0.00000 2.08716 A23 2.12860 0.00001 0.00000 0.00003 0.00003 2.12863 A24 2.07725 -0.00000 0.00000 -0.00002 -0.00002 2.07723 A25 2.07734 -0.00000 -0.00001 -0.00001 -0.00001 2.07732 A26 2.07067 -0.00000 0.00000 -0.00002 -0.00002 2.07066 A27 2.08737 -0.00000 -0.00001 0.00000 -0.00001 2.08736 A28 2.12514 0.00000 0.00001 0.00002 0.00002 2.12517 A29 2.11086 -0.00000 -0.00000 -0.00001 -0.00001 2.11084 A30 2.08214 -0.00000 -0.00002 -0.00002 -0.00004 2.08210 A31 2.09019 0.00001 0.00002 0.00003 0.00005 2.09024 A32 2.05411 -0.00000 -0.00002 0.00001 -0.00001 2.05410 A33 2.05403 -0.00000 0.00001 -0.00002 -0.00001 2.05402 A34 2.17505 0.00000 0.00001 0.00001 0.00001 2.17506 D1 3.13533 0.00021 -0.00009 0.00000 -0.00008 3.13525 D2 0.00569 -0.00018 -0.00001 0.00003 0.00002 0.00571 D3 -0.00402 0.00024 -0.00009 0.00003 -0.00006 -0.00408 D4 -3.13366 -0.00016 -0.00000 0.00005 0.00005 -3.13361 D5 -0.00333 0.00008 0.00002 -0.00003 -0.00000 -0.00333 D6 -3.13994 0.00005 -0.00003 0.00001 -0.00002 -3.13997 D7 3.13601 0.00005 0.00002 -0.00005 -0.00003 3.13598 D8 -0.00060 0.00002 -0.00003 -0.00002 -0.00005 -0.00065 D9 -1.67551 -0.00109 -0.00000 0.00000 -0.00000 -1.67552 D10 1.42889 -0.00059 0.00014 0.00000 0.00014 1.42903 D11 1.45392 -0.00069 -0.00008 -0.00003 -0.00011 1.45380 D12 -1.72486 -0.00020 0.00006 -0.00002 0.00003 -1.72483 D13 -0.00419 0.00018 0.00001 -0.00005 -0.00004 -0.00423 D14 3.13894 0.00016 -0.00001 -0.00002 -0.00003 3.13891 D15 -3.13381 -0.00021 0.00009 -0.00002 0.00007 -3.13374 D16 0.00932 -0.00024 0.00007 0.00000 0.00008 0.00939 D17 3.11788 0.00023 0.00011 0.00003 0.00013 3.11802 D18 -0.01959 0.00024 0.00010 -0.00001 0.00009 -0.01950 D19 0.00695 -0.00017 -0.00001 0.00002 0.00002 0.00696 D20 -3.13053 -0.00016 -0.00001 -0.00002 -0.00003 -3.13056 D21 -3.11804 -0.00023 -0.00011 -0.00003 -0.00014 -3.11818 D22 0.03110 -0.00026 -0.00015 -0.00004 -0.00018 0.03092 D23 -0.00722 0.00017 0.00000 -0.00002 -0.00002 -0.00724 D24 -3.14126 0.00015 -0.00003 -0.00004 -0.00007 -3.14133 D25 -0.00400 0.00010 0.00001 -0.00001 -0.00001 -0.00400 D26 3.13425 0.00010 0.00001 0.00002 0.00003 3.13428 D27 -0.00090 0.00001 -0.00000 -0.00000 -0.00001 -0.00091 D28 3.13885 -0.00005 0.00005 0.00005 0.00010 3.13895 D29 0.00507 -0.00012 0.00000 0.00001 0.00001 0.00509 D30 3.13908 -0.00009 0.00004 0.00003 0.00006 3.13914 D31 -3.13422 -0.00004 -0.00006 -0.00005 -0.00011 -3.13433 D32 -0.00022 -0.00001 -0.00003 -0.00003 -0.00006 -0.00028 D33 -0.00061 0.00003 -0.00004 0.00004 -0.00000 -0.00062 D34 -3.14032 -0.00001 -0.00002 0.00000 -0.00002 -3.14034 D35 3.13611 0.00006 0.00001 0.00001 0.00002 3.13613 D36 -0.00360 0.00002 0.00003 -0.00003 0.00000 -0.00360 D37 0.00207 -0.00003 0.00005 -0.00006 -0.00001 0.00206 D38 -3.13937 -0.00006 0.00004 -0.00004 0.00001 -3.13936 D39 -3.14140 0.00001 0.00002 -0.00002 0.00000 -3.14140 D40 0.00034 -0.00002 0.00002 0.00000 0.00003 0.00037 D41 3.13937 0.00002 -0.00003 0.00005 0.00002 3.13939 D42 -0.00236 0.00002 -0.00002 0.00005 0.00002 -0.00234 D43 -0.00039 -0.00002 -0.00001 0.00001 -0.00000 -0.00039 D44 3.14106 -0.00002 -0.00000 0.00001 0.00001 3.14107 D45 0.00039 -0.00008 -0.00003 0.00006 0.00004 0.00042 D46 3.14044 -0.00005 -0.00001 0.00004 0.00002 3.14046 D47 -3.14136 -0.00005 -0.00003 0.00004 0.00001 -3.14135 D48 -0.00131 -0.00003 -0.00001 0.00001 0.00000 -0.00131 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-7.917299D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3916 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4834 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4043 -DE/DX = 0.0 ! ! R6 R(3,4) 1.365 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4422 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3613 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0794 -DE/DX = 0.0 ! ! R10 R(5,6) 1.363 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3595 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0793 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3935 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3931 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4714 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3921 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2309 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2309 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.9294 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.327 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.7434 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4728 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.8712 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.6524 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.1059 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.3825 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.4855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.8189 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.1224 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0583 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.889 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.5008 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7531 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.746 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.3041 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6655 -DE/DX = 0.0 ! ! A19 A(6,7,8) 127.0288 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.6549 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.759 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5855 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.9598 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0174 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.0227 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.6409 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5974 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7616 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9431 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.298 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.7589 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.6918 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.687 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.6213 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.6414 -DE/DX = 0.0002 ! ! D2 D(11,1,2,14) 0.326 -DE/DX = -0.0002 ! ! D3 D(21,1,2,3) -0.2302 -DE/DX = 0.0002 ! ! D4 D(21,1,2,14) -179.5456 -DE/DX = -0.0002 ! ! D5 D(2,1,11,12) -0.1909 -DE/DX = 0.0001 ! ! D6 D(2,1,11,20) -179.9054 -DE/DX = 0.0001 ! ! D7 D(21,1,11,12) 179.6802 -DE/DX = 0.0001 ! ! D8 D(21,1,11,20) -0.0343 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -95.9999 -DE/DX = -0.0011 ! ! D10 D(1,2,3,7) 81.8695 -DE/DX = -0.0006 ! ! D11 D(14,2,3,4) 83.3032 -DE/DX = -0.0007 ! ! D12 D(14,2,3,7) -98.8273 -DE/DX = -0.0002 ! ! D13 D(1,2,14,13) -0.2398 -DE/DX = 0.0002 ! ! D14 D(1,2,14,15) 179.8479 -DE/DX = 0.0002 ! ! D15 D(3,2,14,13) -179.554 -DE/DX = -0.0002 ! ! D16 D(3,2,14,15) 0.5338 -DE/DX = -0.0002 ! ! D17 D(2,3,4,5) 178.6416 -DE/DX = 0.0002 ! ! D18 D(2,3,4,10) -1.1227 -DE/DX = 0.0002 ! ! D19 D(7,3,4,5) 0.3981 -DE/DX = -0.0002 ! ! D20 D(7,3,4,10) -179.3661 -DE/DX = -0.0002 ! ! D21 D(2,3,7,6) -178.6507 -DE/DX = -0.0002 ! ! D22 D(2,3,7,8) 1.7819 -DE/DX = -0.0003 ! ! D23 D(4,3,7,6) -0.4138 -DE/DX = 0.0002 ! ! D24 D(4,3,7,8) -179.9811 -DE/DX = 0.0001 ! ! D25 D(3,4,5,6) -0.229 -DE/DX = 0.0001 ! ! D26 D(10,4,5,6) 179.5795 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.0516 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.8429 -DE/DX = -0.0001 ! ! D29 D(5,6,7,3) 0.2907 -DE/DX = -0.0001 ! ! D30 D(5,6,7,8) 179.856 -DE/DX = -0.0001 ! ! D31 D(9,6,7,3) -179.5778 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.0125 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.0352 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) -179.9272 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.6856 -DE/DX = 0.0001 ! ! D36 D(20,11,12,17) -0.2064 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.1188 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) -179.8724 -DE/DX = -0.0001 ! ! D39 D(17,12,13,14) -179.9892 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.0196 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.8727 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.1353 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.0225 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.9695 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.0221 -DE/DX = -0.0001 ! ! D46 D(12,13,14,15) 179.934 -DE/DX = -0.0001 ! ! D47 D(16,13,14,2) -179.9868 -DE/DX = -0.0001 ! ! D48 D(16,13,14,15) -0.075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03021642 RMS(Int)= 0.01560300 Iteration 2 RMS(Cart)= 0.00151616 RMS(Int)= 0.01558526 Iteration 3 RMS(Cart)= 0.00001506 RMS(Int)= 0.01558526 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01558526 Iteration 1 RMS(Cart)= 0.01817096 RMS(Int)= 0.00897540 Iteration 2 RMS(Cart)= 0.01045349 RMS(Int)= 0.01000997 Iteration 3 RMS(Cart)= 0.00601479 RMS(Int)= 0.01137421 Iteration 4 RMS(Cart)= 0.00346136 RMS(Int)= 0.01233269 Iteration 5 RMS(Cart)= 0.00199214 RMS(Int)= 0.01292833 Iteration 6 RMS(Cart)= 0.00114662 RMS(Int)= 0.01328364 Iteration 7 RMS(Cart)= 0.00065999 RMS(Int)= 0.01349193 Iteration 8 RMS(Cart)= 0.00037990 RMS(Int)= 0.01361301 Iteration 9 RMS(Cart)= 0.00021868 RMS(Int)= 0.01368309 Iteration 10 RMS(Cart)= 0.00012587 RMS(Int)= 0.01372356 Iteration 11 RMS(Cart)= 0.00007246 RMS(Int)= 0.01374689 Iteration 12 RMS(Cart)= 0.00004171 RMS(Int)= 0.01376034 Iteration 13 RMS(Cart)= 0.00002401 RMS(Int)= 0.01376808 Iteration 14 RMS(Cart)= 0.00001382 RMS(Int)= 0.01377254 Iteration 15 RMS(Cart)= 0.00000796 RMS(Int)= 0.01377511 Iteration 16 RMS(Cart)= 0.00000458 RMS(Int)= 0.01377658 Iteration 17 RMS(Cart)= 0.00000264 RMS(Int)= 0.01377743 Iteration 18 RMS(Cart)= 0.00000152 RMS(Int)= 0.01377792 Iteration 19 RMS(Cart)= 0.00000087 RMS(Int)= 0.01377821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819467 -0.758519 1.133416 2 6 0 0.023931 0.320682 1.447782 3 6 0 1.208709 0.120858 2.317780 4 6 0 1.235677 0.117467 3.683669 5 8 0 2.481289 -0.180488 4.144414 6 6 0 3.264005 -0.403451 3.051400 7 6 0 2.540002 -0.257608 1.910055 8 1 0 2.891622 -0.386407 0.895600 9 1 0 4.291918 -0.661660 3.255405 10 1 0 0.483232 0.298236 4.436856 11 6 0 -1.964349 -0.573545 0.364146 12 6 0 -2.274691 0.712220 -0.073460 13 6 0 -1.478360 1.810231 0.243004 14 6 0 -0.335919 1.606637 1.011982 15 1 0 0.292706 2.451484 1.276099 16 1 0 -1.761831 2.795150 -0.107039 17 7 0 -3.484933 0.917694 -0.884883 18 8 0 -3.738641 2.064485 -1.253314 19 8 0 -4.172009 -0.069442 -1.147374 20 1 0 -2.618706 -1.397905 0.108393 21 1 0 -0.569553 -1.751019 1.495881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405283 0.000000 3 C 2.507892 1.483417 0.000000 4 C 3.390393 2.551239 1.366159 0.000000 5 O 4.505022 3.682609 2.246522 1.361107 0.000000 6 C 4.525427 3.687010 2.244402 2.187517 1.362731 7 C 3.484267 2.622734 1.442850 2.233304 2.236460 8 H 3.737273 3.004752 2.260997 3.281672 3.281092 9 H 5.535203 4.737954 3.316270 3.182931 2.073702 10 H 3.704925 3.024240 2.246834 1.079881 2.075315 11 C 1.391670 2.434577 3.790407 4.662285 5.848814 12 C 2.395266 2.784087 4.266359 5.176141 6.419247 13 C 2.797400 2.434568 3.791968 4.697832 5.904472 14 C 2.417132 1.404669 2.509686 3.438816 4.576310 15 H 3.400207 2.154538 2.712191 3.483278 4.465916 16 H 3.880121 3.424821 4.675007 5.524899 6.703234 17 N 3.740044 4.255569 5.737794 6.617869 7.880079 18 O 4.710351 4.949112 6.403645 7.273824 8.535977 19 O 4.112951 4.949034 6.402783 7.253756 8.501866 20 H 2.167197 3.425059 4.673022 5.471309 6.616760 21 H 1.085769 2.155570 2.709550 3.396544 4.334620 6 7 8 9 10 6 C 0.000000 7 C 1.359455 0.000000 8 H 2.187792 1.081363 0.000000 9 H 1.079302 2.245536 2.757765 0.000000 10 H 3.185051 3.305145 4.337000 4.101624 0.000000 11 C 5.880983 4.772718 4.888551 6.892606 4.830903 12 C 6.456519 5.296808 5.369996 7.489275 5.302873 13 C 5.939487 4.816872 4.934354 6.962823 4.870561 14 C 4.599906 3.543003 3.795102 5.620942 3.756685 15 H 4.486755 3.576510 3.866882 5.440865 3.829250 16 H 6.742834 5.647457 5.725576 7.739731 5.649943 17 N 7.923883 6.744840 6.747686 8.950740 6.667156 18 O 8.582443 7.404079 7.388173 9.604701 7.302183 19 O 8.546085 7.377965 7.359966 9.558935 7.279428 20 H 6.652557 5.581983 5.657432 7.629054 5.588783 21 H 4.351063 3.474356 3.768586 5.283609 3.735925 11 12 13 14 15 11 C 0.000000 12 C 1.393199 0.000000 13 C 2.435826 1.392810 0.000000 14 C 2.797261 2.395204 1.392102 0.000000 15 H 3.882881 3.381993 2.148294 1.085677 0.000000 16 H 3.407511 2.145401 1.083028 2.167485 2.500460 17 N 2.469016 1.471500 2.468823 3.740191 4.614425 18 O 3.567000 2.315993 2.722587 4.113357 4.774878 19 O 2.722604 2.316053 3.566800 4.710376 5.671152 20 H 1.083125 2.145704 3.407439 3.880059 4.965647 21 H 2.147726 3.381993 3.883057 3.400382 4.295676 16 17 18 19 20 16 H 0.000000 17 N 2.664388 0.000000 18 O 2.399082 1.230951 0.000000 19 O 3.885503 1.231020 2.180063 0.000000 20 H 4.285131 2.664384 3.885440 2.398857 0.000000 21 H 4.965735 4.614055 5.670914 4.774116 2.499768 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7870309 0.2916465 0.2797918 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.8835362469 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.15D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.012494 -0.012728 0.000895 Rot= 0.999998 0.000717 -0.001139 0.001527 Ang= 0.23 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) = -665.576090285 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001943438 -0.000716828 -0.001893945 2 6 -0.005530488 0.003542984 0.006440425 3 6 0.000894539 -0.009097014 -0.000637379 4 6 -0.000270837 0.003127740 -0.000316085 5 8 -0.000443041 -0.000154964 -0.000260623 6 6 -0.000046122 -0.001332016 -0.000185998 7 6 0.000841225 0.003488254 -0.000572739 8 1 0.000149861 0.000577673 0.000145072 9 1 -0.000004567 0.000015013 -0.000015944 10 1 0.000314017 0.000702559 -0.000267457 11 6 -0.000106793 -0.000066840 0.000088771 12 6 -0.000016161 -0.000045120 -0.000057896 13 6 0.000212954 0.000232822 -0.000099962 14 6 0.001841622 -0.000409059 -0.002212146 15 1 0.000015351 0.000052705 -0.000098621 16 1 -0.000045672 0.000015355 0.000120379 17 7 -0.000147357 -0.000005609 -0.000063609 18 8 0.000027168 -0.000112147 0.000022390 19 8 0.000113585 0.000134537 0.000039295 20 1 0.000062783 0.000034399 0.000072952 21 1 0.000194496 0.000015556 -0.000246880 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097014 RMS 0.001832515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002255093 RMS 0.000582700 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 24 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00661 0.01406 0.01499 0.01692 Eigenvalues --- 0.01793 0.01799 0.01948 0.02129 0.02300 Eigenvalues --- 0.02380 0.02475 0.02728 0.02732 0.05070 Eigenvalues --- 0.05244 0.11023 0.11181 0.12285 0.12671 Eigenvalues --- 0.13326 0.15086 0.15567 0.16066 0.16584 Eigenvalues --- 0.18230 0.21448 0.22298 0.22603 0.23731 Eigenvalues --- 0.25481 0.28712 0.30138 0.33527 0.34151 Eigenvalues --- 0.35018 0.35486 0.35602 0.35827 0.36189 Eigenvalues --- 0.36217 0.36415 0.37257 0.39559 0.40768 Eigenvalues --- 0.42618 0.43852 0.45281 0.47468 0.48462 Eigenvalues --- 0.49767 0.50693 0.52315 0.54029 0.86521 Eigenvalues --- 0.910511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42135860D-03 EMin= 4.05897494D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07872490 RMS(Int)= 0.00348096 Iteration 2 RMS(Cart)= 0.00706551 RMS(Int)= 0.00046226 Iteration 3 RMS(Cart)= 0.00004433 RMS(Int)= 0.00046171 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046171 Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000790 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000856 Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000897 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65560 -0.00044 0.00000 -0.00286 -0.00272 2.65288 R2 2.62988 -0.00001 0.00000 0.00102 0.00102 2.63089 R3 2.05181 -0.00005 0.00000 -0.00022 -0.00022 2.05159 R4 2.80325 0.00027 0.00000 0.00253 0.00253 2.80579 R5 2.65444 -0.00015 0.00000 -0.00064 -0.00049 2.65394 R6 2.58167 -0.00098 0.00000 -0.00339 -0.00309 2.57857 R7 2.72659 -0.00010 0.00000 -0.00227 -0.00199 2.72460 R8 2.57212 -0.00013 0.00000 0.00106 0.00097 2.57309 R9 2.04068 -0.00029 0.00000 -0.00091 -0.00091 2.03977 R10 2.57519 0.00035 0.00000 -0.00067 -0.00103 2.57415 R11 2.56900 -0.00016 0.00000 0.00089 0.00074 2.56974 R12 2.03959 -0.00001 0.00000 -0.00003 -0.00003 2.03956 R13 2.04348 -0.00016 0.00000 -0.00047 -0.00047 2.04301 R14 2.63276 0.00024 0.00000 -0.00052 -0.00067 2.63210 R15 2.04681 -0.00008 0.00000 -0.00022 -0.00022 2.04659 R16 2.63203 0.00024 0.00000 0.00083 0.00069 2.63271 R17 2.78073 0.00001 0.00000 0.00163 0.00163 2.78236 R18 2.63069 -0.00012 0.00000 -0.00022 -0.00021 2.63048 R19 2.04663 -0.00001 0.00000 -0.00008 -0.00008 2.04655 R20 2.05163 0.00003 0.00000 -0.00012 -0.00012 2.05152 R21 2.32616 -0.00012 0.00000 -0.00038 -0.00038 2.32578 R22 2.32629 -0.00018 0.00000 -0.00053 -0.00053 2.32577 A1 2.11217 -0.00029 0.00000 -0.00195 -0.00170 2.11047 A2 2.08194 0.00009 0.00000 -0.00013 -0.00026 2.08168 A3 2.08907 0.00020 0.00000 0.00209 0.00196 2.09103 A4 2.10260 -0.00038 0.00000 0.00335 0.00171 2.10431 A5 2.07134 0.00060 0.00000 0.00513 0.00410 2.07544 A6 2.10585 -0.00007 0.00000 -0.00083 -0.00247 2.10338 A7 2.21738 -0.00079 0.00000 0.00513 0.00262 2.22001 A8 2.22249 0.00023 0.00000 0.00175 -0.00075 2.22174 A9 1.83761 0.00075 0.00000 0.00512 0.00381 1.84142 A10 1.93590 -0.00040 0.00000 -0.00258 -0.00216 1.93375 A11 2.32288 0.00010 0.00000 0.00201 0.00179 2.32467 A12 2.02440 0.00029 0.00000 0.00058 0.00035 2.02475 A13 1.86496 0.00026 0.00000 0.00123 0.00095 1.86591 A14 1.92831 -0.00022 0.00000 0.00033 0.00011 1.92841 A15 2.02035 0.00013 0.00000 0.00003 0.00011 2.02046 A16 2.33445 0.00010 0.00000 -0.00023 -0.00015 2.33431 A17 1.85697 -0.00031 0.00000 -0.00202 -0.00169 1.85528 A18 2.20976 0.00021 0.00000 0.00190 0.00167 2.21143 A19 2.21638 0.00010 0.00000 0.00032 0.00009 2.21647 A20 2.07093 -0.00002 0.00000 -0.00057 -0.00063 2.07030 A21 2.12512 -0.00005 0.00000 0.00050 0.00051 2.12562 A22 2.08709 0.00007 0.00000 0.00017 0.00017 2.08727 A23 2.12801 0.00008 0.00000 0.00175 0.00157 2.12958 A24 2.07748 -0.00004 0.00000 -0.00075 -0.00067 2.07681 A25 2.07767 -0.00004 0.00000 -0.00094 -0.00086 2.07680 A26 2.07079 -0.00015 0.00000 -0.00059 -0.00062 2.07017 A27 2.08730 0.00010 0.00000 -0.00016 -0.00014 2.08716 A28 2.12508 0.00005 0.00000 0.00076 0.00077 2.12585 A29 2.11239 -0.00018 0.00000 -0.00223 -0.00198 2.11041 A30 2.08128 0.00017 0.00000 0.00086 0.00071 2.08199 A31 2.08949 0.00002 0.00000 0.00143 0.00129 2.09078 A32 2.05403 0.00002 0.00000 -0.00019 -0.00019 2.05385 A33 2.05404 -0.00003 0.00000 -0.00011 -0.00011 2.05393 A34 2.17512 0.00001 0.00000 0.00030 0.00030 2.17541 D1 3.09470 0.00098 0.00000 0.05495 0.05512 -3.13336 D2 0.04103 -0.00102 0.00000 -0.04379 -0.04387 -0.00283 D3 -0.04962 0.00104 0.00000 0.05837 0.05850 0.00888 D4 -3.10329 -0.00096 0.00000 -0.04037 -0.04048 3.13941 D5 -0.01863 0.00047 0.00000 0.02095 0.02094 0.00230 D6 3.13333 0.00029 0.00000 0.00975 0.00973 -3.14012 D7 3.12570 0.00040 0.00000 0.01752 0.01754 -3.13994 D8 -0.00551 0.00022 0.00000 0.00632 0.00633 0.00082 D9 -1.46608 -0.00226 0.00000 0.00000 0.00001 -1.46607 D10 1.54385 0.00006 0.00000 0.13843 0.13843 1.68228 D11 1.58584 -0.00019 0.00000 0.10101 0.10092 1.68676 D12 -1.68741 0.00213 0.00000 0.23944 0.23934 -1.44807 D13 -0.03956 0.00099 0.00000 0.04108 0.04113 0.00158 D14 3.10855 0.00084 0.00000 0.03065 0.03070 3.13925 D15 -3.09306 -0.00099 0.00000 -0.05807 -0.05801 3.13211 D16 0.05505 -0.00114 0.00000 -0.06850 -0.06845 -0.01340 D17 3.07370 0.00041 0.00000 0.07296 0.07315 -3.13634 D18 -0.06599 0.00063 0.00000 0.06405 0.06417 -0.00182 D19 0.04052 -0.00149 0.00000 -0.04081 -0.04085 -0.00033 D20 -3.09916 -0.00127 0.00000 -0.04972 -0.04983 3.13419 D21 -3.07389 -0.00020 0.00000 -0.07233 -0.07222 3.13708 D22 0.08000 -0.00072 0.00000 -0.08830 -0.08822 -0.00822 D23 -0.04113 0.00163 0.00000 0.04216 0.04221 0.00108 D24 3.11275 0.00110 0.00000 0.02620 0.02621 3.13896 D25 -0.02432 0.00078 0.00000 0.02380 0.02377 -0.00055 D26 3.11572 0.00060 0.00000 0.03104 0.03106 -3.13640 D27 -0.00363 0.00033 0.00000 0.00492 0.00490 0.00127 D28 -3.13383 -0.00035 0.00000 -0.00448 -0.00446 -3.13829 D29 0.02803 -0.00124 0.00000 -0.02956 -0.02949 -0.00146 D30 -3.12591 -0.00072 0.00000 -0.01350 -0.01342 -3.13934 D31 -3.12776 -0.00039 0.00000 -0.01782 -0.01782 3.13760 D32 0.00148 0.00013 0.00000 -0.00177 -0.00175 -0.00027 D33 -0.00620 0.00015 0.00000 0.00571 0.00569 -0.00051 D34 -3.13926 -0.00003 0.00000 -0.00271 -0.00272 3.14121 D35 3.12525 0.00033 0.00000 0.01666 0.01665 -3.14129 D36 -0.00781 0.00014 0.00000 0.00825 0.00824 0.00043 D37 0.00763 -0.00018 0.00000 -0.00835 -0.00834 -0.00071 D38 -3.12847 -0.00025 0.00000 -0.01049 -0.01045 -3.13892 D39 3.14070 0.00001 0.00000 0.00007 0.00006 3.14076 D40 0.00460 -0.00007 0.00000 -0.00207 -0.00204 0.00255 D41 3.13615 0.00010 0.00000 0.00588 0.00587 -3.14117 D42 -0.00557 0.00008 0.00000 0.00596 0.00595 0.00038 D43 0.00284 -0.00008 0.00000 -0.00230 -0.00229 0.00055 D44 -3.13889 -0.00010 0.00000 -0.00222 -0.00221 -3.14110 D45 0.01574 -0.00042 0.00000 -0.01565 -0.01558 0.00016 D46 -3.13239 -0.00026 0.00000 -0.00517 -0.00510 -3.13749 D47 -3.13147 -0.00034 0.00000 -0.01346 -0.01343 3.13829 D48 0.00358 -0.00019 0.00000 -0.00298 -0.00295 0.00064 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.319466 0.001800 NO RMS Displacement 0.083932 0.001200 NO Predicted change in Energy=-8.120432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889629 -0.777615 1.193215 2 6 0 -0.027823 0.283888 1.511451 3 6 0 1.175808 0.053959 2.349849 4 6 0 1.237829 0.020524 3.712551 5 8 0 2.512497 -0.208534 4.132983 6 6 0 3.283253 -0.324988 3.015881 7 6 0 2.525621 -0.173220 1.896885 8 1 0 2.864188 -0.217353 0.871102 9 1 0 4.331994 -0.513894 3.187112 10 1 0 0.497957 0.142182 4.489012 11 6 0 -2.014923 -0.572222 0.399634 12 6 0 -2.269667 0.711376 -0.077334 13 6 0 -1.435274 1.787637 0.216570 14 6 0 -0.315313 1.564854 1.012618 15 1 0 0.345841 2.390589 1.256748 16 1 0 -1.672222 2.769894 -0.173153 17 7 0 -3.457225 0.937783 -0.917750 18 8 0 -3.658821 2.081071 -1.326402 19 8 0 -4.177819 -0.029642 -1.161797 20 1 0 -2.689854 -1.380521 0.146587 21 1 0 -0.671787 -1.770667 1.574048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403842 0.000000 3 C 2.509053 1.484758 0.000000 4 C 3.392663 2.552661 1.364523 0.000000 5 O 4.532169 3.683496 2.243927 1.361621 0.000000 6 C 4.576017 3.687447 2.242437 2.188262 1.362184 7 C 3.538980 2.622515 1.441798 2.234410 2.236416 8 H 3.809041 3.004166 2.260736 3.282600 3.280798 9 H 5.595581 4.738386 3.314359 3.183637 2.073279 10 H 3.692384 3.026945 2.245726 1.079399 2.075604 11 C 1.392208 2.432617 3.791596 4.680509 5.879430 12 C 2.394973 2.780800 4.265526 5.209898 6.437554 13 C 2.798586 2.432879 3.791342 4.742368 5.908290 14 C 2.418598 1.404407 2.508871 3.476614 4.569256 15 H 3.401167 2.154689 2.709899 3.527580 4.441010 16 H 3.881267 3.423765 4.674732 5.579080 6.702665 17 N 3.740496 4.253163 5.737887 6.657671 7.903261 18 O 4.710517 4.946455 6.402940 7.322164 8.551745 19 O 4.113118 4.946415 6.403122 7.286359 8.533876 20 H 2.167887 3.423378 4.674980 5.486868 6.658031 21 H 1.085653 2.154020 2.710117 3.380561 4.373566 6 7 8 9 10 6 C 0.000000 7 C 1.359849 0.000000 8 H 2.187985 1.081113 0.000000 9 H 1.079288 2.245824 2.757951 0.000000 10 H 3.185316 3.306058 4.337924 4.101856 0.000000 11 C 5.914096 4.797656 4.914665 6.932300 4.852623 12 C 6.440260 5.260689 5.302692 7.465911 5.369846 13 C 5.879101 4.728331 4.788921 6.883498 4.969776 14 C 4.531473 3.445829 3.647672 5.535980 3.843270 15 H 4.370045 3.425542 3.645840 5.296389 3.940305 16 H 6.656198 5.528912 5.531106 7.623992 5.774975 17 N 7.905826 6.704547 6.670427 8.923519 6.746075 18 O 8.534455 7.329306 7.256819 9.537231 7.406560 19 O 8.556157 7.369686 7.331969 9.568930 7.336487 20 H 6.710067 5.632256 5.720600 7.700791 5.597983 21 H 4.450978 3.588799 3.925561 5.405486 3.677540 11 12 13 14 15 11 C 0.000000 12 C 1.392845 0.000000 13 C 2.436892 1.393173 0.000000 14 C 2.798485 2.394978 1.391990 0.000000 15 H 3.884082 3.382368 2.148928 1.085616 0.000000 16 H 3.408118 2.145605 1.082985 2.167805 2.502213 17 N 2.468978 1.472363 2.469255 3.740475 4.615452 18 O 3.566730 2.316459 2.722320 4.112972 4.775540 19 O 2.722238 2.316508 3.567065 4.710568 5.671894 20 H 1.083011 2.145398 3.408240 3.881197 4.966807 21 H 2.149310 3.382429 3.884223 3.401173 4.295613 16 17 18 19 20 16 H 0.000000 17 N 2.664075 0.000000 18 O 2.398132 1.230750 0.000000 19 O 3.884950 1.230742 2.179808 0.000000 20 H 4.285296 2.663870 3.884741 2.398079 0.000000 21 H 4.966919 4.615564 5.671937 4.775801 2.502490 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7911484 0.2917341 0.2794960 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9078750213 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.005486 -0.020362 0.002061 Rot= 0.999992 0.001875 0.001269 0.003192 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.576907884 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527064 -0.000127914 0.000341403 2 6 0.000936969 -0.000189267 0.000346976 3 6 -0.000795102 0.000463319 -0.000592875 4 6 0.000107391 -0.000548641 0.000457147 5 8 -0.000359775 0.000001011 0.000458263 6 6 0.000003227 -0.000021618 -0.000517664 7 6 0.000519121 0.000414758 -0.000012316 8 1 -0.000067755 0.000001551 -0.000006114 9 1 0.000010705 -0.000000854 -0.000028147 10 1 -0.000055410 -0.000011795 -0.000048834 11 6 0.000114016 -0.000152546 0.000201140 12 6 -0.000475213 0.000077551 -0.000404719 13 6 0.000264578 0.000050212 0.000279842 14 6 0.000079181 0.000005925 -0.000488071 15 1 0.000002166 0.000087811 -0.000083779 16 1 0.000035634 0.000022418 0.000017699 17 7 0.000377840 -0.000074124 0.000255932 18 8 -0.000050047 0.000109033 -0.000060689 19 8 -0.000098513 -0.000073910 -0.000044043 20 1 0.000018993 -0.000012733 0.000022375 21 1 -0.000040940 -0.000020186 -0.000093527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936969 RMS 0.000291976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727044 RMS 0.000165838 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 24 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.18D-04 DEPred=-8.12D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 1.8300D+00 1.1284D+00 Trust test= 1.01D+00 RLast= 3.76D-01 DXMaxT set to 1.13D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00663 0.01411 0.01500 0.01687 Eigenvalues --- 0.01792 0.01794 0.01925 0.02128 0.02299 Eigenvalues --- 0.02373 0.02475 0.02727 0.02732 0.05026 Eigenvalues --- 0.05242 0.11018 0.11180 0.12282 0.12650 Eigenvalues --- 0.13332 0.15089 0.15570 0.16065 0.16609 Eigenvalues --- 0.18285 0.21549 0.22299 0.22613 0.23752 Eigenvalues --- 0.25481 0.28719 0.30162 0.33561 0.34158 Eigenvalues --- 0.35030 0.35486 0.35602 0.35828 0.36189 Eigenvalues --- 0.36219 0.36425 0.37265 0.39558 0.40776 Eigenvalues --- 0.42620 0.43864 0.45285 0.47514 0.48465 Eigenvalues --- 0.49782 0.50703 0.52317 0.54044 0.86530 Eigenvalues --- 0.910521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25751363D-05 EMin= 4.05849004D-03 Quartic linear search produced a step of 0.16996. Iteration 1 RMS(Cart)= 0.01754067 RMS(Int)= 0.00014483 Iteration 2 RMS(Cart)= 0.00018328 RMS(Int)= 0.00009837 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009837 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000248 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65288 0.00035 -0.00046 0.00109 0.00065 2.65353 R2 2.63089 -0.00010 0.00017 -0.00035 -0.00018 2.63071 R3 2.05159 -0.00002 -0.00004 -0.00001 -0.00005 2.05154 R4 2.80579 -0.00073 0.00043 -0.00302 -0.00259 2.80320 R5 2.65394 0.00014 -0.00008 0.00073 0.00068 2.65462 R6 2.57857 0.00038 -0.00053 0.00127 0.00081 2.57938 R7 2.72460 0.00018 -0.00034 0.00080 0.00053 2.72513 R8 2.57309 -0.00013 0.00017 -0.00075 -0.00061 2.57248 R9 2.03977 0.00000 -0.00015 0.00020 0.00004 2.03981 R10 2.57415 0.00053 -0.00018 0.00151 0.00125 2.57540 R11 2.56974 -0.00016 0.00013 -0.00051 -0.00042 2.56933 R12 2.03956 0.00001 -0.00000 -0.00001 -0.00001 2.03955 R13 2.04301 -0.00002 -0.00008 0.00003 -0.00005 2.04296 R14 2.63210 0.00020 -0.00011 0.00051 0.00037 2.63246 R15 2.04659 -0.00001 -0.00004 0.00001 -0.00003 2.04657 R16 2.63271 0.00022 0.00012 0.00046 0.00055 2.63326 R17 2.78236 -0.00028 0.00028 -0.00131 -0.00104 2.78133 R18 2.63048 -0.00021 -0.00004 -0.00056 -0.00060 2.62988 R19 2.04655 0.00001 -0.00001 0.00003 0.00002 2.04656 R20 2.05152 0.00005 -0.00002 0.00016 0.00014 2.05166 R21 2.32578 0.00013 -0.00006 0.00024 0.00017 2.32595 R22 2.32577 0.00012 -0.00009 0.00024 0.00015 2.32592 A1 2.11047 -0.00000 -0.00029 0.00046 0.00022 2.11069 A2 2.08168 0.00009 -0.00004 0.00043 0.00036 2.08204 A3 2.09103 -0.00009 0.00033 -0.00089 -0.00058 2.09045 A4 2.10431 0.00008 0.00029 0.00169 0.00165 2.10597 A5 2.07544 -0.00006 0.00070 -0.00111 -0.00062 2.07482 A6 2.10338 -0.00002 -0.00042 -0.00057 -0.00132 2.10206 A7 2.22001 -0.00002 0.00045 0.00058 0.00048 2.22048 A8 2.22174 -0.00001 -0.00013 -0.00004 -0.00072 2.22103 A9 1.84142 0.00004 0.00065 -0.00057 -0.00021 1.84122 A10 1.93375 -0.00000 -0.00037 0.00053 0.00026 1.93400 A11 2.32467 -0.00007 0.00030 -0.00109 -0.00083 2.32384 A12 2.02475 0.00007 0.00006 0.00058 0.00059 2.02534 A13 1.86591 -0.00009 0.00016 -0.00034 -0.00024 1.86567 A14 1.92841 0.00012 0.00002 0.00019 0.00016 1.92858 A15 2.02046 -0.00003 0.00002 -0.00018 -0.00014 2.02032 A16 2.33431 -0.00009 -0.00002 -0.00002 -0.00003 2.33428 A17 1.85528 -0.00006 -0.00029 0.00020 -0.00001 1.85527 A18 2.21143 -0.00004 0.00028 -0.00056 -0.00033 2.21110 A19 2.21647 0.00010 0.00001 0.00036 0.00032 2.21679 A20 2.07030 0.00003 -0.00011 0.00045 0.00033 2.07062 A21 2.12562 -0.00005 0.00009 -0.00049 -0.00040 2.12522 A22 2.08727 0.00001 0.00003 0.00004 0.00007 2.08733 A23 2.12958 -0.00010 0.00027 -0.00090 -0.00067 2.12891 A24 2.07681 0.00006 -0.00011 0.00045 0.00035 2.07716 A25 2.07680 0.00004 -0.00015 0.00045 0.00031 2.07712 A26 2.07017 0.00010 -0.00011 0.00059 0.00048 2.07065 A27 2.08716 -0.00001 -0.00002 0.00009 0.00007 2.08722 A28 2.12585 -0.00010 0.00013 -0.00067 -0.00054 2.12531 A29 2.11041 0.00002 -0.00034 0.00051 0.00022 2.11063 A30 2.08199 0.00009 0.00012 0.00019 0.00028 2.08227 A31 2.09078 -0.00011 0.00022 -0.00070 -0.00051 2.09027 A32 2.05385 0.00002 -0.00003 0.00021 0.00018 2.05403 A33 2.05393 0.00003 -0.00002 0.00008 0.00007 2.05399 A34 2.17541 -0.00006 0.00005 -0.00030 -0.00025 2.17516 D1 -3.13336 -0.00007 0.00937 -0.00148 0.00793 -3.12544 D2 -0.00283 -0.00001 -0.00746 -0.00123 -0.00870 -0.01154 D3 0.00888 -0.00008 0.00994 -0.00098 0.00900 0.01788 D4 3.13941 -0.00001 -0.00688 -0.00073 -0.00763 3.13177 D5 0.00230 0.00001 0.00356 0.00069 0.00425 0.00655 D6 -3.14012 -0.00000 0.00165 0.00032 0.00197 -3.13816 D7 -3.13994 0.00001 0.00298 0.00018 0.00317 -3.13677 D8 0.00082 0.00000 0.00108 -0.00019 0.00089 0.00171 D9 -1.46607 0.00062 0.00000 0.00000 -0.00000 -1.46607 D10 1.68228 0.00055 0.02353 0.00716 0.03068 1.71297 D11 1.68676 0.00055 0.01715 -0.00025 0.01689 1.70365 D12 -1.44807 0.00049 0.04068 0.00692 0.04757 -1.40050 D13 0.00158 0.00001 0.00699 0.00128 0.00828 0.00986 D14 3.13925 0.00001 0.00522 0.00139 0.00661 -3.13733 D15 3.13211 0.00007 -0.00986 0.00155 -0.00829 3.12382 D16 -0.01340 0.00007 -0.01163 0.00165 -0.00996 -0.02337 D17 -3.13634 -0.00007 0.01243 0.00592 0.01840 -3.11794 D18 -0.00182 -0.00002 0.01091 0.01002 0.02095 0.01914 D19 -0.00033 -0.00002 -0.00694 0.00001 -0.00695 -0.00728 D20 3.13419 0.00003 -0.00847 0.00410 -0.00439 3.12980 D21 3.13708 0.00007 -0.01227 -0.00659 -0.01884 3.11824 D22 -0.00822 0.00004 -0.01499 -0.00780 -0.02278 -0.03099 D23 0.00108 0.00001 0.00717 -0.00067 0.00651 0.00759 D24 3.13896 -0.00002 0.00446 -0.00188 0.00257 3.14154 D25 -0.00055 0.00001 0.00404 0.00067 0.00471 0.00416 D26 -3.13640 -0.00002 0.00528 -0.00265 0.00264 -3.13377 D27 0.00127 -0.00001 0.00083 -0.00112 -0.00029 0.00098 D28 -3.13829 0.00000 -0.00076 0.00071 -0.00004 -3.13834 D29 -0.00146 -0.00000 -0.00501 0.00112 -0.00389 -0.00535 D30 -3.13934 0.00003 -0.00228 0.00233 0.00006 -3.13927 D31 3.13760 -0.00001 -0.00303 -0.00117 -0.00420 3.13340 D32 -0.00027 0.00001 -0.00030 0.00005 -0.00025 -0.00051 D33 -0.00051 -0.00002 0.00097 -0.00017 0.00080 0.00029 D34 3.14121 -0.00001 -0.00046 -0.00027 -0.00073 3.14048 D35 -3.14129 -0.00001 0.00283 0.00020 0.00303 -3.13826 D36 0.00043 -0.00000 0.00140 0.00010 0.00150 0.00193 D37 -0.00071 0.00002 -0.00142 0.00021 -0.00121 -0.00191 D38 -3.13892 0.00000 -0.00178 -0.00089 -0.00267 -3.14158 D39 3.14076 0.00001 0.00001 0.00031 0.00032 3.14108 D40 0.00255 -0.00000 -0.00035 -0.00080 -0.00114 0.00141 D41 -3.14117 -0.00000 0.00100 0.00099 0.00198 -3.13918 D42 0.00038 0.00000 0.00101 0.00100 0.00201 0.00239 D43 0.00055 0.00000 -0.00039 0.00089 0.00050 0.00105 D44 -3.14110 0.00001 -0.00038 0.00091 0.00053 -3.14056 D45 0.00016 -0.00001 -0.00265 -0.00078 -0.00342 -0.00326 D46 -3.13749 -0.00001 -0.00087 -0.00089 -0.00174 -3.13923 D47 3.13829 0.00000 -0.00228 0.00036 -0.00193 3.13636 D48 0.00064 0.00000 -0.00050 0.00025 -0.00025 0.00039 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.070243 0.001800 NO RMS Displacement 0.017516 0.001200 NO Predicted change in Energy=-2.428512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903249 -0.782838 1.202724 2 6 0 -0.035472 0.274051 1.521615 3 6 0 1.169684 0.038541 2.353829 4 6 0 1.237687 0.001168 3.716573 5 8 0 2.516995 -0.209663 4.131367 6 6 0 3.286323 -0.304206 3.010411 7 6 0 2.522842 -0.156701 1.895096 8 1 0 2.858565 -0.187024 0.867907 9 1 0 4.338627 -0.476723 3.176979 10 1 0 0.498161 0.106754 4.495743 11 6 0 -2.025425 -0.571935 0.406344 12 6 0 -2.269044 0.711429 -0.077585 13 6 0 -1.425172 1.781833 0.211988 14 6 0 -0.308883 1.553920 1.011181 15 1 0 0.359698 2.375289 1.250088 16 1 0 -1.651558 2.763787 -0.184744 17 7 0 -3.452347 0.943411 -0.921514 18 8 0 -3.642709 2.085917 -1.337944 19 8 0 -4.181527 -0.018828 -1.160925 20 1 0 -2.705312 -1.376477 0.154651 21 1 0 -0.693253 -1.776604 1.586025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404188 0.000000 3 C 2.509335 1.483390 0.000000 4 C 3.393776 2.552105 1.364952 0.000000 5 O 4.539113 3.682372 2.244213 1.361298 0.000000 6 C 4.587956 3.685813 2.242484 2.188339 1.362845 7 C 3.550989 2.621069 1.442078 2.234799 2.236906 8 H 3.823394 3.002561 2.260788 3.282920 3.281365 9 H 5.609693 4.736732 3.314403 3.183610 2.073770 10 H 3.687722 3.026249 2.245750 1.079422 2.075712 11 C 1.392114 2.432990 3.791320 4.683371 5.885628 12 C 2.395291 2.781651 4.264904 5.215100 6.439709 13 C 2.798482 2.433063 3.789437 4.748021 5.904936 14 C 2.418760 1.404764 2.507038 3.481676 4.564139 15 H 3.401624 2.155246 2.708268 3.534242 4.431442 16 H 3.881183 3.423767 4.672336 5.585702 6.696793 17 N 3.740351 4.253465 5.736710 6.663040 7.905329 18 O 4.710562 4.946929 6.401568 7.328888 8.551316 19 O 4.113107 4.946875 6.402519 7.290971 8.539026 20 H 2.167555 3.423577 4.674854 5.489302 6.666949 21 H 1.085628 2.154533 2.711975 3.380568 4.386315 6 7 8 9 10 6 C 0.000000 7 C 1.359628 0.000000 8 H 2.187929 1.081086 0.000000 9 H 1.079282 2.245598 2.757956 0.000000 10 H 3.185741 3.306373 4.338088 4.102288 0.000000 11 C 5.921783 4.803700 4.920829 6.941660 4.853070 12 C 6.436562 5.254263 5.290892 7.460911 5.379440 13 C 5.863524 4.709308 4.759940 6.863936 4.985544 14 C 4.513874 3.424353 3.617200 5.514847 3.858468 15 H 4.340918 3.392079 3.599423 5.261060 3.962284 16 H 6.633571 5.502780 5.491499 7.595024 5.795521 17 N 7.901029 6.696747 6.656389 8.917045 6.756713 18 O 8.522463 7.314090 7.231777 9.521207 7.422654 19 O 8.558637 7.369317 7.328529 9.571838 7.342556 20 H 6.723454 5.643633 5.734131 7.717584 5.595292 21 H 4.475920 3.614260 3.957003 5.435130 3.665100 11 12 13 14 15 11 C 0.000000 12 C 1.393040 0.000000 13 C 2.436863 1.393463 0.000000 14 C 2.798501 2.395294 1.391673 0.000000 15 H 3.884178 3.382517 2.148395 1.085690 0.000000 16 H 3.408255 2.145913 1.082995 2.167207 2.500964 17 N 2.468924 1.471815 2.469255 3.740241 4.614955 18 O 3.566837 2.316178 2.722541 4.112883 4.775030 19 O 2.722321 2.316137 3.567179 4.710515 5.671640 20 H 1.082997 2.145603 3.408368 3.881204 4.966892 21 H 2.148851 3.382458 3.884091 3.401556 4.296484 16 17 18 19 20 16 H 0.000000 17 N 2.664478 0.000000 18 O 2.398763 1.230842 0.000000 19 O 3.885437 1.230823 2.179819 0.000000 20 H 4.285717 2.664221 3.885193 2.398574 0.000000 21 H 4.966802 4.615066 5.671680 4.775308 2.501463 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7904343 0.2919049 0.2794828 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9463853470 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000343 -0.003668 0.000872 Rot= 1.000000 0.000464 0.000125 0.000708 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.576932523 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673776 0.000203043 0.000950739 2 6 0.000933638 -0.000929064 -0.001443219 3 6 -0.000114176 0.002071439 0.000483905 4 6 -0.000170346 -0.001275315 -0.000014392 5 8 -0.000018203 -0.000001583 0.000124981 6 6 -0.000044047 -0.000012149 -0.000094321 7 6 0.000157416 0.000002047 0.000030886 8 1 -0.000042596 -0.000009348 -0.000017274 9 1 0.000006465 0.000017428 -0.000005838 10 1 -0.000007962 -0.000007817 -0.000014102 11 6 0.000016820 -0.000021919 0.000044327 12 6 -0.000150855 0.000019361 -0.000139506 13 6 0.000051901 -0.000006826 0.000069177 14 6 -0.000017148 -0.000041612 -0.000012344 15 1 -0.000015492 0.000024403 -0.000021880 16 1 0.000000176 0.000008752 0.000005419 17 7 0.000163942 -0.000039563 0.000113179 18 8 -0.000004812 0.000067032 -0.000018012 19 8 -0.000058248 -0.000056077 -0.000025515 20 1 -0.000003441 -0.000004563 0.000000350 21 1 -0.000009254 -0.000007668 -0.000016561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071439 RMS 0.000428662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135418 RMS 0.000173284 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 24 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-05 DEPred=-2.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 1.8977D+00 2.3202D-01 Trust test= 1.01D+00 RLast= 7.73D-02 DXMaxT set to 1.13D+00 ITU= 1 1 0 Eigenvalues --- 0.00406 0.00668 0.01412 0.01509 0.01688 Eigenvalues --- 0.01791 0.01796 0.01930 0.02126 0.02300 Eigenvalues --- 0.02375 0.02472 0.02726 0.02732 0.05025 Eigenvalues --- 0.05243 0.11020 0.11180 0.12279 0.12625 Eigenvalues --- 0.13303 0.15060 0.15550 0.16063 0.16619 Eigenvalues --- 0.18278 0.21413 0.22285 0.22605 0.23752 Eigenvalues --- 0.25481 0.28670 0.30128 0.33547 0.34195 Eigenvalues --- 0.35019 0.35486 0.35602 0.35826 0.36186 Eigenvalues --- 0.36221 0.36432 0.37242 0.39558 0.40733 Eigenvalues --- 0.42578 0.43870 0.45311 0.47393 0.48442 Eigenvalues --- 0.49716 0.50702 0.52313 0.54041 0.86499 Eigenvalues --- 0.910521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.46207230D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01494 -0.01494 Iteration 1 RMS(Cart)= 0.00028340 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65353 0.00008 0.00001 0.00016 0.00017 2.65371 R2 2.63071 -0.00001 -0.00000 -0.00004 -0.00004 2.63067 R3 2.05154 -0.00000 -0.00000 0.00000 -0.00000 2.05154 R4 2.80320 -0.00004 -0.00004 -0.00013 -0.00017 2.80303 R5 2.65462 -0.00002 0.00001 -0.00005 -0.00004 2.65458 R6 2.57938 0.00003 0.00001 0.00004 0.00005 2.57943 R7 2.72513 0.00005 0.00001 0.00021 0.00021 2.72535 R8 2.57248 0.00001 -0.00001 -0.00004 -0.00005 2.57243 R9 2.03981 -0.00001 0.00000 0.00000 0.00000 2.03982 R10 2.57540 0.00009 0.00002 0.00023 0.00025 2.57565 R11 2.56933 -0.00004 -0.00001 -0.00013 -0.00013 2.56919 R12 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R13 2.04296 0.00000 -0.00000 0.00001 0.00000 2.04296 R14 2.63246 0.00002 0.00001 0.00005 0.00006 2.63252 R15 2.04657 0.00001 -0.00000 0.00002 0.00002 2.04658 R16 2.63326 0.00004 0.00001 0.00009 0.00009 2.63336 R17 2.78133 -0.00013 -0.00002 -0.00041 -0.00043 2.78090 R18 2.62988 -0.00003 -0.00001 -0.00007 -0.00007 2.62981 R19 2.04656 0.00001 0.00000 0.00001 0.00001 2.04658 R20 2.05166 0.00000 0.00000 0.00002 0.00002 2.05168 R21 2.32595 0.00007 0.00000 0.00009 0.00009 2.32604 R22 2.32592 0.00008 0.00000 0.00010 0.00010 2.32602 A1 2.11069 0.00002 0.00000 0.00013 0.00013 2.11083 A2 2.08204 0.00001 0.00001 0.00007 0.00008 2.08211 A3 2.09045 -0.00003 -0.00001 -0.00020 -0.00021 2.09024 A4 2.10597 -0.00002 0.00002 -0.00007 -0.00004 2.10593 A5 2.07482 -0.00002 -0.00001 -0.00018 -0.00019 2.07463 A6 2.10206 0.00006 -0.00002 0.00026 0.00024 2.10230 A7 2.22048 0.00004 0.00001 0.00018 0.00019 2.22067 A8 2.22103 -0.00002 -0.00001 -0.00007 -0.00009 2.22094 A9 1.84122 -0.00002 -0.00000 -0.00011 -0.00012 1.84110 A10 1.93400 0.00003 0.00000 0.00016 0.00016 1.93416 A11 2.32384 -0.00003 -0.00001 -0.00022 -0.00024 2.32360 A12 2.02534 -0.00000 0.00001 0.00007 0.00008 2.02541 A13 1.86567 -0.00005 -0.00000 -0.00013 -0.00014 1.86554 A14 1.92858 0.00003 0.00000 0.00006 0.00007 1.92865 A15 2.02032 -0.00001 -0.00000 -0.00003 -0.00004 2.02029 A16 2.33428 -0.00002 -0.00000 -0.00003 -0.00003 2.33425 A17 1.85527 -0.00000 -0.00000 0.00002 0.00002 1.85530 A18 2.21110 -0.00004 -0.00000 -0.00033 -0.00034 2.21076 A19 2.21679 0.00005 0.00000 0.00031 0.00031 2.21710 A20 2.07062 -0.00000 0.00000 0.00003 0.00004 2.07066 A21 2.12522 0.00000 -0.00001 -0.00004 -0.00005 2.12518 A22 2.08733 0.00000 0.00000 0.00001 0.00001 2.08734 A23 2.12891 -0.00003 -0.00001 -0.00020 -0.00021 2.12870 A24 2.07716 0.00003 0.00001 0.00014 0.00014 2.07730 A25 2.07712 0.00000 0.00000 0.00006 0.00006 2.07718 A26 2.07065 0.00004 0.00001 0.00016 0.00017 2.07082 A27 2.08722 -0.00001 0.00000 -0.00005 -0.00005 2.08717 A28 2.12531 -0.00003 -0.00001 -0.00011 -0.00012 2.12519 A29 2.11063 0.00000 0.00000 0.00005 0.00006 2.11068 A30 2.08227 0.00004 0.00000 0.00018 0.00019 2.08246 A31 2.09027 -0.00004 -0.00001 -0.00023 -0.00024 2.09003 A32 2.05403 -0.00003 0.00000 -0.00004 -0.00004 2.05399 A33 2.05399 0.00003 0.00000 0.00009 0.00009 2.05408 A34 2.17516 -0.00001 -0.00000 -0.00004 -0.00005 2.17512 D1 -3.12544 -0.00023 0.00012 -0.00041 -0.00029 -3.12573 D2 -0.01154 0.00019 -0.00013 0.00005 -0.00008 -0.01161 D3 0.01788 -0.00026 0.00013 -0.00056 -0.00043 0.01745 D4 3.13177 0.00016 -0.00011 -0.00010 -0.00022 3.13156 D5 0.00655 -0.00008 0.00006 0.00004 0.00011 0.00666 D6 -3.13816 -0.00006 0.00003 -0.00008 -0.00005 -3.13820 D7 -3.13677 -0.00005 0.00005 0.00020 0.00025 -3.13652 D8 0.00171 -0.00003 0.00001 0.00008 0.00009 0.00180 D9 -1.46607 0.00114 -0.00000 0.00000 -0.00000 -1.46607 D10 1.71297 0.00063 0.00046 0.00027 0.00073 1.71370 D11 1.70365 0.00071 0.00025 -0.00046 -0.00021 1.70344 D12 -1.40050 0.00020 0.00071 -0.00019 0.00052 -1.39998 D13 0.00986 -0.00019 0.00012 0.00005 0.00018 0.01004 D14 -3.13733 -0.00017 0.00010 -0.00005 0.00005 -3.13728 D15 3.12382 0.00023 -0.00012 0.00051 0.00038 3.12421 D16 -0.02337 0.00025 -0.00015 0.00040 0.00025 -0.02311 D17 -3.11794 -0.00023 0.00027 0.00023 0.00050 -3.11744 D18 0.01914 -0.00024 0.00031 0.00041 0.00072 0.01986 D19 -0.00728 0.00018 -0.00010 0.00000 -0.00010 -0.00738 D20 3.12980 0.00017 -0.00007 0.00018 0.00012 3.12992 D21 3.11824 0.00023 -0.00028 -0.00022 -0.00050 3.11774 D22 -0.03099 0.00026 -0.00034 -0.00039 -0.00073 -0.03172 D23 0.00759 -0.00019 0.00010 0.00000 0.00010 0.00769 D24 3.14154 -0.00016 0.00004 -0.00017 -0.00013 3.14141 D25 0.00416 -0.00011 0.00007 -0.00000 0.00007 0.00423 D26 -3.13377 -0.00010 0.00004 -0.00015 -0.00011 -3.13387 D27 0.00098 -0.00002 -0.00000 0.00000 -0.00000 0.00098 D28 -3.13834 0.00005 -0.00000 -0.00023 -0.00023 -3.13856 D29 -0.00535 0.00013 -0.00006 -0.00000 -0.00006 -0.00541 D30 -3.13927 0.00010 0.00000 0.00017 0.00017 -3.13910 D31 3.13340 0.00005 -0.00006 0.00029 0.00022 3.13363 D32 -0.00051 0.00002 -0.00000 0.00046 0.00046 -0.00006 D33 0.00029 -0.00004 0.00001 -0.00025 -0.00024 0.00005 D34 3.14048 0.00000 -0.00001 -0.00009 -0.00010 3.14038 D35 -3.13826 -0.00006 0.00005 -0.00014 -0.00009 -3.13835 D36 0.00193 -0.00002 0.00002 0.00003 0.00005 0.00198 D37 -0.00191 0.00004 -0.00002 0.00036 0.00034 -0.00158 D38 -3.14158 0.00006 -0.00004 0.00024 0.00020 -3.14138 D39 3.14108 0.00000 0.00000 0.00019 0.00019 3.14127 D40 0.00141 0.00002 -0.00002 0.00007 0.00006 0.00147 D41 -3.13918 -0.00002 0.00003 -0.00028 -0.00025 -3.13943 D42 0.00239 -0.00002 0.00003 -0.00030 -0.00027 0.00212 D43 0.00105 0.00002 0.00001 -0.00012 -0.00011 0.00094 D44 -3.14056 0.00002 0.00001 -0.00014 -0.00013 -3.14069 D45 -0.00326 0.00007 -0.00005 -0.00025 -0.00030 -0.00357 D46 -3.13923 0.00005 -0.00003 -0.00015 -0.00017 -3.13941 D47 3.13636 0.00005 -0.00003 -0.00013 -0.00016 3.13620 D48 0.00039 0.00003 -0.00000 -0.00003 -0.00003 0.00036 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.692865D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(1,11) 1.3921 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4834 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4048 -DE/DX = 0.0 ! ! R6 R(3,4) 1.365 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4421 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3613 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0794 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3628 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.3596 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0793 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.393 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3935 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4718 -DE/DX = -0.0001 ! ! R18 R(13,14) 1.3917 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2308 -DE/DX = 0.0001 ! ! R22 R(17,19) 1.2308 -DE/DX = 0.0001 ! ! A1 A(2,1,11) 120.9339 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.2919 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.7742 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6631 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.8783 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.4394 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 127.2243 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.2554 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.4939 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.8101 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.1461 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0434 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8953 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4995 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7561 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.7443 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.2993 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6866 -DE/DX = 0.0 ! ! A19 A(6,7,8) 127.0125 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.6379 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7664 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5955 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.9774 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0125 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.0101 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.6394 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5891 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7715 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9301 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.3054 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.7638 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.6872 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.6851 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.6278 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -179.0743 -DE/DX = -0.0002 ! ! D2 D(11,1,2,14) -0.6611 -DE/DX = 0.0002 ! ! D3 D(21,1,2,3) 1.0242 -DE/DX = -0.0003 ! ! D4 D(21,1,2,14) 179.4373 -DE/DX = 0.0002 ! ! D5 D(2,1,11,12) 0.3753 -DE/DX = -0.0001 ! ! D6 D(2,1,11,20) -179.8032 -DE/DX = -0.0001 ! ! D7 D(21,1,11,12) -179.7236 -DE/DX = -0.0001 ! ! D8 D(21,1,11,20) 0.0979 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -83.9998 -DE/DX = 0.0011 ! ! D10 D(1,2,3,7) 98.1457 -DE/DX = 0.0006 ! ! D11 D(14,2,3,4) 97.6118 -DE/DX = 0.0007 ! ! D12 D(14,2,3,7) -80.2426 -DE/DX = 0.0002 ! ! D13 D(1,2,14,13) 0.565 -DE/DX = -0.0002 ! ! D14 D(1,2,14,15) -179.7557 -DE/DX = -0.0002 ! ! D15 D(3,2,14,13) 178.9818 -DE/DX = 0.0002 ! ! D16 D(3,2,14,15) -1.3388 -DE/DX = 0.0003 ! ! D17 D(2,3,4,5) -178.6451 -DE/DX = -0.0002 ! ! D18 D(2,3,4,10) 1.0964 -DE/DX = -0.0002 ! ! D19 D(7,3,4,5) -0.4171 -DE/DX = 0.0002 ! ! D20 D(7,3,4,10) 179.3244 -DE/DX = 0.0002 ! ! D21 D(2,3,7,6) 178.662 -DE/DX = 0.0002 ! ! D22 D(2,3,7,8) -1.7759 -DE/DX = 0.0003 ! ! D23 D(4,3,7,6) 0.4347 -DE/DX = -0.0002 ! ! D24 D(4,3,7,8) 179.9969 -DE/DX = -0.0002 ! ! D25 D(3,4,5,6) 0.2385 -DE/DX = -0.0001 ! ! D26 D(10,4,5,6) -179.5515 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.0562 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.8134 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) -0.3067 -DE/DX = 0.0001 ! ! D30 D(5,6,7,8) -179.867 -DE/DX = 0.0001 ! ! D31 D(9,6,7,3) 179.5308 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.0295 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.0165 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) 179.9361 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.809 -DE/DX = -0.0001 ! ! D36 D(20,11,12,17) 0.1106 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -0.1097 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) -179.9994 -DE/DX = 0.0001 ! ! D39 D(17,12,13,14) 179.9707 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.081 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) -179.8619 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.137 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.0602 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.941 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.1869 -DE/DX = 0.0001 ! ! D46 D(12,13,14,15) -179.8648 -DE/DX = 0.0001 ! ! D47 D(16,13,14,2) 179.7002 -DE/DX = 0.0001 ! ! D48 D(16,13,14,15) 0.0223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03001030 RMS(Int)= 0.01560315 Iteration 2 RMS(Cart)= 0.00149329 RMS(Int)= 0.01558586 Iteration 3 RMS(Cart)= 0.00001570 RMS(Int)= 0.01558586 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.01558586 Iteration 1 RMS(Cart)= 0.01803095 RMS(Int)= 0.00897758 Iteration 2 RMS(Cart)= 0.01036818 RMS(Int)= 0.01001292 Iteration 3 RMS(Cart)= 0.00596531 RMS(Int)= 0.01137784 Iteration 4 RMS(Cart)= 0.00343342 RMS(Int)= 0.01233705 Iteration 5 RMS(Cart)= 0.00197661 RMS(Int)= 0.01293336 Iteration 6 RMS(Cart)= 0.00113808 RMS(Int)= 0.01328921 Iteration 7 RMS(Cart)= 0.00065533 RMS(Int)= 0.01349791 Iteration 8 RMS(Cart)= 0.00037737 RMS(Int)= 0.01361929 Iteration 9 RMS(Cart)= 0.00021732 RMS(Int)= 0.01368957 Iteration 10 RMS(Cart)= 0.00012515 RMS(Int)= 0.01373017 Iteration 11 RMS(Cart)= 0.00007207 RMS(Int)= 0.01375359 Iteration 12 RMS(Cart)= 0.00004150 RMS(Int)= 0.01376709 Iteration 13 RMS(Cart)= 0.00002390 RMS(Int)= 0.01377487 Iteration 14 RMS(Cart)= 0.00001376 RMS(Int)= 0.01377935 Iteration 15 RMS(Cart)= 0.00000793 RMS(Int)= 0.01378193 Iteration 16 RMS(Cart)= 0.00000456 RMS(Int)= 0.01378342 Iteration 17 RMS(Cart)= 0.00000263 RMS(Int)= 0.01378428 Iteration 18 RMS(Cart)= 0.00000151 RMS(Int)= 0.01378477 Iteration 19 RMS(Cart)= 0.00000087 RMS(Int)= 0.01378505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908606 -0.760631 1.230228 2 6 0 -0.003609 0.284638 1.477657 3 6 0 1.186612 0.067324 2.335817 4 6 0 1.208753 -0.095346 3.691505 5 8 0 2.480210 -0.297538 4.133790 6 6 0 3.288136 -0.284457 3.035673 7 6 0 2.556116 -0.080687 1.908128 8 1 0 2.923265 -0.040169 0.891831 9 1 0 4.338387 -0.446548 3.224364 10 1 0 0.438861 -0.088826 4.448723 11 6 0 -2.043166 -0.556001 0.449939 12 6 0 -2.271934 0.713660 -0.075619 13 6 0 -1.404602 1.777971 0.162919 14 6 0 -0.276155 1.556374 0.946625 15 1 0 0.405399 2.375881 1.153369 16 1 0 -1.625241 2.751853 -0.256393 17 7 0 -3.468642 0.939357 -0.901796 18 8 0 -3.647189 2.070756 -1.352657 19 8 0 -4.220253 -0.016557 -1.093157 20 1 0 -2.746417 -1.354119 0.245978 21 1 0 -0.715295 -1.741833 1.652888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404574 0.000000 3 C 2.509537 1.483338 0.000000 4 C 3.314166 2.552515 1.365592 0.000000 5 O 4.486558 3.682842 2.244822 1.361286 0.000000 6 C 4.593366 3.686037 2.242755 2.188542 1.363370 7 C 3.595298 2.621251 1.442347 2.235181 2.237489 8 H 3.913670 3.002547 2.261110 3.283409 3.282200 9 H 5.621936 4.736935 3.314705 3.183736 2.074146 10 H 3.553266 3.026960 2.246750 1.079886 2.076017 11 C 1.392104 2.433654 3.791641 4.614644 5.839392 12 C 2.395294 2.782449 4.265479 5.192388 6.428414 13 C 2.798153 2.433385 3.789748 4.773873 5.930204 14 C 2.418458 1.404845 2.507352 3.530934 4.603537 15 H 3.401503 2.155400 2.708858 3.632420 4.509425 16 H 3.880870 3.423999 4.672555 5.632403 6.739972 17 N 3.740224 4.254046 5.737070 6.636795 7.891507 18 O 4.710402 4.947380 6.401892 7.329102 8.558910 19 O 4.113243 4.947715 6.403053 7.236940 8.502713 20 H 2.167609 3.424260 4.675109 5.394399 6.599173 21 H 1.085710 2.154945 2.712322 3.250975 4.295592 6 7 8 9 10 6 C 0.000000 7 C 1.359681 0.000000 8 H 2.188348 1.081342 0.000000 9 H 1.079308 2.245623 2.758337 0.000000 10 H 3.186432 3.307182 4.338907 4.102844 0.000000 11 C 5.931488 4.848261 5.012663 6.959428 4.729587 12 C 6.449089 5.279801 5.338006 7.478791 5.334985 13 C 5.876063 4.710377 4.750514 6.877707 5.025077 14 C 4.522936 3.409723 3.576065 5.522118 3.934796 15 H 4.350935 3.351114 3.499336 5.265313 4.115247 16 H 6.648169 5.494741 5.459186 7.609881 5.870953 17 N 7.915519 6.725613 6.710667 8.938436 6.704759 18 O 8.538337 7.330922 7.257038 9.542293 7.417251 19 O 8.572917 7.411545 7.414215 9.595634 7.240511 20 H 6.733677 5.700985 5.855672 7.738794 5.423102 21 H 4.479230 3.677864 4.088275 5.448578 3.446912 11 12 13 14 15 11 C 0.000000 12 C 1.393048 0.000000 13 C 2.436713 1.393529 0.000000 14 C 2.798420 2.395471 1.391651 0.000000 15 H 3.884098 3.382529 2.148160 1.085749 0.000000 16 H 3.408146 2.145955 1.083028 2.167131 2.500457 17 N 2.468858 1.471604 2.469241 3.740233 4.614705 18 O 3.566804 2.316002 2.722478 4.112804 4.774593 19 O 2.722471 2.316149 3.567344 4.710704 5.671622 20 H 1.083123 2.145756 3.408424 3.881247 4.966911 21 H 2.148611 3.382352 3.883835 3.401444 4.296631 16 17 18 19 20 16 H 0.000000 17 N 2.664548 0.000000 18 O 2.398741 1.230943 0.000000 19 O 3.885660 1.230979 2.180051 0.000000 20 H 4.285840 2.664400 3.885460 2.398863 0.000000 21 H 4.966545 4.614771 5.671432 4.775151 2.501035 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7891965 0.2925613 0.2788426 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 794.9369432869 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.012273 -0.013364 -0.000310 Rot= 0.999998 0.000809 -0.001236 0.001557 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.577201153 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265037 -0.000351064 -0.000282779 2 6 -0.002268126 0.001787619 0.004865700 3 6 -0.000148366 -0.004908895 -0.002215938 4 6 -0.000234950 0.000530168 0.000145711 5 8 -0.000183748 -0.000193180 -0.000376823 6 6 -0.000179864 -0.001264236 -0.000289326 7 6 0.000640982 0.003409770 0.000644249 8 1 0.000029962 0.000565541 0.000227909 9 1 -0.000020597 0.000036055 0.000033515 10 1 0.000282504 0.000749911 -0.000176615 11 6 0.000013963 0.000076928 0.000191977 12 6 -0.000183507 -0.000014447 -0.000162480 13 6 0.000276094 0.000038572 0.000008269 14 6 0.001344158 -0.000521193 -0.002389942 15 1 0.000025934 0.000016010 -0.000135903 16 1 -0.000055444 0.000007896 0.000102813 17 7 0.000105611 -0.000050395 0.000076247 18 8 -0.000022879 -0.000031026 -0.000011629 19 8 0.000035200 0.000069445 -0.000001848 20 1 0.000053215 0.000059892 0.000045698 21 1 0.000224822 -0.000013369 -0.000298802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908895 RMS 0.001163495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002413903 RMS 0.000445126 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 25 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00671 0.01412 0.01510 0.01689 Eigenvalues --- 0.01791 0.01796 0.01928 0.02126 0.02300 Eigenvalues --- 0.02375 0.02472 0.02726 0.02732 0.05025 Eigenvalues --- 0.05242 0.11024 0.11180 0.12283 0.12680 Eigenvalues --- 0.13302 0.15060 0.15553 0.16065 0.16618 Eigenvalues --- 0.18291 0.21395 0.22287 0.22603 0.23751 Eigenvalues --- 0.25481 0.28668 0.30125 0.33550 0.34193 Eigenvalues --- 0.35019 0.35486 0.35602 0.35826 0.36186 Eigenvalues --- 0.36221 0.36431 0.37242 0.39556 0.40739 Eigenvalues --- 0.42577 0.43867 0.45307 0.47391 0.48443 Eigenvalues --- 0.49716 0.50699 0.52313 0.54041 0.86499 Eigenvalues --- 0.910521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33048562D-03 EMin= 4.06011553D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07308750 RMS(Int)= 0.00292498 Iteration 2 RMS(Cart)= 0.00561869 RMS(Int)= 0.00042693 Iteration 3 RMS(Cart)= 0.00003203 RMS(Int)= 0.00042664 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042664 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65426 -0.00012 0.00000 -0.00028 -0.00017 2.65409 R2 2.63070 -0.00009 0.00000 0.00011 0.00011 2.63081 R3 2.05170 -0.00006 0.00000 -0.00023 -0.00023 2.05146 R4 2.80310 -0.00085 0.00000 -0.00437 -0.00437 2.79873 R5 2.65477 0.00015 0.00000 0.00060 0.00072 2.65549 R6 2.58059 -0.00036 0.00000 -0.00050 -0.00022 2.58038 R7 2.72564 0.00000 0.00000 0.00018 0.00045 2.72609 R8 2.57246 -0.00019 0.00000 -0.00043 -0.00052 2.57194 R9 2.04069 -0.00032 0.00000 -0.00088 -0.00088 2.03981 R10 2.57640 -0.00012 0.00000 0.00043 0.00008 2.57648 R11 2.56942 -0.00029 0.00000 -0.00090 -0.00103 2.56840 R12 2.03960 -0.00002 0.00000 -0.00007 -0.00007 2.03953 R13 2.04344 -0.00018 0.00000 -0.00050 -0.00050 2.04295 R14 2.63248 0.00007 0.00000 -0.00025 -0.00037 2.63211 R15 2.04681 -0.00009 0.00000 -0.00016 -0.00016 2.04665 R16 2.63339 0.00007 0.00000 0.00124 0.00113 2.63452 R17 2.78093 -0.00013 0.00000 -0.00233 -0.00233 2.77860 R18 2.62984 -0.00021 0.00000 -0.00138 -0.00138 2.62846 R19 2.04663 -0.00002 0.00000 -0.00002 -0.00002 2.04661 R20 2.05177 0.00000 0.00000 0.00011 0.00011 2.05188 R21 2.32614 -0.00002 0.00000 0.00039 0.00039 2.32653 R22 2.32621 -0.00008 0.00000 0.00031 0.00031 2.32652 A1 2.11118 -0.00014 0.00000 -0.00021 -0.00002 2.11116 A2 2.08203 0.00001 0.00000 0.00019 0.00009 2.08212 A3 2.08996 0.00013 0.00000 0.00003 -0.00007 2.08990 A4 2.10585 -0.00026 0.00000 0.00312 0.00167 2.10752 A5 2.07383 0.00014 0.00000 0.00110 0.00013 2.07396 A6 2.10247 0.00016 0.00000 -0.00022 -0.00166 2.10081 A7 2.22031 -0.00059 0.00000 0.00316 0.00080 2.22111 A8 2.22101 0.00059 0.00000 0.00102 -0.00133 2.21968 A9 1.84082 0.00005 0.00000 0.00082 -0.00044 1.84038 A10 1.93412 -0.00007 0.00000 0.00018 0.00056 1.93468 A11 2.32381 -0.00002 0.00000 -0.00064 -0.00084 2.32296 A12 2.02524 0.00009 0.00000 0.00043 0.00023 2.02548 A13 1.86542 0.00015 0.00000 -0.00007 -0.00033 1.86508 A14 1.92872 -0.00012 0.00000 0.00052 0.00030 1.92902 A15 2.02016 0.00003 0.00000 -0.00036 -0.00029 2.01987 A16 2.33418 0.00010 0.00000 0.00004 0.00011 2.33429 A17 1.85529 0.00004 0.00000 -0.00012 0.00018 1.85546 A18 2.21083 -0.00000 0.00000 -0.00143 -0.00164 2.20919 A19 2.21706 -0.00003 0.00000 0.00151 0.00130 2.21836 A20 2.07063 0.00008 0.00000 0.00046 0.00039 2.07102 A21 2.12515 -0.00006 0.00000 -0.00027 -0.00027 2.12489 A22 2.08740 -0.00002 0.00000 -0.00017 -0.00017 2.08724 A23 2.12859 -0.00001 0.00000 -0.00078 -0.00095 2.12764 A24 2.07731 0.00001 0.00000 0.00072 0.00078 2.07810 A25 2.07727 0.00001 0.00000 0.00010 0.00017 2.07744 A26 2.07084 -0.00003 0.00000 0.00105 0.00101 2.07185 A27 2.08715 0.00002 0.00000 -0.00062 -0.00060 2.08655 A28 2.12517 0.00001 0.00000 -0.00040 -0.00039 2.12478 A29 2.11102 -0.00003 0.00000 -0.00065 -0.00046 2.11056 A30 2.08232 0.00009 0.00000 0.00143 0.00131 2.08363 A31 2.08984 -0.00005 0.00000 -0.00078 -0.00090 2.08894 A32 2.05392 0.00004 0.00000 -0.00013 -0.00013 2.05379 A33 2.05409 0.00000 0.00000 0.00052 0.00052 2.05461 A34 2.17517 -0.00004 0.00000 -0.00039 -0.00039 2.17479 D1 3.11674 0.00052 0.00000 0.04880 0.04887 -3.11757 D2 0.02376 -0.00066 0.00000 -0.04515 -0.04516 -0.02140 D3 -0.02824 0.00052 0.00000 0.05052 0.05057 0.02234 D4 -3.12122 -0.00067 0.00000 -0.04344 -0.04346 3.11851 D5 -0.00865 0.00031 0.00000 0.02171 0.02172 0.01307 D6 3.13511 0.00017 0.00000 0.00943 0.00942 -3.13865 D7 3.13635 0.00032 0.00000 0.01999 0.02001 -3.12683 D8 -0.00308 0.00018 0.00000 0.00770 0.00772 0.00463 D9 -1.25664 -0.00008 0.00000 0.00000 0.00001 -1.25663 D10 1.82851 0.00121 0.00000 0.13475 0.13474 1.96325 D11 1.83554 0.00113 0.00000 0.09554 0.09554 1.93108 D12 -1.36249 0.00241 0.00000 0.23029 0.23027 -1.13222 D13 -0.02532 0.00063 0.00000 0.04302 0.04300 0.01768 D14 3.11553 0.00054 0.00000 0.03284 0.03281 -3.13484 D15 -3.11840 -0.00054 0.00000 -0.05085 -0.05075 3.11403 D16 0.02245 -0.00063 0.00000 -0.06102 -0.06095 -0.03850 D17 3.12122 -0.00005 0.00000 0.07017 0.07023 -3.09173 D18 -0.02677 0.00014 0.00000 0.06358 0.06362 0.03685 D19 0.02623 -0.00113 0.00000 -0.04109 -0.04107 -0.01484 D20 -3.12175 -0.00094 0.00000 -0.04767 -0.04769 3.11375 D21 -3.12123 0.00022 0.00000 -0.06899 -0.06888 3.09308 D22 0.01732 -0.00023 0.00000 -0.08464 -0.08453 -0.06722 D23 -0.02626 0.00126 0.00000 0.04240 0.04237 0.01611 D24 3.11228 0.00081 0.00000 0.02675 0.02672 3.13900 D25 -0.01608 0.00055 0.00000 0.02393 0.02393 0.00785 D26 3.13070 0.00040 0.00000 0.02928 0.02931 -3.12318 D27 -0.00173 0.00030 0.00000 0.00482 0.00482 0.00308 D28 -3.12818 -0.00024 0.00000 -0.00667 -0.00665 -3.13483 D29 0.01750 -0.00098 0.00000 -0.02952 -0.02949 -0.01199 D30 -3.12103 -0.00053 0.00000 -0.01379 -0.01373 -3.13475 D31 3.14021 -0.00030 0.00000 -0.01519 -0.01520 3.12502 D32 0.00168 0.00015 0.00000 0.00054 0.00057 0.00225 D33 -0.00551 0.00008 0.00000 0.00479 0.00478 -0.00074 D34 3.14147 -0.00004 0.00000 -0.00352 -0.00353 3.13794 D35 3.13396 0.00022 0.00000 0.01680 0.01680 -3.13243 D36 -0.00224 0.00010 0.00000 0.00849 0.00849 0.00625 D37 0.00400 -0.00011 0.00000 -0.00686 -0.00686 -0.00286 D38 -3.13052 -0.00014 0.00000 -0.01069 -0.01067 -3.14120 D39 3.14020 0.00001 0.00000 0.00145 0.00144 -3.14155 D40 0.00568 -0.00002 0.00000 -0.00238 -0.00237 0.00331 D41 3.14052 0.00006 0.00000 0.00491 0.00491 -3.13775 D42 -0.00111 0.00006 0.00000 0.00502 0.00502 0.00392 D43 0.00416 -0.00005 0.00000 -0.00315 -0.00315 0.00102 D44 -3.13746 -0.00006 0.00000 -0.00304 -0.00304 -3.14051 D45 0.01171 -0.00025 0.00000 -0.01752 -0.01750 -0.00578 D46 -3.12914 -0.00017 0.00000 -0.00730 -0.00727 -3.13641 D47 -3.13712 -0.00022 0.00000 -0.01361 -0.01360 3.13247 D48 0.00522 -0.00014 0.00000 -0.00339 -0.00337 0.00184 Item Value Threshold Converged? Maximum Force 0.002428 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.314618 0.001800 NO RMS Displacement 0.076760 0.001200 NO Predicted change in Energy=-7.539415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967634 -0.771947 1.279307 2 6 0 -0.042310 0.254742 1.528834 3 6 0 1.163905 0.003805 2.350724 4 6 0 1.218390 -0.190091 3.701265 5 8 0 2.506155 -0.329697 4.119023 6 6 0 3.295433 -0.212861 3.013452 7 6 0 2.536402 0.001337 1.906544 8 1 0 2.885054 0.126319 0.890889 9 1 0 4.356937 -0.308659 3.183329 10 1 0 0.462454 -0.240796 4.470122 11 6 0 -2.088167 -0.548483 0.483954 12 6 0 -2.268738 0.713877 -0.076295 13 6 0 -1.362969 1.751700 0.138400 14 6 0 -0.250946 1.513047 0.939096 15 1 0 0.462175 2.311423 1.120837 16 1 0 -1.541092 2.718619 -0.315769 17 7 0 -3.446718 0.958390 -0.921613 18 8 0 -3.578835 2.082050 -1.407061 19 8 0 -4.231380 0.025515 -1.094123 20 1 0 -2.811125 -1.330077 0.285427 21 1 0 -0.802361 -1.753112 1.713471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404485 0.000000 3 C 2.508622 1.481023 0.000000 4 C 3.314081 2.550823 1.365476 0.000000 5 O 4.508523 3.680397 2.244936 1.361011 0.000000 6 C 4.636116 3.682835 2.242669 2.188085 1.363415 7 C 3.642754 2.618517 1.442584 2.234910 2.237312 8 H 3.975041 2.998821 2.260195 3.282697 3.282128 9 H 5.673711 4.733725 3.314562 3.183205 2.073972 10 H 3.536746 3.025148 2.245821 1.079422 2.075545 11 C 1.392163 2.433613 3.790227 4.627402 5.862541 12 C 2.395455 2.782845 4.263527 5.219883 6.441222 13 C 2.797633 2.432762 3.786107 4.809155 5.928549 14 C 2.418798 1.405223 2.504458 3.562191 4.594480 15 H 3.402445 2.156595 2.707425 3.672607 4.488038 16 H 3.880358 3.423390 4.668770 5.675553 6.733485 17 N 3.739516 4.253212 5.733871 6.667327 7.905940 18 O 4.709591 4.946266 6.397940 7.366884 8.566285 19 O 4.113533 4.947803 6.401292 7.262384 8.526279 20 H 2.167434 3.424040 4.673924 5.404120 6.631040 21 H 1.085586 2.154819 2.712756 3.236941 4.331173 6 7 8 9 10 6 C 0.000000 7 C 1.359138 0.000000 8 H 2.188316 1.081080 0.000000 9 H 1.079272 2.245135 2.758792 0.000000 10 H 3.185662 3.306331 4.337589 4.102127 0.000000 11 C 5.957696 4.869568 5.035264 6.991674 4.742349 12 C 6.431592 5.246783 5.276575 7.454549 5.388944 13 C 5.816024 4.625494 4.610184 6.799559 5.105490 14 C 4.456290 3.315197 3.429262 5.439466 4.006626 15 H 4.240442 3.202537 3.270764 5.127170 4.210882 16 H 6.562717 5.380358 5.269422 7.496323 5.973030 17 N 7.893869 6.686714 6.638437 8.908031 6.766867 18 O 8.489000 7.259853 7.133535 9.474369 7.501261 19 O 8.577989 7.403205 7.388779 9.600389 7.284492 20 H 6.780881 5.744278 5.910511 7.798863 5.423517 21 H 4.566644 3.776599 4.219707 5.555653 3.389097 11 12 13 14 15 11 C 0.000000 12 C 1.392853 0.000000 13 C 2.436423 1.394126 0.000000 14 C 2.798650 2.396075 1.390922 0.000000 15 H 3.884446 3.382775 2.147004 1.085806 0.000000 16 H 3.407756 2.146114 1.083019 2.166233 2.498545 17 N 2.468187 1.470369 2.468801 3.739364 4.613215 18 O 3.566193 2.314992 2.721699 4.111333 4.772069 19 O 2.722712 2.315551 3.567437 4.710688 5.671056 20 H 1.083039 2.145409 3.408243 3.881386 4.967185 21 H 2.148521 3.382242 3.883147 3.401692 4.297756 16 17 18 19 20 16 H 0.000000 17 N 2.663994 0.000000 18 O 2.397611 1.231148 0.000000 19 O 3.885395 1.231141 2.180156 0.000000 20 H 4.285600 2.664208 3.885422 2.399565 0.000000 21 H 4.965875 4.613951 5.670538 4.775382 2.500681 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7896056 0.2936776 0.2782360 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2091212474 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.002272 -0.018561 0.001689 Rot= 0.999994 0.001570 0.000582 0.003045 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.577916125 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001589095 0.000563674 0.001930443 2 6 0.002284864 -0.002668136 -0.002580920 3 6 -0.000441115 0.004560078 0.000819586 4 6 -0.000281943 -0.002813638 0.000020563 5 8 -0.000296406 -0.000030598 -0.000161234 6 6 0.000233567 0.000053096 -0.000031541 7 6 -0.000242358 0.000241640 0.000058785 8 1 0.000127055 -0.000045010 0.000011990 9 1 -0.000003078 -0.000027983 -0.000001221 10 1 -0.000000072 0.000004173 0.000038843 11 6 0.000159731 -0.000176460 0.000140320 12 6 0.000159792 0.000171210 0.000130642 13 6 -0.000099537 -0.000016833 -0.000061491 14 6 0.000012141 0.000196066 -0.000239148 15 1 0.000036251 -0.000060358 0.000034110 16 1 0.000024492 -0.000018028 -0.000012469 17 7 -0.000179976 0.000058872 -0.000143403 18 8 -0.000060494 -0.000068418 -0.000015759 19 8 0.000091052 0.000083026 0.000034632 20 1 0.000010226 0.000008155 0.000013935 21 1 0.000054902 -0.000014527 0.000013337 ------------------------------------------------------------------- Cartesian Forces: Max 0.004560078 RMS 0.000941900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002510965 RMS 0.000390660 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 25 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.15D-04 DEPred=-7.54D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 1.8977D+00 1.0849D+00 Trust test= 9.48D-01 RLast= 3.62D-01 DXMaxT set to 1.13D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00734 0.01413 0.01520 0.01685 Eigenvalues --- 0.01790 0.01793 0.01931 0.02128 0.02300 Eigenvalues --- 0.02376 0.02473 0.02726 0.02732 0.04981 Eigenvalues --- 0.05244 0.11011 0.11180 0.12268 0.12568 Eigenvalues --- 0.13302 0.15061 0.15545 0.16061 0.16598 Eigenvalues --- 0.18261 0.21409 0.22285 0.22605 0.23743 Eigenvalues --- 0.25480 0.28673 0.30124 0.33505 0.34189 Eigenvalues --- 0.35022 0.35486 0.35601 0.35823 0.36186 Eigenvalues --- 0.36223 0.36446 0.37243 0.39559 0.40730 Eigenvalues --- 0.42577 0.43867 0.45303 0.47401 0.48441 Eigenvalues --- 0.49716 0.50704 0.52312 0.54042 0.86498 Eigenvalues --- 0.910521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.44421551D-06 EMin= 4.05969283D-03 Quartic linear search produced a step of 0.05972. Iteration 1 RMS(Cart)= 0.00553947 RMS(Int)= 0.00003004 Iteration 2 RMS(Cart)= 0.00001975 RMS(Int)= 0.00002778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002778 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65409 0.00012 -0.00001 0.00056 0.00055 2.65465 R2 2.63081 -0.00017 0.00001 -0.00055 -0.00054 2.63026 R3 2.05146 0.00003 -0.00001 0.00009 0.00008 2.05154 R4 2.79873 -0.00065 -0.00026 -0.00204 -0.00230 2.79642 R5 2.65549 0.00021 0.00004 0.00056 0.00061 2.65609 R6 2.58038 0.00026 -0.00001 0.00084 0.00084 2.58122 R7 2.72609 -0.00004 0.00003 -0.00016 -0.00011 2.72598 R8 2.57194 -0.00021 -0.00003 -0.00062 -0.00066 2.57128 R9 2.03981 0.00003 -0.00005 0.00012 0.00006 2.03987 R10 2.57648 0.00010 0.00001 0.00028 0.00026 2.57674 R11 2.56840 0.00004 -0.00006 0.00012 0.00005 2.56845 R12 2.03953 -0.00000 -0.00000 -0.00002 -0.00002 2.03950 R13 2.04295 0.00002 -0.00003 0.00013 0.00010 2.04304 R14 2.63211 0.00021 -0.00002 0.00051 0.00048 2.63259 R15 2.04665 -0.00002 -0.00001 -0.00002 -0.00003 2.04661 R16 2.63452 -0.00006 0.00007 -0.00026 -0.00020 2.63431 R17 2.77860 0.00020 -0.00014 0.00058 0.00044 2.77904 R18 2.62846 0.00004 -0.00008 0.00014 0.00006 2.62852 R19 2.04661 -0.00001 -0.00000 -0.00003 -0.00003 2.04658 R20 2.05188 -0.00001 0.00001 -0.00005 -0.00005 2.05183 R21 2.32653 -0.00005 0.00002 -0.00010 -0.00008 2.32646 R22 2.32652 -0.00013 0.00002 -0.00013 -0.00011 2.32641 A1 2.11116 -0.00004 -0.00000 0.00007 0.00008 2.11124 A2 2.08212 -0.00003 0.00001 -0.00045 -0.00045 2.08168 A3 2.08990 0.00007 -0.00000 0.00038 0.00037 2.09027 A4 2.10752 0.00005 0.00010 0.00072 0.00073 2.10825 A5 2.07396 0.00001 0.00001 -0.00032 -0.00037 2.07359 A6 2.10081 -0.00003 -0.00010 -0.00036 -0.00055 2.10026 A7 2.22111 -0.00016 0.00005 -0.00101 -0.00112 2.21999 A8 2.21968 0.00015 -0.00008 0.00096 0.00073 2.22041 A9 1.84038 0.00006 -0.00003 -0.00010 -0.00021 1.84017 A10 1.93468 -0.00012 0.00003 -0.00021 -0.00015 1.93453 A11 2.32296 0.00009 -0.00005 0.00023 0.00017 2.32313 A12 2.02548 0.00004 0.00001 -0.00001 -0.00001 2.02547 A13 1.86508 0.00015 -0.00002 0.00043 0.00040 1.86548 A14 1.92902 -0.00007 0.00002 -0.00034 -0.00033 1.92868 A15 2.01987 0.00003 -0.00002 0.00003 0.00002 2.01989 A16 2.33429 0.00004 0.00001 0.00030 0.00031 2.33460 A17 1.85546 -0.00001 0.00001 0.00022 0.00025 1.85571 A18 2.20919 0.00014 -0.00010 0.00093 0.00082 2.21001 A19 2.21836 -0.00013 0.00008 -0.00117 -0.00111 2.21725 A20 2.07102 0.00004 0.00002 0.00011 0.00013 2.07115 A21 2.12489 -0.00003 -0.00002 -0.00003 -0.00005 2.12484 A22 2.08724 -0.00001 -0.00001 -0.00007 -0.00008 2.08715 A23 2.12764 0.00004 -0.00006 0.00008 0.00001 2.12765 A24 2.07810 -0.00008 0.00005 -0.00027 -0.00022 2.07788 A25 2.07744 0.00004 0.00001 0.00019 0.00020 2.07765 A26 2.07185 -0.00005 0.00006 -0.00012 -0.00006 2.07180 A27 2.08655 0.00003 -0.00004 0.00029 0.00026 2.08680 A28 2.12478 0.00001 -0.00002 -0.00018 -0.00020 2.12458 A29 2.11056 -0.00000 -0.00003 0.00016 0.00015 2.11070 A30 2.08363 -0.00007 0.00008 -0.00061 -0.00054 2.08310 A31 2.08894 0.00008 -0.00005 0.00045 0.00039 2.08933 A32 2.05379 0.00014 -0.00001 0.00040 0.00039 2.05419 A33 2.05461 -0.00010 0.00003 -0.00033 -0.00030 2.05431 A34 2.17479 -0.00004 -0.00002 -0.00008 -0.00010 2.17469 D1 -3.11757 -0.00049 0.00292 -0.00182 0.00110 -3.11647 D2 -0.02140 0.00037 -0.00270 -0.00085 -0.00355 -0.02495 D3 0.02234 -0.00053 0.00302 -0.00118 0.00185 0.02418 D4 3.11851 0.00033 -0.00260 -0.00021 -0.00280 3.11570 D5 0.01307 -0.00016 0.00130 0.00024 0.00154 0.01461 D6 -3.13865 -0.00009 0.00056 0.00075 0.00131 -3.13734 D7 -3.12683 -0.00012 0.00119 -0.00040 0.00079 -3.12604 D8 0.00463 -0.00005 0.00046 0.00010 0.00057 0.00520 D9 -1.25663 0.00251 0.00000 0.00000 -0.00000 -1.25663 D10 1.96325 0.00146 0.00805 0.00278 0.01082 1.97408 D11 1.93108 0.00164 0.00571 -0.00099 0.00472 1.93580 D12 -1.13222 0.00059 0.01375 0.00179 0.01554 -1.11668 D13 0.01768 -0.00038 0.00257 0.00036 0.00293 0.02061 D14 -3.13484 -0.00033 0.00196 0.00040 0.00236 -3.13249 D15 3.11403 0.00048 -0.00303 0.00136 -0.00167 3.11236 D16 -0.03850 0.00053 -0.00364 0.00140 -0.00224 -0.04073 D17 -3.09173 -0.00053 0.00419 0.00194 0.00613 -3.08560 D18 0.03685 -0.00053 0.00380 0.00305 0.00685 0.04370 D19 -0.01484 0.00034 -0.00245 -0.00031 -0.00276 -0.01760 D20 3.11375 0.00035 -0.00285 0.00080 -0.00204 3.11170 D21 3.09308 0.00050 -0.00411 -0.00244 -0.00655 3.08652 D22 -0.06722 0.00052 -0.00505 -0.00412 -0.00917 -0.07639 D23 0.01611 -0.00036 0.00253 -0.00010 0.00243 0.01854 D24 3.13900 -0.00034 0.00160 -0.00178 -0.00018 3.13882 D25 0.00785 -0.00020 0.00143 0.00060 0.00203 0.00987 D26 -3.12318 -0.00020 0.00175 -0.00031 0.00144 -3.12173 D27 0.00308 -0.00005 0.00029 -0.00067 -0.00038 0.00270 D28 -3.13483 0.00012 -0.00040 0.00081 0.00041 -3.13442 D29 -0.01199 0.00025 -0.00176 0.00047 -0.00129 -0.01328 D30 -3.13475 0.00023 -0.00082 0.00213 0.00131 -3.13344 D31 3.12502 0.00004 -0.00091 -0.00137 -0.00228 3.12274 D32 0.00225 0.00002 0.00003 0.00029 0.00033 0.00258 D33 -0.00074 -0.00005 0.00029 0.00090 0.00118 0.00044 D34 3.13794 0.00001 -0.00021 0.00017 -0.00004 3.13790 D35 -3.13243 -0.00011 0.00100 0.00040 0.00140 -3.13102 D36 0.00625 -0.00005 0.00051 -0.00033 0.00018 0.00643 D37 -0.00286 0.00004 -0.00041 -0.00137 -0.00178 -0.00465 D38 -3.14120 0.00010 -0.00064 -0.00138 -0.00201 3.13997 D39 -3.14155 -0.00002 0.00009 -0.00064 -0.00056 3.14108 D40 0.00331 0.00004 -0.00014 -0.00065 -0.00079 0.00252 D41 -3.13775 -0.00003 0.00029 0.00134 0.00164 -3.13611 D42 0.00392 -0.00002 0.00030 0.00147 0.00177 0.00569 D43 0.00102 0.00003 -0.00019 0.00064 0.00045 0.00146 D44 -3.14051 0.00003 -0.00018 0.00076 0.00058 -3.13993 D45 -0.00578 0.00018 -0.00104 0.00072 -0.00032 -0.00611 D46 -3.13641 0.00013 -0.00043 0.00069 0.00025 -3.13616 D47 3.13247 0.00012 -0.00081 0.00073 -0.00009 3.13239 D48 0.00184 0.00006 -0.00020 0.00069 0.00049 0.00234 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.022922 0.001800 NO RMS Displacement 0.005538 0.001200 NO Predicted change in Energy=-4.697887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970637 -0.773868 1.280467 2 6 0 -0.043137 0.251234 1.530086 3 6 0 1.162959 -0.001369 2.349441 4 6 0 1.217617 -0.196238 3.700286 5 8 0 2.505539 -0.329880 4.118378 6 6 0 3.295377 -0.205658 3.013842 7 6 0 2.535902 0.006985 1.906907 8 1 0 2.885641 0.135371 0.891995 9 1 0 4.357181 -0.296529 3.184471 10 1 0 0.461555 -0.251878 4.468723 11 6 0 -2.090869 -0.548179 0.485820 12 6 0 -2.268646 0.714333 -0.075612 13 6 0 -1.359444 1.749575 0.136306 14 6 0 -0.247852 1.509006 0.937079 15 1 0 0.468094 2.305194 1.117152 16 1 0 -1.534241 2.716060 -0.320035 17 7 0 -3.446845 0.960765 -0.920477 18 8 0 -3.576150 2.083522 -1.408660 19 8 0 -4.234579 0.029950 -1.089661 20 1 0 -2.815883 -1.328105 0.288328 21 1 0 -0.806950 -1.755191 1.714977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404778 0.000000 3 C 2.508325 1.479804 0.000000 4 C 3.313252 2.549412 1.365922 0.000000 5 O 4.509398 3.678682 2.244901 1.360663 0.000000 6 C 4.639648 3.681842 2.242848 2.188236 1.363552 7 C 3.646639 2.617842 1.442525 2.235035 2.237186 8 H 3.981019 2.999722 2.260638 3.283103 3.281841 9 H 5.677916 4.732846 3.314732 3.183235 2.074095 10 H 3.533925 3.023810 2.246348 1.079455 2.075259 11 C 1.391876 2.433672 3.789390 4.626309 5.862602 12 C 2.395521 2.783095 4.262514 5.219251 6.439936 13 C 2.797863 2.433169 3.785009 4.809302 5.926139 14 C 2.419059 1.405545 2.503276 3.562411 4.591659 15 H 3.402534 2.156530 2.705847 3.673082 4.483543 16 H 3.880573 3.423697 4.667484 5.676018 6.730310 17 N 3.739614 4.253695 5.733093 6.666882 7.904853 18 O 4.710072 4.947291 6.397597 7.367417 8.565022 19 O 4.113021 4.947749 6.400141 7.260936 8.525393 20 H 2.167129 3.424090 4.673285 5.402934 6.631988 21 H 1.085628 2.154840 2.712743 3.235839 4.333639 6 7 8 9 10 6 C 0.000000 7 C 1.359163 0.000000 8 H 2.187789 1.081133 0.000000 9 H 1.079259 2.245295 2.758154 0.000000 10 H 3.185807 3.306483 4.338104 4.102097 0.000000 11 C 5.959854 4.871828 5.039630 6.994526 4.739850 12 C 6.430355 5.245418 5.276186 7.453292 5.388742 13 C 5.811240 4.620105 4.604071 6.793942 5.108003 14 C 4.450561 3.308462 3.421650 5.432960 4.009549 15 H 4.230289 3.190816 3.256281 5.115445 4.215649 16 H 6.555637 5.372561 5.259689 7.487730 5.976961 17 N 7.892843 6.685586 6.638276 8.906975 6.766799 18 O 8.486269 7.256871 7.130431 9.470968 7.503385 19 O 8.578722 7.404009 7.391590 9.601725 7.282083 20 H 6.784970 5.748379 5.917225 7.804142 5.419923 21 H 4.573531 3.783750 4.229274 5.563754 3.384106 11 12 13 14 15 11 C 0.000000 12 C 1.393107 0.000000 13 C 2.436559 1.394017 0.000000 14 C 2.798635 2.395967 1.390952 0.000000 15 H 3.884406 3.382790 2.147246 1.085781 0.000000 16 H 3.408004 2.146160 1.083002 2.166128 2.498731 17 N 2.468452 1.470605 2.469060 3.739604 4.613693 18 O 3.566646 2.315440 2.722540 4.112192 4.773339 19 O 2.722474 2.315505 3.567423 4.710548 5.671145 20 H 1.083021 2.145571 3.408291 3.881348 4.967123 21 H 2.148523 3.382501 3.883406 3.401867 4.297657 16 17 18 19 20 16 H 0.000000 17 N 2.664516 0.000000 18 O 2.398875 1.231108 0.000000 19 O 3.885786 1.231082 2.180011 0.000000 20 H 4.285789 2.664254 3.885483 2.399138 0.000000 21 H 4.966116 4.614226 5.671093 4.775077 2.500708 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7891183 0.2938232 0.2782383 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2526623098 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.001082 -0.000928 0.000372 Rot= 1.000000 0.000136 -0.000089 0.000233 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.577920795 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001390729 0.000721165 0.002269580 2 6 0.001902179 -0.002731513 -0.003583841 3 6 -0.000109612 0.005037282 0.001720759 4 6 -0.000289793 -0.003040412 -0.000383778 5 8 -0.000044553 0.000015842 -0.000028296 6 6 0.000037615 0.000003142 0.000041076 7 6 -0.000096588 -0.000002625 -0.000014177 8 1 0.000028953 -0.000001269 0.000012415 9 1 -0.000001900 -0.000006858 -0.000004723 10 1 -0.000005421 0.000001652 0.000000206 11 6 -0.000022385 -0.000002200 0.000007812 12 6 0.000085407 -0.000001520 0.000041795 13 6 -0.000031123 0.000010672 0.000003501 14 6 -0.000041939 0.000006753 -0.000051030 15 1 0.000019828 -0.000016589 0.000014405 16 1 -0.000013157 -0.000000492 -0.000010579 17 7 -0.000077072 0.000008306 -0.000054516 18 8 0.000016644 -0.000012449 0.000014696 19 8 0.000019373 0.000011629 0.000007893 20 1 0.000001992 0.000005123 -0.000003232 21 1 0.000012281 -0.000005640 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037282 RMS 0.001049525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002674387 RMS 0.000402962 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 25 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.67D-06 DEPred=-4.70D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 1.8977D+00 7.9950D-02 Trust test= 9.94D-01 RLast= 2.67D-02 DXMaxT set to 1.13D+00 ITU= 1 1 0 Eigenvalues --- 0.00406 0.00773 0.01413 0.01521 0.01673 Eigenvalues --- 0.01788 0.01795 0.01937 0.02128 0.02303 Eigenvalues --- 0.02375 0.02468 0.02730 0.02734 0.04999 Eigenvalues --- 0.05245 0.10985 0.11179 0.12249 0.12545 Eigenvalues --- 0.13275 0.14913 0.15543 0.16069 0.16401 Eigenvalues --- 0.18373 0.21325 0.22221 0.22606 0.23659 Eigenvalues --- 0.25477 0.28511 0.30067 0.33435 0.34270 Eigenvalues --- 0.35062 0.35477 0.35602 0.35822 0.36192 Eigenvalues --- 0.36224 0.36449 0.37243 0.39547 0.40753 Eigenvalues --- 0.42568 0.43838 0.45357 0.47469 0.48279 Eigenvalues --- 0.49744 0.50696 0.52303 0.54013 0.86438 Eigenvalues --- 0.910511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.31350050D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00493 -0.00493 Iteration 1 RMS(Cart)= 0.00034533 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65465 -0.00002 0.00000 0.00002 0.00002 2.65467 R2 2.63026 0.00000 -0.00000 -0.00002 -0.00002 2.63025 R3 2.05154 0.00001 0.00000 0.00002 0.00002 2.05156 R4 2.79642 0.00001 -0.00001 0.00001 -0.00000 2.79642 R5 2.65609 0.00002 0.00000 0.00004 0.00004 2.65613 R6 2.58122 0.00001 0.00000 0.00008 0.00008 2.58130 R7 2.72598 -0.00005 -0.00000 -0.00012 -0.00012 2.72586 R8 2.57128 -0.00004 -0.00000 -0.00009 -0.00009 2.57119 R9 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R10 2.57674 0.00000 0.00000 -0.00004 -0.00004 2.57670 R11 2.56845 0.00004 0.00000 0.00008 0.00008 2.56853 R12 2.03950 -0.00000 -0.00000 -0.00001 -0.00001 2.03950 R13 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R14 2.63259 0.00001 0.00000 0.00001 0.00001 2.63260 R15 2.04661 -0.00000 -0.00000 -0.00001 -0.00001 2.04660 R16 2.63431 -0.00002 -0.00000 -0.00007 -0.00007 2.63424 R17 2.77904 0.00005 0.00000 0.00019 0.00019 2.77923 R18 2.62852 0.00001 0.00000 0.00002 0.00002 2.62854 R19 2.04658 0.00001 -0.00000 0.00001 0.00001 2.04659 R20 2.05183 0.00000 -0.00000 0.00001 0.00001 2.05184 R21 2.32646 -0.00002 -0.00000 -0.00003 -0.00003 2.32643 R22 2.32641 -0.00002 -0.00000 -0.00003 -0.00004 2.32637 A1 2.11124 -0.00002 0.00000 0.00001 0.00001 2.11125 A2 2.08168 -0.00000 -0.00000 -0.00009 -0.00009 2.08159 A3 2.09027 0.00002 0.00000 0.00007 0.00008 2.09034 A4 2.10825 -0.00003 0.00000 -0.00016 -0.00015 2.10810 A5 2.07359 0.00003 -0.00000 -0.00004 -0.00004 2.07355 A6 2.10026 0.00004 -0.00000 0.00019 0.00019 2.10045 A7 2.21999 -0.00001 -0.00001 -0.00015 -0.00016 2.21984 A8 2.22041 0.00004 0.00000 0.00018 0.00018 2.22059 A9 1.84017 0.00004 -0.00000 -0.00003 -0.00003 1.84014 A10 1.93453 -0.00001 -0.00000 0.00002 0.00002 1.93455 A11 2.32313 0.00000 0.00000 -0.00001 -0.00001 2.32312 A12 2.02547 0.00001 -0.00000 -0.00001 -0.00001 2.02546 A13 1.86548 0.00001 0.00000 0.00002 0.00002 1.86550 A14 1.92868 -0.00000 -0.00000 -0.00004 -0.00004 1.92864 A15 2.01989 0.00001 0.00000 0.00005 0.00005 2.01993 A16 2.33460 -0.00000 0.00000 -0.00001 -0.00001 2.33460 A17 1.85571 -0.00002 0.00000 0.00003 0.00003 1.85574 A18 2.21001 0.00005 0.00000 0.00022 0.00023 2.21024 A19 2.21725 -0.00002 -0.00001 -0.00025 -0.00026 2.21699 A20 2.07115 -0.00000 0.00000 -0.00004 -0.00004 2.07111 A21 2.12484 0.00001 -0.00000 0.00008 0.00008 2.12491 A22 2.08715 -0.00000 -0.00000 -0.00003 -0.00004 2.08712 A23 2.12765 0.00003 0.00000 0.00010 0.00010 2.12775 A24 2.07788 -0.00001 -0.00000 -0.00003 -0.00003 2.07785 A25 2.07765 -0.00002 0.00000 -0.00007 -0.00007 2.07758 A26 2.07180 -0.00002 -0.00000 -0.00008 -0.00008 2.07171 A27 2.08680 -0.00001 0.00000 -0.00005 -0.00005 2.08675 A28 2.12458 0.00003 -0.00000 0.00014 0.00014 2.12472 A29 2.11070 -0.00001 0.00000 0.00005 0.00005 2.11075 A30 2.08310 -0.00003 -0.00000 -0.00021 -0.00021 2.08288 A31 2.08933 0.00003 0.00000 0.00016 0.00016 2.08949 A32 2.05419 -0.00002 0.00000 -0.00006 -0.00006 2.05413 A33 2.05431 -0.00000 -0.00000 -0.00001 -0.00001 2.05430 A34 2.17469 0.00002 -0.00000 0.00007 0.00007 2.17475 D1 -3.11647 -0.00053 0.00001 -0.00031 -0.00031 -3.11677 D2 -0.02495 0.00045 -0.00002 -0.00022 -0.00023 -0.02518 D3 0.02418 -0.00059 0.00001 -0.00035 -0.00034 0.02385 D4 3.11570 0.00038 -0.00001 -0.00025 -0.00026 3.11544 D5 0.01461 -0.00019 0.00001 0.00012 0.00013 0.01474 D6 -3.13734 -0.00013 0.00001 -0.00004 -0.00004 -3.13738 D7 -3.12604 -0.00013 0.00000 0.00016 0.00016 -3.12588 D8 0.00520 -0.00006 0.00000 -0.00001 -0.00001 0.00519 D9 -1.25663 0.00267 -0.00000 0.00000 -0.00000 -1.25663 D10 1.97408 0.00147 0.00005 -0.00001 0.00004 1.97412 D11 1.93580 0.00169 0.00002 -0.00009 -0.00007 1.93573 D12 -1.11668 0.00048 0.00008 -0.00010 -0.00003 -1.11670 D13 0.02061 -0.00044 0.00001 0.00027 0.00029 0.02089 D14 -3.13249 -0.00038 0.00001 0.00014 0.00015 -3.13234 D15 3.11236 0.00052 -0.00001 0.00036 0.00035 3.11271 D16 -0.04073 0.00058 -0.00001 0.00022 0.00021 -0.04052 D17 -3.08560 -0.00057 0.00003 0.00007 0.00010 -3.08551 D18 0.04370 -0.00060 0.00003 -0.00010 -0.00006 0.04364 D19 -0.01760 0.00043 -0.00001 0.00009 0.00007 -0.01753 D20 3.11170 0.00040 -0.00001 -0.00007 -0.00008 3.11162 D21 3.08652 0.00056 -0.00003 -0.00007 -0.00010 3.08642 D22 -0.07639 0.00062 -0.00005 -0.00002 -0.00007 -0.07646 D23 0.01854 -0.00044 0.00001 -0.00007 -0.00006 0.01849 D24 3.13882 -0.00037 -0.00000 -0.00003 -0.00003 3.13879 D25 0.00987 -0.00026 0.00001 -0.00007 -0.00006 0.00981 D26 -3.12173 -0.00024 0.00001 0.00006 0.00007 -3.12166 D27 0.00270 -0.00003 -0.00000 0.00002 0.00002 0.00273 D28 -3.13442 0.00014 0.00000 0.00018 0.00019 -3.13423 D29 -0.01328 0.00029 -0.00001 0.00003 0.00002 -0.01326 D30 -3.13344 0.00023 0.00001 -0.00002 -0.00002 -3.13346 D31 3.12274 0.00008 -0.00001 -0.00017 -0.00018 3.12256 D32 0.00258 0.00002 0.00000 -0.00022 -0.00022 0.00236 D33 0.00044 -0.00007 0.00001 -0.00008 -0.00008 0.00037 D34 3.13790 0.00001 -0.00000 -0.00007 -0.00007 3.13783 D35 -3.13102 -0.00014 0.00001 0.00008 0.00009 -3.13094 D36 0.00643 -0.00005 0.00000 0.00009 0.00010 0.00653 D37 -0.00465 0.00008 -0.00001 0.00014 0.00013 -0.00452 D38 3.13997 0.00014 -0.00001 -0.00004 -0.00005 3.13992 D39 3.14108 -0.00001 -0.00000 0.00012 0.00012 3.14120 D40 0.00252 0.00005 -0.00000 -0.00006 -0.00006 0.00246 D41 -3.13611 -0.00004 0.00001 -0.00000 0.00000 -3.13610 D42 0.00569 -0.00004 0.00001 -0.00001 -0.00001 0.00568 D43 0.00146 0.00004 0.00000 0.00001 0.00001 0.00148 D44 -3.13993 0.00004 0.00000 0.00000 0.00000 -3.13992 D45 -0.00611 0.00019 -0.00000 -0.00023 -0.00023 -0.00634 D46 -3.13616 0.00013 0.00000 -0.00009 -0.00009 -3.13625 D47 3.13239 0.00013 -0.00000 -0.00005 -0.00005 3.13234 D48 0.00234 0.00006 0.00000 0.00009 0.00009 0.00243 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-5.631287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3919 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4798 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4055 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3659 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4425 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3607 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3636 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3592 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0793 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3931 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.394 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4706 -DE/DX = 0.0001 ! ! R18 R(13,14) 1.391 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0858 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2311 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2311 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.9651 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.2713 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.7636 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7937 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.8077 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.3359 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.1963 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.2198 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.4342 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.8405 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.1055 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0507 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8839 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.5055 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7309 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.7629 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.3244 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6242 -DE/DX = 0.0 ! ! A19 A(6,7,8) 127.0389 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.6683 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7441 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.585 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.9055 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0537 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.0404 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.7052 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.565 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7296 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9345 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.3526 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.7097 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.6962 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7034 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.6004 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -178.5603 -DE/DX = -0.0005 ! ! D2 D(11,1,2,14) -1.4294 -DE/DX = 0.0004 ! ! D3 D(21,1,2,3) 1.3857 -DE/DX = -0.0006 ! ! D4 D(21,1,2,14) 178.5165 -DE/DX = 0.0004 ! ! D5 D(2,1,11,12) 0.8369 -DE/DX = -0.0002 ! ! D6 D(2,1,11,20) -179.7564 -DE/DX = -0.0001 ! ! D7 D(21,1,11,12) -179.1088 -DE/DX = -0.0001 ! ! D8 D(21,1,11,20) 0.2979 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -71.9999 -DE/DX = 0.0027 ! ! D10 D(1,2,3,7) 113.1063 -DE/DX = 0.0015 ! ! D11 D(14,2,3,4) 110.9131 -DE/DX = 0.0017 ! ! D12 D(14,2,3,7) -63.9808 -DE/DX = 0.0005 ! ! D13 D(1,2,14,13) 1.1808 -DE/DX = -0.0004 ! ! D14 D(1,2,14,15) -179.4782 -DE/DX = -0.0004 ! ! D15 D(3,2,14,13) 178.3252 -DE/DX = 0.0005 ! ! D16 D(3,2,14,15) -2.3338 -DE/DX = 0.0006 ! ! D17 D(2,3,4,5) -176.792 -DE/DX = -0.0006 ! ! D18 D(2,3,4,10) 2.5038 -DE/DX = -0.0006 ! ! D19 D(7,3,4,5) -1.0085 -DE/DX = 0.0004 ! ! D20 D(7,3,4,10) 178.2873 -DE/DX = 0.0004 ! ! D21 D(2,3,7,6) 176.8446 -DE/DX = 0.0006 ! ! D22 D(2,3,7,8) -4.3767 -DE/DX = 0.0006 ! ! D23 D(4,3,7,6) 1.0624 -DE/DX = -0.0004 ! ! D24 D(4,3,7,8) 179.8411 -DE/DX = -0.0004 ! ! D25 D(3,4,5,6) 0.5657 -DE/DX = -0.0003 ! ! D26 D(10,4,5,6) -178.862 -DE/DX = -0.0002 ! ! D27 D(4,5,6,7) 0.155 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.5891 -DE/DX = 0.0001 ! ! D29 D(5,6,7,3) -0.761 -DE/DX = 0.0003 ! ! D30 D(5,6,7,8) -179.533 -DE/DX = 0.0002 ! ! D31 D(9,6,7,3) 178.9198 -DE/DX = 0.0001 ! ! D32 D(9,6,7,8) 0.1477 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.0254 -DE/DX = -0.0001 ! ! D34 D(1,11,12,17) 179.7883 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.3944 -DE/DX = -0.0001 ! ! D36 D(20,11,12,17) 0.3685 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) -0.2663 -DE/DX = 0.0001 ! ! D38 D(11,12,13,16) 179.9073 -DE/DX = 0.0001 ! ! D39 D(17,12,13,14) 179.9707 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.1444 -DE/DX = 0.0001 ! ! D41 D(11,12,17,18) -179.6859 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.3257 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.0839 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.9045 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.3499 -DE/DX = 0.0002 ! ! D46 D(12,13,14,15) -179.6886 -DE/DX = 0.0001 ! ! D47 D(16,13,14,2) 179.4725 -DE/DX = 0.0001 ! ! D48 D(16,13,14,15) 0.1338 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02975323 RMS(Int)= 0.01560226 Iteration 2 RMS(Cart)= 0.00147824 RMS(Int)= 0.01558525 Iteration 3 RMS(Cart)= 0.00001605 RMS(Int)= 0.01558525 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01558525 Iteration 1 RMS(Cart)= 0.01786250 RMS(Int)= 0.00897705 Iteration 2 RMS(Cart)= 0.01026660 RMS(Int)= 0.01001268 Iteration 3 RMS(Cart)= 0.00590572 RMS(Int)= 0.01137757 Iteration 4 RMS(Cart)= 0.00339894 RMS(Int)= 0.01233676 Iteration 5 RMS(Cart)= 0.00195681 RMS(Int)= 0.01293310 Iteration 6 RMS(Cart)= 0.00112677 RMS(Int)= 0.01328900 Iteration 7 RMS(Cart)= 0.00064888 RMS(Int)= 0.01349776 Iteration 8 RMS(Cart)= 0.00037370 RMS(Int)= 0.01361918 Iteration 9 RMS(Cart)= 0.00021523 RMS(Int)= 0.01368950 Iteration 10 RMS(Cart)= 0.00012396 RMS(Int)= 0.01373012 Iteration 11 RMS(Cart)= 0.00007139 RMS(Int)= 0.01375356 Iteration 12 RMS(Cart)= 0.00004112 RMS(Int)= 0.01376707 Iteration 13 RMS(Cart)= 0.00002368 RMS(Int)= 0.01377486 Iteration 14 RMS(Cart)= 0.00001364 RMS(Int)= 0.01377935 Iteration 15 RMS(Cart)= 0.00000786 RMS(Int)= 0.01378193 Iteration 16 RMS(Cart)= 0.00000453 RMS(Int)= 0.01378342 Iteration 17 RMS(Cart)= 0.00000261 RMS(Int)= 0.01378428 Iteration 18 RMS(Cart)= 0.00000150 RMS(Int)= 0.01378477 Iteration 19 RMS(Cart)= 0.00000086 RMS(Int)= 0.01378506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975979 -0.749748 1.309577 2 6 0 -0.014105 0.258518 1.488441 3 6 0 1.177410 0.026919 2.334958 4 6 0 1.197466 -0.290423 3.663635 5 8 0 2.476638 -0.413859 4.110992 6 6 0 3.294141 -0.183770 3.043184 7 6 0 2.560560 0.082548 1.930042 8 1 0 2.934985 0.280220 0.935007 9 1 0 4.352695 -0.263579 3.237990 10 1 0 0.420740 -0.443775 4.398081 11 6 0 -2.107422 -0.529381 0.529471 12 6 0 -2.271011 0.715738 -0.073906 13 6 0 -1.340294 1.741108 0.087511 14 6 0 -0.217530 1.506308 0.874344 15 1 0 0.510691 2.297870 1.023201 16 1 0 -1.509965 2.697147 -0.392250 17 7 0 -3.461792 0.956589 -0.902787 18 8 0 -3.580017 2.064728 -1.426025 19 8 0 -4.270243 0.036054 -1.024400 20 1 0 -2.854416 -1.299083 0.378701 21 1 0 -0.827922 -1.715028 1.784044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404918 0.000000 3 C 2.508327 1.479844 0.000000 4 C 3.236732 2.549649 1.366196 0.000000 5 O 4.458846 3.678813 2.244231 1.360752 0.000000 6 C 4.643236 3.682028 2.241990 2.189151 1.364356 7 C 3.685756 2.618182 1.442274 2.236622 2.238304 8 H 4.061622 3.000648 2.261215 3.284816 3.283095 9 H 5.687698 4.733123 3.313954 3.183924 2.074683 10 H 3.403425 3.024618 2.247350 1.079921 2.076061 11 C 1.391866 2.433595 3.789377 4.560962 5.818440 12 C 2.395576 2.782733 4.262477 5.197298 6.428805 13 C 2.798309 2.432993 3.785273 4.832805 5.949895 14 C 2.419600 1.405517 2.503567 3.607021 4.628334 15 H 3.402965 2.156575 2.706000 3.760692 4.555532 16 H 3.881036 3.423669 4.667951 5.718912 6.771304 17 N 3.739707 4.253448 5.733191 6.641983 7.891835 18 O 4.710181 4.946942 6.397716 7.367205 8.572340 19 O 4.113041 4.947582 6.400179 7.209722 8.490881 20 H 2.167216 3.424180 4.673419 5.312808 6.567629 21 H 1.085728 2.155125 2.712793 3.108788 4.245921 6 7 8 9 10 6 C 0.000000 7 C 1.359467 0.000000 8 H 2.188307 1.081371 0.000000 9 H 1.079285 2.245502 2.758505 0.000000 10 H 3.187441 3.308635 4.340332 4.103481 0.000000 11 C 5.967837 4.911834 5.123064 7.009982 4.622237 12 C 6.441761 5.268853 5.320712 7.470020 5.346837 13 C 5.824014 4.621948 4.596787 6.808407 5.143537 14 C 4.460052 3.295357 3.383094 5.441166 4.077615 15 H 4.241045 3.151503 3.155295 5.121260 4.349083 16 H 6.571250 5.366409 5.230748 7.504354 6.044857 17 N 7.906563 6.712495 6.689822 8.927545 6.718205 18 O 8.501977 7.273163 7.155710 9.492206 7.497924 19 O 8.591476 7.442496 7.470890 9.623555 7.186018 20 H 6.793242 5.799787 6.026677 7.822420 5.254866 21 H 4.574012 3.838542 4.342965 5.573102 3.163611 11 12 13 14 15 11 C 0.000000 12 C 1.393251 0.000000 13 C 2.436993 1.394157 0.000000 14 C 2.799046 2.396030 1.390983 0.000000 15 H 3.884795 3.382994 2.147474 1.085833 0.000000 16 H 3.408374 2.146279 1.083038 2.166274 2.499195 17 N 2.468560 1.470718 2.469194 3.739735 4.614010 18 O 3.566778 2.315490 2.722477 4.112158 4.773568 19 O 2.722503 2.315672 3.567654 4.710770 5.671490 20 H 1.083130 2.145861 3.408829 3.881887 4.967634 21 H 2.148682 3.382767 3.884022 3.402520 4.298152 16 17 18 19 20 16 H 0.000000 17 N 2.664549 0.000000 18 O 2.398699 1.231149 0.000000 19 O 3.885893 1.231164 2.180191 0.000000 20 H 4.286230 2.664427 3.885712 2.399135 0.000000 21 H 4.966763 4.614528 5.671431 4.775272 2.500935 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7878009 0.2949047 0.2772707 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.3032795031 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.011740 -0.013735 -0.001424 Rot= 0.999998 0.000897 -0.001290 0.001555 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.578863109 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000694389 0.000096848 0.000620269 2 6 -0.000156363 0.000359281 0.003496082 3 6 -0.001060755 -0.001798198 -0.002686127 4 6 0.000122066 -0.000947050 0.000130119 5 8 -0.000053026 -0.000170658 -0.000483787 6 6 -0.000204834 -0.001216075 -0.000378108 7 6 0.000318916 0.002922682 0.001456848 8 1 -0.000019068 0.000534658 0.000319606 9 1 -0.000040055 0.000041033 0.000068912 10 1 0.000261314 0.000790501 -0.000065736 11 6 0.000157592 0.000087232 0.000277052 12 6 -0.000173748 0.000052203 -0.000173572 13 6 0.000234197 -0.000068884 0.000054051 14 6 0.000953733 -0.000632738 -0.002317653 15 1 0.000028950 -0.000022009 -0.000124234 16 1 -0.000059988 -0.000004421 0.000076217 17 7 0.000144277 -0.000053971 0.000084626 18 8 -0.000036841 -0.000022865 -0.000012710 19 8 0.000023377 0.000055845 -0.000011604 20 1 0.000045598 0.000080802 0.000035516 21 1 0.000209047 -0.000084217 -0.000365767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003496082 RMS 0.000861142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002382979 RMS 0.000467265 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00406 0.00773 0.01413 0.01521 0.01673 Eigenvalues --- 0.01786 0.01795 0.01934 0.02128 0.02302 Eigenvalues --- 0.02373 0.02467 0.02731 0.02733 0.04998 Eigenvalues --- 0.05245 0.10993 0.11179 0.12261 0.12634 Eigenvalues --- 0.13277 0.14914 0.15549 0.16071 0.16411 Eigenvalues --- 0.18418 0.21320 0.22224 0.22606 0.23669 Eigenvalues --- 0.25477 0.28510 0.30070 0.33439 0.34269 Eigenvalues --- 0.35063 0.35478 0.35602 0.35823 0.36192 Eigenvalues --- 0.36224 0.36449 0.37243 0.39546 0.40761 Eigenvalues --- 0.42572 0.43841 0.45360 0.47469 0.48280 Eigenvalues --- 0.49747 0.50694 0.52305 0.54014 0.86438 Eigenvalues --- 0.910511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00899229D-03 EMin= 4.06061855D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05783517 RMS(Int)= 0.00136805 Iteration 2 RMS(Cart)= 0.00262659 RMS(Int)= 0.00027157 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00027156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027156 Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000267 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65491 0.00008 0.00000 0.00078 0.00085 2.65576 R2 2.63025 -0.00022 0.00000 -0.00080 -0.00080 2.62944 R3 2.05173 -0.00006 0.00000 0.00005 0.00005 2.05178 R4 2.79650 -0.00151 0.00000 -0.00751 -0.00751 2.78899 R5 2.65604 0.00027 0.00000 0.00152 0.00160 2.65764 R6 2.58174 0.00005 0.00000 0.00175 0.00192 2.58366 R7 2.72550 0.00005 0.00000 -0.00038 -0.00022 2.72528 R8 2.57145 -0.00028 0.00000 -0.00202 -0.00207 2.56938 R9 2.04076 -0.00034 0.00000 -0.00081 -0.00081 2.03995 R10 2.57826 -0.00044 0.00000 -0.00068 -0.00088 2.57738 R11 2.56902 -0.00035 0.00000 -0.00057 -0.00065 2.56837 R12 2.03955 -0.00003 0.00000 -0.00016 -0.00016 2.03940 R13 2.04349 -0.00020 0.00000 -0.00048 -0.00048 2.04302 R14 2.63286 0.00000 0.00000 -0.00004 -0.00011 2.63275 R15 2.04682 -0.00009 0.00000 -0.00026 -0.00026 2.04656 R16 2.63457 -0.00007 0.00000 0.00008 0.00001 2.63459 R17 2.77925 -0.00014 0.00000 -0.00066 -0.00066 2.77859 R18 2.62858 -0.00022 0.00000 -0.00114 -0.00114 2.62744 R19 2.04664 -0.00003 0.00000 0.00005 0.00005 2.04670 R20 2.05193 -0.00001 0.00000 0.00016 0.00016 2.05208 R21 2.32653 -0.00001 0.00000 0.00008 0.00008 2.32662 R22 2.32656 -0.00006 0.00000 -0.00002 -0.00002 2.32655 A1 2.11096 -0.00005 0.00000 0.00023 0.00033 2.11129 A2 2.08180 0.00002 0.00000 -0.00061 -0.00066 2.08114 A3 2.09041 0.00003 0.00000 0.00038 0.00033 2.09073 A4 2.10803 -0.00012 0.00000 0.00111 0.00014 2.10817 A5 2.07421 -0.00011 0.00000 -0.00071 -0.00141 2.07279 A6 2.10065 0.00024 0.00000 0.00138 0.00041 2.10106 A7 2.21993 -0.00034 0.00000 -0.00063 -0.00206 2.21786 A8 2.22122 0.00076 0.00000 0.00278 0.00132 2.22254 A9 1.84203 -0.00042 0.00000 -0.00178 -0.00260 1.83943 A10 1.93328 0.00015 0.00000 0.00124 0.00145 1.93473 A11 2.32381 -0.00008 0.00000 -0.00084 -0.00096 2.32285 A12 2.02601 -0.00006 0.00000 -0.00049 -0.00061 2.02540 A13 1.86572 0.00009 0.00000 0.00013 -0.00005 1.86566 A14 1.92895 -0.00006 0.00000 -0.00025 -0.00042 1.92854 A15 2.01966 -0.00003 0.00000 -0.00001 0.00004 2.01970 A16 2.33439 0.00010 0.00000 0.00048 0.00053 2.33492 A17 1.85465 0.00026 0.00000 0.00135 0.00151 1.85615 A18 2.21110 -0.00009 0.00000 0.00051 0.00040 2.21150 A19 2.21731 -0.00017 0.00000 -0.00205 -0.00216 2.21514 A20 2.07107 0.00014 0.00000 0.00048 0.00042 2.07148 A21 2.12484 -0.00006 0.00000 0.00021 0.00022 2.12506 A22 2.08727 -0.00008 0.00000 -0.00074 -0.00074 2.08652 A23 2.12793 -0.00005 0.00000 -0.00029 -0.00041 2.12752 A24 2.07772 0.00002 0.00000 0.00044 0.00049 2.07821 A25 2.07753 0.00003 0.00000 -0.00014 -0.00009 2.07744 A26 2.07168 0.00001 0.00000 0.00032 0.00028 2.07196 A27 2.08674 -0.00003 0.00000 -0.00097 -0.00096 2.08579 A28 2.12473 0.00002 0.00000 0.00068 0.00070 2.12543 A29 2.11044 0.00006 0.00000 0.00041 0.00050 2.11094 A30 2.08314 0.00001 0.00000 -0.00103 -0.00110 2.08204 A31 2.08959 -0.00007 0.00000 0.00057 0.00050 2.09009 A32 2.05407 0.00005 0.00000 -0.00035 -0.00035 2.05372 A33 2.05431 0.00001 0.00000 0.00029 0.00029 2.05460 A34 2.17481 -0.00005 0.00000 0.00006 0.00006 2.17487 D1 3.12561 0.00023 0.00000 0.03639 0.03637 -3.12121 D2 0.01021 -0.00042 0.00000 -0.04141 -0.04138 -0.03117 D3 -0.02190 0.00017 0.00000 0.03610 0.03607 0.01417 D4 -3.13731 -0.00049 0.00000 -0.04170 -0.04167 3.10420 D5 -0.00059 0.00021 0.00000 0.01982 0.01983 0.01924 D6 3.13593 0.00010 0.00000 0.00821 0.00821 -3.13904 D7 -3.13622 0.00027 0.00000 0.02012 0.02013 -3.11610 D8 0.00029 0.00017 0.00000 0.00851 0.00851 0.00880 D9 -1.04720 0.00110 0.00000 0.00000 0.00000 -1.04720 D10 2.08896 0.00173 0.00000 0.10632 0.10632 2.19528 D11 2.06781 0.00176 0.00000 0.07895 0.07898 2.14679 D12 -1.07921 0.00238 0.00000 0.18526 0.18529 -0.89392 D13 -0.01446 0.00039 0.00000 0.03971 0.03969 0.02523 D14 3.12050 0.00034 0.00000 0.03001 0.02999 -3.13270 D15 -3.12998 -0.00026 0.00000 -0.03775 -0.03773 3.11548 D16 0.00497 -0.00031 0.00000 -0.04745 -0.04742 -0.04245 D17 -3.13000 -0.00036 0.00000 0.05246 0.05230 -3.07770 D18 -0.00297 -0.00020 0.00000 0.04381 0.04370 0.04073 D19 0.01608 -0.00088 0.00000 -0.03537 -0.03533 -0.01925 D20 -3.14007 -0.00071 0.00000 -0.04402 -0.04393 3.09918 D21 3.13063 0.00049 0.00000 -0.05104 -0.05111 3.07952 D22 -0.02743 0.00010 0.00000 -0.06286 -0.06292 -0.09035 D23 -0.01545 0.00101 0.00000 0.03686 0.03683 0.02137 D24 3.10967 0.00062 0.00000 0.02504 0.02501 3.13468 D25 -0.01049 0.00041 0.00000 0.02020 0.02020 0.00971 D26 -3.14026 0.00027 0.00000 0.02723 0.02719 -3.11306 D27 0.00001 0.00027 0.00000 0.00476 0.00477 0.00478 D28 -3.12385 -0.00019 0.00000 -0.00560 -0.00562 -3.12948 D29 0.00966 -0.00079 0.00000 -0.02598 -0.02601 -0.01635 D30 -3.11539 -0.00040 0.00000 -0.01414 -0.01420 -3.12959 D31 3.12914 -0.00023 0.00000 -0.01306 -0.01305 3.11609 D32 0.00410 0.00016 0.00000 -0.00122 -0.00124 0.00285 D33 -0.00520 0.00004 0.00000 0.00425 0.00426 -0.00094 D34 3.13892 -0.00004 0.00000 -0.00359 -0.00359 3.13534 D35 3.14136 0.00015 0.00000 0.01561 0.01561 -3.12621 D36 0.00230 0.00007 0.00000 0.00776 0.00776 0.01006 D37 0.00107 -0.00007 0.00000 -0.00589 -0.00589 -0.00483 D38 -3.13241 -0.00008 0.00000 -0.01083 -0.01082 3.13995 D39 3.14013 0.00001 0.00000 0.00195 0.00195 -3.14110 D40 0.00666 0.00000 0.00000 -0.00298 -0.00298 0.00368 D41 -3.13934 0.00004 0.00000 0.00427 0.00427 -3.13507 D42 0.00245 0.00004 0.00000 0.00438 0.00438 0.00683 D43 0.00471 -0.00004 0.00000 -0.00335 -0.00335 0.00136 D44 -3.13669 -0.00004 0.00000 -0.00323 -0.00324 -3.13993 D45 0.00892 -0.00014 0.00000 -0.01651 -0.01652 -0.00760 D46 -3.12601 -0.00009 0.00000 -0.00677 -0.00677 -3.13278 D47 -3.14098 -0.00014 0.00000 -0.01147 -0.01147 3.13073 D48 0.00728 -0.00009 0.00000 -0.00173 -0.00173 0.00555 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.255966 0.001800 NO RMS Displacement 0.057171 0.001200 NO Predicted change in Energy=-5.481074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014220 -0.752683 1.342999 2 6 0 -0.037594 0.241905 1.522020 3 6 0 1.166129 -0.018949 2.335163 4 6 0 1.208676 -0.364600 3.657276 5 8 0 2.493355 -0.447184 4.094827 6 6 0 3.293750 -0.136162 3.035192 7 6 0 2.542662 0.147224 1.938480 8 1 0 2.904061 0.415671 0.955553 9 1 0 4.355667 -0.169772 3.224614 10 1 0 0.443665 -0.558056 4.393917 11 6 0 -2.138668 -0.518839 0.557479 12 6 0 -2.269823 0.717407 -0.071394 13 6 0 -1.310337 1.719462 0.066304 14 6 0 -0.195932 1.472699 0.860259 15 1 0 0.557789 2.244283 0.985864 16 1 0 -1.450738 2.665832 -0.441341 17 7 0 -3.450795 0.970760 -0.909903 18 8 0 -3.537053 2.069324 -1.459042 19 8 0 -4.283672 0.069992 -1.013227 20 1 0 -2.900181 -1.275158 0.412743 21 1 0 -0.882108 -1.718055 1.822029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405365 0.000000 3 C 2.505330 1.475871 0.000000 4 C 3.232299 2.545654 1.367211 0.000000 5 O 4.468666 3.674219 2.245291 1.359659 0.000000 6 C 4.669285 3.678379 2.242889 2.187854 1.363889 7 C 3.716967 2.615363 1.442156 2.235115 2.237316 8 H 4.107079 3.000735 2.261112 3.283665 3.281499 9 H 5.719786 4.729592 3.314668 3.182562 2.074230 10 H 3.386947 3.019824 2.247456 1.079494 2.074362 11 C 1.391440 2.433841 3.785727 4.564783 5.828688 12 C 2.395456 2.783508 4.259049 5.212837 6.434403 13 C 2.798059 2.433549 3.781888 4.856317 5.949070 14 C 2.419702 1.406361 2.501112 3.629310 4.623921 15 H 3.403023 2.156725 2.704238 3.790299 4.544894 16 H 3.880807 3.424498 4.665299 5.749318 6.769311 17 N 3.739347 4.253871 5.729394 6.659803 7.898785 18 O 4.709548 4.946960 6.393496 7.390713 8.575786 19 O 4.113138 4.948354 6.396870 7.222766 8.502222 20 H 2.166842 3.424380 4.669971 5.314020 6.582820 21 H 1.085757 2.155145 2.710266 3.093759 4.263153 6 7 8 9 10 6 C 0.000000 7 C 1.359123 0.000000 8 H 2.186612 1.081119 0.000000 9 H 1.079202 2.245353 2.756545 0.000000 10 H 3.185453 3.306414 4.338667 4.101437 0.000000 11 C 5.983031 4.926018 5.144015 7.029355 4.624742 12 C 6.429059 5.246400 5.283440 7.453044 5.378552 13 C 5.784051 4.563177 4.500198 6.756310 5.195368 14 C 4.415500 3.227900 3.276636 5.385623 4.125504 15 H 4.165542 3.040536 2.974850 5.026285 4.413723 16 H 6.515184 5.287172 5.096942 7.429281 6.112441 17 N 7.891637 6.686780 6.646220 8.907069 6.755339 18 O 8.468895 7.224996 7.074800 9.446969 7.550257 19 O 8.593574 7.437565 7.460502 9.625744 7.209672 20 H 6.821974 5.828858 6.069825 7.859759 5.248360 21 H 4.627304 3.901522 4.431551 5.639034 3.117351 11 12 13 14 15 11 C 0.000000 12 C 1.393193 0.000000 13 C 2.436674 1.394163 0.000000 14 C 2.798593 2.395719 1.390380 0.000000 15 H 3.884487 3.382977 2.147306 1.085916 0.000000 16 H 3.407788 2.145722 1.083066 2.166165 2.499760 17 N 2.468561 1.470367 2.468825 3.738924 4.613517 18 O 3.566571 2.314977 2.721645 4.110744 4.772411 19 O 2.723028 2.315552 3.567472 4.710324 5.671300 20 H 1.082991 2.145240 3.408134 3.881231 4.967141 21 H 2.148522 3.382644 3.883616 3.402462 4.297976 16 17 18 19 20 16 H 0.000000 17 N 2.663277 0.000000 18 O 2.396716 1.231193 0.000000 19 O 3.884707 1.231155 2.180256 0.000000 20 H 4.285061 2.663967 3.885196 2.399348 0.000000 21 H 4.966352 4.614253 5.670838 4.775607 2.500972 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7884082 0.2960501 0.2767558 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.6518459132 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.15D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.001846 -0.013667 0.000744 Rot= 0.999997 0.000987 -0.000081 0.002332 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.579373242 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001736863 0.000917550 0.002487275 2 6 0.002616179 -0.003386921 -0.003969048 3 6 -0.001048812 0.005809776 0.002151694 4 6 -0.000167096 -0.003258179 -0.000693336 5 8 -0.000113368 -0.000173868 0.000131817 6 6 -0.000024511 0.000112593 -0.000389592 7 6 0.000509980 0.000021321 0.000297916 8 1 -0.000033066 -0.000047252 -0.000059752 9 1 0.000006689 0.000031488 0.000011814 10 1 -0.000013961 -0.000009435 -0.000016462 11 6 0.000212734 -0.000144157 0.000007270 12 6 -0.000402615 0.000119967 -0.000171108 13 6 0.000157611 -0.000048841 -0.000020218 14 6 0.000052226 0.000023525 0.000122971 15 1 -0.000125798 0.000066633 -0.000065802 16 1 0.000083811 -0.000018861 0.000051581 17 7 0.000349466 -0.000042281 0.000243996 18 8 -0.000139121 0.000062853 -0.000112475 19 8 -0.000067581 -0.000025593 -0.000028272 20 1 -0.000017762 -0.000024144 0.000052974 21 1 -0.000098140 0.000013824 -0.000033243 ------------------------------------------------------------------- Cartesian Forces: Max 0.005809776 RMS 0.001233769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003025194 RMS 0.000464236 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-04 DEPred=-5.48D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 1.8977D+00 8.7348D-01 Trust test= 9.31D-01 RLast= 2.91D-01 DXMaxT set to 1.13D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00848 0.01414 0.01531 0.01682 Eigenvalues --- 0.01788 0.01793 0.01951 0.02130 0.02302 Eigenvalues --- 0.02375 0.02468 0.02730 0.02735 0.04940 Eigenvalues --- 0.05251 0.10977 0.11178 0.12237 0.12516 Eigenvalues --- 0.13279 0.14915 0.15540 0.16067 0.16388 Eigenvalues --- 0.18369 0.21297 0.22220 0.22606 0.23647 Eigenvalues --- 0.25476 0.28512 0.30067 0.33379 0.34257 Eigenvalues --- 0.35058 0.35478 0.35601 0.35820 0.36191 Eigenvalues --- 0.36223 0.36455 0.37243 0.39549 0.40753 Eigenvalues --- 0.42569 0.43834 0.45356 0.47480 0.48290 Eigenvalues --- 0.49758 0.50699 0.52306 0.53997 0.86441 Eigenvalues --- 0.910511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.05427135D-06 EMin= 4.06035727D-03 Quartic linear search produced a step of -0.00299. Iteration 1 RMS(Cart)= 0.00125585 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65576 0.00025 -0.00000 0.00066 0.00066 2.65641 R2 2.62944 -0.00013 0.00000 -0.00039 -0.00039 2.62905 R3 2.05178 -0.00004 -0.00000 -0.00010 -0.00010 2.05168 R4 2.78899 -0.00037 0.00002 -0.00135 -0.00132 2.78767 R5 2.65764 0.00000 -0.00000 0.00002 0.00001 2.65765 R6 2.58366 0.00009 -0.00001 0.00034 0.00034 2.58399 R7 2.72528 0.00029 0.00000 0.00083 0.00083 2.72611 R8 2.56938 0.00001 0.00001 -0.00023 -0.00022 2.56916 R9 2.03995 0.00000 0.00000 0.00002 0.00002 2.03997 R10 2.57738 0.00026 0.00000 0.00066 0.00067 2.57804 R11 2.56837 -0.00025 0.00000 -0.00061 -0.00061 2.56776 R12 2.03940 0.00001 0.00000 -0.00001 -0.00001 2.03939 R13 2.04302 0.00003 0.00000 0.00010 0.00010 2.04312 R14 2.63275 0.00012 0.00000 0.00036 0.00036 2.63312 R15 2.04656 0.00002 0.00000 0.00004 0.00004 2.04660 R16 2.63459 0.00013 -0.00000 0.00015 0.00015 2.63473 R17 2.77859 -0.00017 0.00000 -0.00089 -0.00089 2.77771 R18 2.62744 -0.00005 0.00000 -0.00001 -0.00001 2.62743 R19 2.04670 -0.00005 -0.00000 -0.00012 -0.00012 2.04658 R20 2.05208 -0.00005 -0.00000 -0.00012 -0.00012 2.05197 R21 2.32662 0.00012 -0.00000 0.00015 0.00015 2.32677 R22 2.32655 0.00007 0.00000 0.00016 0.00016 2.32671 A1 2.11129 0.00003 -0.00000 0.00036 0.00036 2.11165 A2 2.08114 0.00008 0.00000 0.00054 0.00054 2.08168 A3 2.09073 -0.00011 -0.00000 -0.00090 -0.00090 2.08984 A4 2.10817 0.00007 -0.00000 0.00052 0.00052 2.10870 A5 2.07279 -0.00004 0.00000 -0.00065 -0.00064 2.07215 A6 2.10106 0.00002 -0.00000 0.00014 0.00014 2.10120 A7 2.21786 -0.00010 0.00001 -0.00109 -0.00108 2.21679 A8 2.22254 0.00019 -0.00000 0.00147 0.00147 2.22401 A9 1.83943 0.00000 0.00001 -0.00037 -0.00036 1.83907 A10 1.93473 -0.00005 -0.00000 0.00018 0.00018 1.93491 A11 2.32285 0.00000 0.00000 -0.00037 -0.00037 2.32248 A12 2.02540 0.00005 0.00000 0.00021 0.00022 2.02562 A13 1.86566 0.00002 0.00000 -0.00002 -0.00002 1.86564 A14 1.92854 0.00003 0.00000 0.00000 0.00001 1.92854 A15 2.01970 -0.00002 -0.00000 -0.00009 -0.00009 2.01961 A16 2.33492 -0.00001 -0.00000 0.00009 0.00009 2.33500 A17 1.85615 0.00001 -0.00000 0.00019 0.00018 1.85634 A18 2.21150 -0.00005 -0.00000 -0.00039 -0.00039 2.21111 A19 2.21514 0.00004 0.00001 0.00016 0.00016 2.21531 A20 2.07148 0.00004 -0.00000 0.00034 0.00034 2.07182 A21 2.12506 -0.00006 -0.00000 -0.00048 -0.00048 2.12458 A22 2.08652 0.00002 0.00000 0.00017 0.00017 2.08669 A23 2.12752 -0.00011 0.00000 -0.00076 -0.00076 2.12676 A24 2.07821 -0.00004 -0.00000 0.00007 0.00007 2.07828 A25 2.07744 0.00015 0.00000 0.00070 0.00070 2.07813 A26 2.07196 0.00010 -0.00000 0.00051 0.00051 2.07247 A27 2.08579 0.00004 0.00000 0.00051 0.00051 2.08630 A28 2.12543 -0.00014 -0.00000 -0.00102 -0.00102 2.12441 A29 2.11094 -0.00001 -0.00000 0.00021 0.00021 2.11115 A30 2.08204 0.00016 0.00000 0.00097 0.00097 2.08301 A31 2.09009 -0.00015 -0.00000 -0.00118 -0.00118 2.08891 A32 2.05372 0.00020 0.00000 0.00059 0.00059 2.05431 A33 2.05460 -0.00006 -0.00000 -0.00015 -0.00015 2.05444 A34 2.17487 -0.00015 -0.00000 -0.00044 -0.00044 2.17443 D1 -3.12121 -0.00059 -0.00011 0.00011 0.00000 -3.12120 D2 -0.03117 0.00053 0.00012 0.00027 0.00039 -0.03078 D3 0.01417 -0.00065 -0.00011 0.00050 0.00040 0.01456 D4 3.10420 0.00046 0.00012 0.00066 0.00079 3.10498 D5 0.01924 -0.00024 -0.00006 -0.00041 -0.00047 0.01877 D6 -3.13904 -0.00012 -0.00002 0.00130 0.00128 -3.13777 D7 -3.11610 -0.00018 -0.00006 -0.00081 -0.00087 -3.11697 D8 0.00880 -0.00005 -0.00003 0.00090 0.00088 0.00968 D9 -1.04720 0.00303 -0.00000 0.00000 0.00000 -1.04720 D10 2.19528 0.00166 -0.00032 -0.00008 -0.00039 2.19488 D11 2.14679 0.00190 -0.00024 -0.00014 -0.00037 2.14641 D12 -0.89392 0.00053 -0.00055 -0.00021 -0.00077 -0.89469 D13 0.02523 -0.00054 -0.00012 -0.00080 -0.00092 0.02431 D14 -3.13270 -0.00046 -0.00009 -0.00074 -0.00083 -3.13353 D15 3.11548 0.00057 0.00011 -0.00063 -0.00052 3.11496 D16 -0.04245 0.00065 0.00014 -0.00057 -0.00043 -0.04288 D17 -3.07770 -0.00069 -0.00016 -0.00117 -0.00132 -3.07902 D18 0.04073 -0.00067 -0.00013 0.00007 -0.00006 0.04067 D19 -0.01925 0.00045 0.00011 -0.00100 -0.00090 -0.02015 D20 3.09918 0.00047 0.00013 0.00023 0.00036 3.09955 D21 3.07952 0.00065 0.00015 0.00067 0.00083 3.08035 D22 -0.09035 0.00069 0.00019 -0.00091 -0.00072 -0.09108 D23 0.02137 -0.00047 -0.00011 0.00067 0.00056 0.02193 D24 3.13468 -0.00043 -0.00007 -0.00092 -0.00099 3.13369 D25 0.00971 -0.00024 -0.00006 0.00095 0.00089 0.01060 D26 -3.11306 -0.00026 -0.00008 -0.00004 -0.00012 -3.11319 D27 0.00478 -0.00008 -0.00001 -0.00049 -0.00051 0.00428 D28 -3.12948 0.00012 0.00002 -0.00083 -0.00082 -3.13029 D29 -0.01635 0.00035 0.00008 -0.00012 -0.00004 -0.01639 D30 -3.12959 0.00030 0.00004 0.00148 0.00153 -3.12806 D31 3.11609 0.00009 0.00004 0.00031 0.00035 3.11643 D32 0.00285 0.00005 0.00000 0.00191 0.00192 0.00477 D33 -0.00094 -0.00005 -0.00001 0.00111 0.00110 0.00016 D34 3.13534 0.00004 0.00001 0.00066 0.00067 3.13601 D35 -3.12621 -0.00017 -0.00005 -0.00056 -0.00060 -3.12682 D36 0.01006 -0.00008 -0.00002 -0.00101 -0.00103 0.00903 D37 -0.00483 0.00004 0.00002 -0.00163 -0.00161 -0.00643 D38 3.13995 0.00015 0.00003 -0.00058 -0.00054 3.13941 D39 -3.14110 -0.00005 -0.00001 -0.00117 -0.00118 3.14090 D40 0.00368 0.00006 0.00001 -0.00012 -0.00011 0.00357 D41 -3.13507 -0.00005 -0.00001 0.00079 0.00078 -3.13429 D42 0.00683 -0.00004 -0.00001 0.00093 0.00092 0.00775 D43 0.00136 0.00004 0.00001 0.00035 0.00036 0.00172 D44 -3.13993 0.00005 0.00001 0.00049 0.00050 -3.13943 D45 -0.00760 0.00026 0.00005 0.00145 0.00150 -0.00610 D46 -3.13278 0.00018 0.00002 0.00137 0.00139 -3.13139 D47 3.13073 0.00015 0.00003 0.00037 0.00041 3.13114 D48 0.00555 0.00007 0.00001 0.00029 0.00030 0.00585 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.004539 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-2.041421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013604 -0.752592 1.342207 2 6 0 -0.036667 0.242123 1.521562 3 6 0 1.166691 -0.018189 2.334147 4 6 0 1.208082 -0.363841 3.656480 5 8 0 2.492225 -0.447982 4.094948 6 6 0 3.293940 -0.136817 3.035900 7 6 0 2.544168 0.147443 1.938912 8 1 0 2.906463 0.414911 0.955987 9 1 0 4.355643 -0.170842 3.226422 10 1 0 0.442134 -0.557220 4.392183 11 6 0 -2.138005 -0.518960 0.556925 12 6 0 -2.270190 0.717548 -0.071644 13 6 0 -1.310179 1.719240 0.065828 14 6 0 -0.195914 1.472984 0.860127 15 1 0 0.556511 2.245781 0.985506 16 1 0 -1.449934 2.665892 -0.441331 17 7 0 -3.451475 0.970580 -0.908986 18 8 0 -3.538782 2.068825 -1.458776 19 8 0 -4.284512 0.069700 -1.011064 20 1 0 -2.899693 -1.275374 0.413439 21 1 0 -0.882272 -1.718110 1.821038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405714 0.000000 3 C 2.505390 1.475171 0.000000 4 C 3.231544 2.544498 1.367390 0.000000 5 O 4.467797 3.673399 2.245481 1.359543 0.000000 6 C 4.669337 3.678282 2.243149 2.188028 1.364242 7 C 3.718046 2.616077 1.442597 2.235303 2.237347 8 H 4.108425 3.001957 2.261350 3.283842 3.281654 9 H 5.719923 4.729638 3.314947 3.182663 2.074481 10 H 3.385217 3.018056 2.247454 1.079504 2.074404 11 C 1.391234 2.434213 3.785540 4.563728 5.827665 12 C 2.395682 2.784413 4.259259 5.212167 6.434248 13 C 2.797687 2.433694 3.781377 4.855270 5.948860 14 C 2.419547 1.406369 2.500605 3.628322 4.623880 15 H 3.403342 2.157281 2.704942 3.790617 4.546645 16 H 3.880390 3.424168 4.664150 5.747729 6.768653 17 N 3.739038 4.254307 5.729139 6.658501 7.898053 18 O 4.709822 4.948137 6.394010 7.390293 8.576200 19 O 4.112528 4.948546 6.396388 7.220977 8.500795 20 H 2.166389 3.424566 4.669594 5.312440 6.581099 21 H 1.085703 2.155748 2.711321 3.093941 4.262760 6 7 8 9 10 6 C 0.000000 7 C 1.358802 0.000000 8 H 2.186454 1.081175 0.000000 9 H 1.079199 2.245090 2.756466 0.000000 10 H 3.185756 3.306605 4.338824 4.101688 0.000000 11 C 5.983092 4.927143 5.145680 7.029572 4.622530 12 C 6.430110 5.248371 5.286335 7.454404 5.376568 13 C 5.784824 4.564535 4.502635 6.757463 5.193286 14 C 4.416393 3.229379 3.279245 5.386853 4.123621 15 H 4.168262 3.043483 2.979132 5.029431 4.413088 16 H 6.515417 5.287816 5.098785 7.429953 6.109929 17 N 7.892343 6.688484 6.649080 8.908173 6.752537 18 O 8.470718 7.227605 7.078678 9.449293 7.548345 19 O 8.593806 7.439037 7.463148 9.626340 7.206197 20 H 6.821635 5.829846 6.071480 7.859565 5.245374 21 H 4.627864 3.903163 4.433126 5.639584 3.116489 11 12 13 14 15 11 C 0.000000 12 C 1.393385 0.000000 13 C 2.436393 1.394241 0.000000 14 C 2.798480 2.396143 1.390374 0.000000 15 H 3.884314 3.382795 2.146528 1.085854 0.000000 16 H 3.407820 2.146050 1.083001 2.165500 2.497635 17 N 2.468365 1.469899 2.468988 3.739097 4.612937 18 O 3.566771 2.315040 2.722737 4.111825 4.772552 19 O 2.722609 2.315105 3.567539 4.710329 5.670725 20 H 1.083014 2.145534 3.408094 3.881163 4.967005 21 H 2.147745 3.382453 3.883200 3.402575 4.298912 16 17 18 19 20 16 H 0.000000 17 N 2.664385 0.000000 18 O 2.398951 1.231273 0.000000 19 O 3.885825 1.231241 2.180151 0.000000 20 H 4.285558 2.664129 3.885523 2.399199 0.000000 21 H 4.965886 4.613338 5.670546 4.774128 2.499467 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7883842 0.2960337 0.2767438 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.6370546418 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000418 -0.000042 0.000012 Rot= 1.000000 -0.000003 -0.000052 -0.000018 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) = -665.579375286 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001509208 0.001002961 0.002560017 2 6 0.002193881 -0.003308265 -0.004319521 3 6 -0.000592569 0.005657164 0.002660144 4 6 -0.000139581 -0.003334206 -0.000920007 5 8 0.000045908 -0.000010732 0.000058744 6 6 -0.000043572 0.000002274 -0.000032047 7 6 0.000074320 0.000002655 0.000001433 8 1 -0.000027274 -0.000008541 -0.000008953 9 1 0.000002604 0.000010399 0.000009160 10 1 0.000001391 -0.000008949 -0.000002811 11 6 0.000009182 0.000003287 0.000018544 12 6 -0.000071048 0.000010276 -0.000068524 13 6 0.000013592 -0.000006269 0.000022495 14 6 -0.000000088 -0.000015910 0.000004930 15 1 -0.000012135 0.000008874 -0.000016220 16 1 -0.000000975 0.000007823 -0.000000806 17 7 0.000078805 -0.000012998 0.000054860 18 8 -0.000003453 0.000030421 -0.000015610 19 8 -0.000026667 -0.000022741 -0.000007851 20 1 0.000001435 -0.000005352 -0.000000123 21 1 0.000005452 -0.000002172 0.000002146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005657164 RMS 0.001232537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003031605 RMS 0.000456636 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.04D-06 DEPred=-2.04D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-03 DXNew= 1.8977D+00 2.1362D-02 Trust test= 1.00D+00 RLast= 7.12D-03 DXMaxT set to 1.13D+00 ITU= 1 1 0 Eigenvalues --- 0.00407 0.00846 0.01418 0.01530 0.01668 Eigenvalues --- 0.01789 0.01798 0.01953 0.02131 0.02303 Eigenvalues --- 0.02375 0.02466 0.02731 0.02763 0.05022 Eigenvalues --- 0.05234 0.11122 0.11187 0.12275 0.12802 Eigenvalues --- 0.13045 0.14512 0.15541 0.16035 0.16635 Eigenvalues --- 0.18560 0.20547 0.22148 0.22606 0.23757 Eigenvalues --- 0.25471 0.28034 0.29933 0.33454 0.34486 Eigenvalues --- 0.35149 0.35480 0.35601 0.35868 0.36187 Eigenvalues --- 0.36235 0.36653 0.37313 0.39658 0.40832 Eigenvalues --- 0.42561 0.43800 0.45375 0.47363 0.48303 Eigenvalues --- 0.49738 0.50662 0.52128 0.53995 0.86267 Eigenvalues --- 0.910561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.52274652D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97930 0.02070 Iteration 1 RMS(Cart)= 0.00028884 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65641 -0.00000 -0.00001 0.00004 0.00003 2.65645 R2 2.62905 0.00000 0.00001 0.00001 0.00001 2.62906 R3 2.05168 0.00000 0.00000 -0.00000 0.00000 2.05168 R4 2.78767 0.00001 0.00003 -0.00002 0.00001 2.78768 R5 2.65765 -0.00001 -0.00000 -0.00002 -0.00002 2.65763 R6 2.58399 -0.00003 -0.00001 -0.00005 -0.00006 2.58393 R7 2.72611 0.00000 -0.00002 0.00014 0.00013 2.72624 R8 2.56916 0.00005 0.00000 0.00007 0.00007 2.56924 R9 2.03997 -0.00000 -0.00000 0.00001 0.00001 2.03997 R10 2.57804 0.00004 -0.00001 0.00009 0.00008 2.57812 R11 2.56776 -0.00001 0.00001 -0.00009 -0.00008 2.56769 R12 2.03939 0.00000 0.00000 0.00001 0.00001 2.03940 R13 2.04312 -0.00000 -0.00000 -0.00001 -0.00001 2.04311 R14 2.63312 0.00003 -0.00001 0.00004 0.00003 2.63315 R15 2.04660 0.00000 -0.00000 0.00001 0.00001 2.04661 R16 2.63473 0.00002 -0.00000 0.00004 0.00004 2.63477 R17 2.77771 -0.00006 0.00002 -0.00020 -0.00019 2.77752 R18 2.62743 -0.00000 0.00000 -0.00001 -0.00001 2.62741 R19 2.04658 0.00001 0.00000 0.00001 0.00001 2.04659 R20 2.05197 -0.00000 0.00000 -0.00001 -0.00001 2.05196 R21 2.32677 0.00003 -0.00000 0.00005 0.00004 2.32681 R22 2.32671 0.00004 -0.00000 0.00004 0.00004 2.32674 A1 2.11165 -0.00002 -0.00001 0.00003 0.00003 2.11168 A2 2.08168 0.00000 -0.00001 0.00001 -0.00000 2.08168 A3 2.08984 0.00001 0.00002 -0.00004 -0.00003 2.08981 A4 2.10870 -0.00004 -0.00001 -0.00018 -0.00019 2.10851 A5 2.07215 0.00004 0.00001 -0.00006 -0.00004 2.07211 A6 2.10120 0.00005 -0.00000 0.00023 0.00022 2.10142 A7 2.21679 0.00006 0.00002 0.00026 0.00028 2.21706 A8 2.22401 -0.00002 -0.00003 -0.00024 -0.00027 2.22374 A9 1.83907 0.00005 0.00001 -0.00004 -0.00004 1.83903 A10 1.93491 -0.00002 -0.00000 0.00008 0.00007 1.93498 A11 2.32248 0.00001 0.00001 -0.00006 -0.00005 2.32242 A12 2.02562 0.00001 -0.00000 -0.00001 -0.00001 2.02560 A13 1.86564 -0.00002 0.00000 -0.00009 -0.00009 1.86556 A14 1.92854 0.00003 -0.00000 0.00006 0.00005 1.92860 A15 2.01961 -0.00002 0.00000 -0.00008 -0.00008 2.01953 A16 2.33500 -0.00001 -0.00000 0.00003 0.00003 2.33503 A17 1.85634 -0.00003 -0.00000 0.00000 -0.00000 1.85633 A18 2.21111 -0.00001 0.00001 -0.00023 -0.00022 2.21089 A19 2.21531 0.00004 -0.00000 0.00023 0.00023 2.21553 A20 2.07182 0.00000 -0.00001 0.00004 0.00004 2.07186 A21 2.12458 -0.00001 0.00001 -0.00008 -0.00007 2.12450 A22 2.08669 0.00000 -0.00000 0.00004 0.00004 2.08673 A23 2.12676 -0.00001 0.00002 -0.00012 -0.00010 2.12666 A24 2.07828 0.00002 -0.00000 0.00009 0.00009 2.07837 A25 2.07813 -0.00001 -0.00001 0.00003 0.00001 2.07815 A26 2.07247 0.00001 -0.00001 0.00009 0.00008 2.07255 A27 2.08630 -0.00001 -0.00001 -0.00001 -0.00003 2.08627 A28 2.12441 -0.00001 0.00002 -0.00007 -0.00005 2.12435 A29 2.11115 -0.00002 -0.00000 0.00001 0.00001 2.11116 A30 2.08301 0.00003 -0.00002 0.00017 0.00015 2.08317 A31 2.08891 -0.00001 0.00002 -0.00018 -0.00016 2.08875 A32 2.05431 -0.00000 -0.00001 0.00003 0.00002 2.05433 A33 2.05444 0.00001 0.00000 0.00001 0.00001 2.05445 A34 2.17443 -0.00001 0.00001 -0.00004 -0.00003 2.17440 D1 -3.12120 -0.00059 -0.00000 0.00017 0.00017 -3.12103 D2 -0.03078 0.00051 -0.00001 0.00008 0.00007 -0.03071 D3 0.01456 -0.00066 -0.00001 0.00009 0.00008 0.01464 D4 3.10498 0.00044 -0.00002 -0.00001 -0.00002 3.10496 D5 0.01877 -0.00022 0.00001 -0.00003 -0.00002 0.01875 D6 -3.13777 -0.00015 -0.00003 -0.00007 -0.00009 -3.13786 D7 -3.11697 -0.00015 0.00002 0.00006 0.00007 -3.11690 D8 0.00968 -0.00007 -0.00002 0.00001 -0.00000 0.00968 D9 -1.04720 0.00303 -0.00000 0.00000 0.00000 -1.04720 D10 2.19488 0.00166 0.00001 0.00038 0.00039 2.19527 D11 2.14641 0.00191 0.00001 0.00011 0.00011 2.14653 D12 -0.89469 0.00054 0.00002 0.00048 0.00050 -0.89419 D13 0.02431 -0.00051 0.00002 -0.00003 -0.00001 0.02430 D14 -3.13353 -0.00044 0.00002 0.00001 0.00003 -3.13350 D15 3.11496 0.00058 0.00001 -0.00014 -0.00013 3.11484 D16 -0.04288 0.00066 0.00001 -0.00009 -0.00008 -0.04296 D17 -3.07902 -0.00063 0.00003 0.00036 0.00039 -3.07864 D18 0.04067 -0.00066 0.00000 0.00061 0.00062 0.04129 D19 -0.02015 0.00049 0.00002 0.00004 0.00006 -0.02010 D20 3.09955 0.00046 -0.00001 0.00029 0.00028 3.09983 D21 3.08035 0.00063 -0.00002 -0.00037 -0.00039 3.07996 D22 -0.09108 0.00071 0.00001 -0.00042 -0.00041 -0.09148 D23 0.02193 -0.00050 -0.00001 -0.00008 -0.00009 0.02184 D24 3.13369 -0.00043 0.00002 -0.00013 -0.00011 3.13358 D25 0.01060 -0.00030 -0.00002 0.00002 0.00000 0.01060 D26 -3.11319 -0.00027 0.00000 -0.00018 -0.00018 -3.11337 D27 0.00428 -0.00004 0.00001 -0.00008 -0.00007 0.00421 D28 -3.13029 0.00015 0.00002 -0.00020 -0.00019 -3.13048 D29 -0.01639 0.00034 0.00000 0.00010 0.00010 -0.01629 D30 -3.12806 0.00027 -0.00003 0.00016 0.00013 -3.12793 D31 3.11643 0.00010 -0.00001 0.00026 0.00025 3.11668 D32 0.00477 0.00003 -0.00004 0.00032 0.00028 0.00505 D33 0.00016 -0.00008 -0.00002 -0.00007 -0.00009 0.00007 D34 3.13601 0.00001 -0.00001 0.00000 -0.00001 3.13600 D35 -3.12682 -0.00016 0.00001 -0.00003 -0.00001 -3.12683 D36 0.00903 -0.00006 0.00002 0.00005 0.00007 0.00910 D37 -0.00643 0.00009 0.00003 0.00011 0.00015 -0.00629 D38 3.13941 0.00016 0.00001 0.00009 0.00010 3.13951 D39 3.14090 -0.00001 0.00002 0.00004 0.00006 3.14097 D40 0.00357 0.00006 0.00000 0.00001 0.00001 0.00358 D41 -3.13429 -0.00005 -0.00002 -0.00020 -0.00021 -3.13450 D42 0.00775 -0.00005 -0.00002 -0.00021 -0.00023 0.00752 D43 0.00172 0.00005 -0.00001 -0.00012 -0.00013 0.00159 D44 -3.13943 0.00005 -0.00001 -0.00014 -0.00015 -3.13957 D45 -0.00610 0.00022 -0.00003 -0.00006 -0.00009 -0.00619 D46 -3.13139 0.00014 -0.00003 -0.00011 -0.00014 -3.13153 D47 3.13114 0.00014 -0.00001 -0.00003 -0.00004 3.13110 D48 0.00585 0.00007 -0.00001 -0.00008 -0.00009 0.00576 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-7.795251D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4057 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3912 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4752 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4064 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3674 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4426 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3595 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3642 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3588 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0792 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0812 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3934 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3942 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4699 -DE/DX = -0.0001 ! ! R18 R(13,14) 1.3904 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2313 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2312 -DE/DX = 0.0 ! ! A1 A(2,1,11) 120.9886 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.2717 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.7388 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8194 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.7255 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.3896 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 127.0125 -DE/DX = 0.0001 ! ! A8 A(2,3,7) 127.4264 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.3709 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 110.8621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.0681 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0594 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8935 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4973 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7152 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.7858 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.3603 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.6873 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.9278 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.7066 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.7293 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5587 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.8544 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.0766 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.0682 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.744 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.536 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.7195 -DE/DX = 0.0 ! ! A29 A(2,14,13) 120.9601 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.3479 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.6855 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7034 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7109 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5856 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -178.8317 -DE/DX = -0.0006 ! ! D2 D(11,1,2,14) -1.7636 -DE/DX = 0.0005 ! ! D3 D(21,1,2,3) 0.8344 -DE/DX = -0.0007 ! ! D4 D(21,1,2,14) 177.9025 -DE/DX = 0.0004 ! ! D5 D(2,1,11,12) 1.0753 -DE/DX = -0.0002 ! ! D6 D(2,1,11,20) -179.7808 -DE/DX = -0.0001 ! ! D7 D(21,1,11,12) -178.5892 -DE/DX = -0.0001 ! ! D8 D(21,1,11,20) 0.5546 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -60.0001 -DE/DX = 0.003 ! ! D10 D(1,2,3,7) 125.7576 -DE/DX = 0.0017 ! ! D11 D(14,2,3,4) 122.9805 -DE/DX = 0.0019 ! ! D12 D(14,2,3,7) -51.2618 -DE/DX = 0.0005 ! ! D13 D(1,2,14,13) 1.3931 -DE/DX = -0.0005 ! ! D14 D(1,2,14,15) -179.5378 -DE/DX = -0.0004 ! ! D15 D(3,2,14,13) 178.4742 -DE/DX = 0.0006 ! ! D16 D(3,2,14,15) -2.4566 -DE/DX = 0.0007 ! ! D17 D(2,3,4,5) -176.4151 -DE/DX = -0.0006 ! ! D18 D(2,3,4,10) 2.3303 -DE/DX = -0.0007 ! ! D19 D(7,3,4,5) -1.1546 -DE/DX = 0.0005 ! ! D20 D(7,3,4,10) 177.5909 -DE/DX = 0.0005 ! ! D21 D(2,3,7,6) 176.4911 -DE/DX = 0.0006 ! ! D22 D(2,3,7,8) -5.2182 -DE/DX = 0.0007 ! ! D23 D(4,3,7,6) 1.2567 -DE/DX = -0.0005 ! ! D24 D(4,3,7,8) 179.5474 -DE/DX = -0.0004 ! ! D25 D(3,4,5,6) 0.6074 -DE/DX = -0.0003 ! ! D26 D(10,4,5,6) -178.3724 -DE/DX = -0.0003 ! ! D27 D(4,5,6,7) 0.2451 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.3525 -DE/DX = 0.0001 ! ! D29 D(5,6,7,3) -0.9392 -DE/DX = 0.0003 ! ! D30 D(5,6,7,8) -179.2245 -DE/DX = 0.0003 ! ! D31 D(9,6,7,3) 178.5585 -DE/DX = 0.0001 ! ! D32 D(9,6,7,8) 0.2733 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) 0.0094 -DE/DX = -0.0001 ! ! D34 D(1,11,12,17) 179.6801 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.1535 -DE/DX = -0.0002 ! ! D36 D(20,11,12,17) 0.5173 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) -0.3687 -DE/DX = 0.0001 ! ! D38 D(11,12,13,16) 179.8751 -DE/DX = 0.0002 ! ! D39 D(17,12,13,14) 179.9605 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.2043 -DE/DX = 0.0001 ! ! D41 D(11,12,17,18) -179.5816 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.4441 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.0985 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.8758 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.3495 -DE/DX = 0.0002 ! ! D46 D(12,13,14,15) -179.4155 -DE/DX = 0.0001 ! ! D47 D(16,13,14,2) 179.4012 -DE/DX = 0.0001 ! ! D48 D(16,13,14,15) 0.3352 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02947138 RMS(Int)= 0.01560028 Iteration 2 RMS(Cart)= 0.00147264 RMS(Int)= 0.01558339 Iteration 3 RMS(Cart)= 0.00001598 RMS(Int)= 0.01558339 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01558339 Iteration 1 RMS(Cart)= 0.01768265 RMS(Int)= 0.00897336 Iteration 2 RMS(Cart)= 0.01015946 RMS(Int)= 0.01000865 Iteration 3 RMS(Cart)= 0.00584232 RMS(Int)= 0.01137269 Iteration 4 RMS(Cart)= 0.00336152 RMS(Int)= 0.01233097 Iteration 5 RMS(Cart)= 0.00193475 RMS(Int)= 0.01292657 Iteration 6 RMS(Cart)= 0.00111377 RMS(Int)= 0.01328194 Iteration 7 RMS(Cart)= 0.00064123 RMS(Int)= 0.01349032 Iteration 8 RMS(Cart)= 0.00036920 RMS(Int)= 0.01361149 Iteration 9 RMS(Cart)= 0.00021258 RMS(Int)= 0.01368164 Iteration 10 RMS(Cart)= 0.00012240 RMS(Int)= 0.01372216 Iteration 11 RMS(Cart)= 0.00007048 RMS(Int)= 0.01374554 Iteration 12 RMS(Cart)= 0.00004058 RMS(Int)= 0.01375901 Iteration 13 RMS(Cart)= 0.00002337 RMS(Int)= 0.01376677 Iteration 14 RMS(Cart)= 0.00001346 RMS(Int)= 0.01377124 Iteration 15 RMS(Cart)= 0.00000775 RMS(Int)= 0.01377381 Iteration 16 RMS(Cart)= 0.00000446 RMS(Int)= 0.01377530 Iteration 17 RMS(Cart)= 0.00000257 RMS(Int)= 0.01377615 Iteration 18 RMS(Cart)= 0.00000148 RMS(Int)= 0.01377664 Iteration 19 RMS(Cart)= 0.00000085 RMS(Int)= 0.01377693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020369 -0.726823 1.373387 2 6 0 -0.010956 0.245458 1.483757 3 6 0 1.177635 0.008386 2.324785 4 6 0 1.197318 -0.455224 3.611128 5 8 0 2.472205 -0.527202 4.078462 6 6 0 3.289871 -0.112693 3.066842 7 6 0 2.559513 0.221618 1.970578 8 1 0 2.938009 0.556176 1.014425 9 1 0 4.347338 -0.133842 3.281469 10 1 0 0.420433 -0.744559 4.303276 11 6 0 -2.154058 -0.497377 0.600321 12 6 0 -2.271892 0.718262 -0.070720 13 6 0 -1.291639 1.706022 0.018029 14 6 0 -0.168036 1.464621 0.800604 15 1 0 0.595675 2.230695 0.895677 16 1 0 -1.425680 2.640417 -0.512927 17 7 0 -3.463611 0.966890 -0.894327 18 8 0 -3.539756 2.047686 -1.479410 19 8 0 -4.316028 0.080057 -0.950507 20 1 0 -2.936356 -1.240059 0.502331 21 1 0 -0.904986 -1.673409 1.892633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405854 0.000000 3 C 2.505376 1.475222 0.000000 4 C 3.162180 2.544914 1.367479 0.000000 5 O 4.422143 3.673635 2.244582 1.359750 0.000000 6 C 4.671521 3.678300 2.242063 2.189145 1.365200 7 C 3.751230 2.616270 1.442399 2.237207 2.238645 8 H 4.176564 3.002201 2.261865 3.285697 3.283140 9 H 5.727537 4.729732 3.313984 3.183487 2.075103 10 H 3.265037 3.019258 2.248267 1.079969 2.075465 11 C 1.391233 2.434164 3.785467 4.505381 5.787977 12 C 2.395836 2.784201 4.259297 5.193119 6.424434 13 C 2.798092 2.433465 3.781588 4.876089 5.970002 14 C 2.420119 1.406318 2.500915 3.667293 4.656456 15 H 3.403927 2.157546 2.705492 3.866499 4.610584 16 H 3.880820 3.424035 4.664487 5.785407 6.805011 17 N 3.739068 4.254007 5.729100 6.636701 7.886372 18 O 4.709954 4.947809 6.394093 7.390399 8.582754 19 O 4.112531 4.948398 6.396328 7.175794 8.469912 20 H 2.166370 3.424606 4.669570 5.231428 6.522991 21 H 1.085796 2.156042 2.711549 2.976051 4.182949 6 7 8 9 10 6 C 0.000000 7 C 1.359037 0.000000 8 H 2.187146 1.081396 0.000000 9 H 1.079235 2.245241 2.757140 0.000000 10 H 3.187741 3.309175 4.341271 4.103370 0.000000 11 C 5.988996 4.961080 5.216378 7.041936 4.516745 12 C 6.439564 5.268398 5.324178 7.468431 5.340440 13 C 5.795965 4.565881 4.494983 6.770022 5.224928 14 C 4.425028 3.217672 3.243224 5.394291 4.182760 15 H 4.179009 3.008066 2.881778 5.035674 4.527094 16 H 6.529225 5.282058 5.071355 7.444574 6.169441 17 N 7.903536 6.711269 6.692739 8.925235 6.710435 18 O 8.484070 7.241410 7.099665 9.467380 7.544480 19 O 8.603833 7.471669 7.530517 9.644132 7.121537 20 H 6.827413 5.873400 6.164159 7.873978 5.095168 21 H 4.627248 3.949677 4.528896 5.646772 2.903566 11 12 13 14 15 11 C 0.000000 12 C 1.393542 0.000000 13 C 2.436760 1.394432 0.000000 14 C 2.798899 2.396344 1.390389 0.000000 15 H 3.884668 3.382945 2.146509 1.085893 0.000000 16 H 3.408168 2.146229 1.083040 2.165532 2.497581 17 N 2.468396 1.469810 2.469043 3.739164 4.612930 18 O 3.566902 2.315007 2.722699 4.111803 4.772454 19 O 2.722611 2.315129 3.567738 4.710546 5.670843 20 H 1.083129 2.145909 3.408671 3.881734 4.967505 21 H 2.147860 3.382791 3.883837 3.403359 4.299759 16 17 18 19 20 16 H 0.000000 17 N 2.664456 0.000000 18 O 2.398904 1.231357 0.000000 19 O 3.886005 1.231358 2.180344 0.000000 20 H 4.286139 2.664447 3.885957 2.399363 0.000000 21 H 4.966581 4.613555 5.670911 4.774233 2.499439 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7865233 0.2971900 0.2757841 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.7296428557 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.010389 -0.014066 -0.002403 Rot= 0.999997 0.000988 -0.001261 0.001582 Ang= 0.26 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) = -665.580391093 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000875492 0.000287604 0.000515508 2 6 0.000356541 0.000235222 0.003030665 3 6 -0.001358066 -0.001119122 -0.002712886 4 6 0.000369783 -0.000925459 0.000052407 5 8 0.000015623 -0.000154766 -0.000464244 6 6 -0.000183129 -0.001179709 -0.000534020 7 6 0.000113247 0.002408928 0.001747727 8 1 -0.000055926 0.000487223 0.000390082 9 1 -0.000050100 0.000069551 0.000091225 10 1 0.000291638 0.000797500 0.000074047 11 6 0.000341565 -0.000070603 0.000391831 12 6 -0.000240219 0.000182013 -0.000282717 13 6 0.000179502 -0.000110552 0.000075252 14 6 0.000801920 -0.000784856 -0.002022800 15 1 -0.000010498 -0.000017302 -0.000138006 16 1 -0.000047509 -0.000004851 0.000061870 17 7 0.000248938 -0.000058938 0.000144830 18 8 -0.000044005 0.000005031 -0.000023771 19 8 -0.000013247 0.000017381 -0.000020750 20 1 0.000035586 0.000092973 0.000037602 21 1 0.000123848 -0.000157267 -0.000413853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030665 RMS 0.000797567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125565 RMS 0.000440413 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 27 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00407 0.00845 0.01418 0.01530 0.01668 Eigenvalues --- 0.01788 0.01798 0.01950 0.02131 0.02302 Eigenvalues --- 0.02373 0.02465 0.02731 0.02763 0.05021 Eigenvalues --- 0.05233 0.11123 0.11188 0.12274 0.12863 Eigenvalues --- 0.13078 0.14513 0.15547 0.16036 0.16657 Eigenvalues --- 0.18607 0.20546 0.22151 0.22607 0.23768 Eigenvalues --- 0.25472 0.28034 0.29937 0.33457 0.34485 Eigenvalues --- 0.35150 0.35481 0.35601 0.35869 0.36187 Eigenvalues --- 0.36235 0.36654 0.37312 0.39658 0.40842 Eigenvalues --- 0.42565 0.43804 0.45381 0.47362 0.48304 Eigenvalues --- 0.49740 0.50660 0.52130 0.53997 0.86267 Eigenvalues --- 0.910561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.58712530D-04 EMin= 4.06526604D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04494392 RMS(Int)= 0.00088311 Iteration 2 RMS(Cart)= 0.00178755 RMS(Int)= 0.00017476 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00017476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017476 Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000572 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000620 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65668 0.00021 0.00000 0.00152 0.00157 2.65825 R2 2.62905 -0.00038 0.00000 -0.00146 -0.00147 2.62758 R3 2.05186 -0.00005 0.00000 -0.00003 -0.00003 2.05182 R4 2.78777 -0.00153 0.00000 -0.00860 -0.00860 2.77916 R5 2.65756 0.00023 0.00000 0.00130 0.00135 2.65891 R6 2.58416 0.00022 0.00000 0.00212 0.00221 2.58638 R7 2.72574 0.00011 0.00000 0.00103 0.00112 2.72686 R8 2.56956 -0.00029 0.00000 -0.00212 -0.00214 2.56741 R9 2.04085 -0.00038 0.00000 -0.00087 -0.00087 2.03998 R10 2.57985 -0.00054 0.00000 -0.00011 -0.00023 2.57963 R11 2.56821 -0.00040 0.00000 -0.00153 -0.00158 2.56663 R12 2.03946 -0.00003 0.00000 -0.00015 -0.00015 2.03931 R13 2.04354 -0.00021 0.00000 -0.00043 -0.00043 2.04311 R14 2.63341 0.00008 0.00000 0.00050 0.00044 2.63386 R15 2.04682 -0.00009 0.00000 -0.00021 -0.00021 2.04660 R16 2.63509 -0.00014 0.00000 0.00014 0.00009 2.63518 R17 2.77754 -0.00022 0.00000 -0.00215 -0.00215 2.77539 R18 2.62745 -0.00020 0.00000 -0.00106 -0.00106 2.62640 R19 2.04665 -0.00003 0.00000 -0.00006 -0.00006 2.04658 R20 2.05204 -0.00003 0.00000 -0.00003 -0.00003 2.05201 R21 2.32693 0.00002 0.00000 0.00034 0.00034 2.32726 R22 2.32693 -0.00000 0.00000 0.00026 0.00026 2.32719 A1 2.11140 0.00001 0.00000 0.00068 0.00075 2.11215 A2 2.08183 0.00009 0.00000 0.00068 0.00064 2.08247 A3 2.08990 -0.00010 0.00000 -0.00137 -0.00140 2.08850 A4 2.10844 0.00009 0.00000 0.00166 0.00097 2.10941 A5 2.07284 -0.00021 0.00000 -0.00172 -0.00222 2.07063 A6 2.10163 0.00013 0.00000 0.00149 0.00080 2.10243 A7 2.21725 0.00003 0.00000 0.00018 -0.00068 2.21656 A8 2.22451 0.00057 0.00000 0.00233 0.00146 2.22597 A9 1.84141 -0.00060 0.00000 -0.00286 -0.00340 1.83802 A10 1.93343 0.00024 0.00000 0.00186 0.00195 1.93539 A11 2.32313 -0.00003 0.00000 -0.00085 -0.00091 2.32222 A12 2.02641 -0.00021 0.00000 -0.00115 -0.00121 2.02520 A13 1.86586 0.00004 0.00000 -0.00012 -0.00025 1.86562 A14 1.92895 -0.00002 0.00000 -0.00022 -0.00035 1.92861 A15 2.01921 -0.00005 0.00000 -0.00028 -0.00026 2.01896 A16 2.33479 0.00009 0.00000 0.00077 0.00080 2.33558 A17 1.85501 0.00034 0.00000 0.00183 0.00190 1.85691 A18 2.21203 -0.00012 0.00000 -0.00033 -0.00038 2.21164 A19 2.21584 -0.00024 0.00000 -0.00174 -0.00179 2.21404 A20 2.07185 0.00016 0.00000 0.00102 0.00098 2.07282 A21 2.12438 -0.00006 0.00000 -0.00061 -0.00060 2.12378 A22 2.08692 -0.00010 0.00000 -0.00048 -0.00047 2.08645 A23 2.12685 -0.00009 0.00000 -0.00147 -0.00156 2.12529 A24 2.07824 0.00004 0.00000 0.00077 0.00080 2.07905 A25 2.07809 0.00005 0.00000 0.00071 0.00074 2.07883 A26 2.07251 0.00004 0.00000 0.00099 0.00096 2.07347 A27 2.08626 -0.00004 0.00000 -0.00041 -0.00040 2.08586 A28 2.12438 0.00000 0.00000 -0.00055 -0.00054 2.12384 A29 2.11087 0.00010 0.00000 0.00073 0.00080 2.11167 A30 2.08347 0.00003 0.00000 0.00057 0.00052 2.08399 A31 2.08880 -0.00013 0.00000 -0.00138 -0.00143 2.08737 A32 2.05428 0.00005 0.00000 0.00032 0.00032 2.05459 A33 2.05445 0.00001 0.00000 0.00016 0.00016 2.05461 A34 2.17446 -0.00006 0.00000 -0.00048 -0.00048 2.17398 D1 3.12136 0.00020 0.00000 0.03088 0.03085 -3.13098 D2 0.00466 -0.00037 0.00000 -0.03468 -0.03464 -0.02998 D3 -0.03111 0.00011 0.00000 0.02926 0.02923 -0.00188 D4 3.13538 -0.00046 0.00000 -0.03630 -0.03626 3.09912 D5 0.00342 0.00018 0.00000 0.01618 0.01619 0.01962 D6 3.13544 0.00009 0.00000 0.00821 0.00822 -3.13953 D7 -3.12725 0.00027 0.00000 0.01780 0.01781 -3.10944 D8 0.00477 0.00018 0.00000 0.00983 0.00983 0.01460 D9 -0.83776 0.00105 0.00000 0.00000 -0.00000 -0.83776 D10 2.31010 0.00156 0.00000 0.08335 0.08337 2.39347 D11 2.27853 0.00161 0.00000 0.06659 0.06663 2.34516 D12 -0.85680 0.00213 0.00000 0.14994 0.15000 -0.70679 D13 -0.01103 0.00034 0.00000 0.03296 0.03292 0.02189 D14 3.11935 0.00030 0.00000 0.02495 0.02490 -3.13894 D15 -3.12783 -0.00022 0.00000 -0.03233 -0.03229 3.12306 D16 0.00255 -0.00026 0.00000 -0.04035 -0.04032 -0.03777 D17 -3.12294 -0.00041 0.00000 0.03726 0.03716 -3.08579 D18 -0.00519 -0.00025 0.00000 0.02949 0.02941 0.02422 D19 0.01348 -0.00083 0.00000 -0.03138 -0.03134 -0.01786 D20 3.13124 -0.00067 0.00000 -0.03916 -0.03909 3.09215 D21 3.12432 0.00052 0.00000 -0.03645 -0.03646 3.08786 D22 -0.04236 0.00016 0.00000 -0.04626 -0.04626 -0.08863 D23 -0.01207 0.00094 0.00000 0.03258 0.03254 0.02046 D24 3.10442 0.00059 0.00000 0.02278 0.02274 3.12716 D25 -0.00968 0.00039 0.00000 0.01805 0.01805 0.00837 D26 -3.13189 0.00026 0.00000 0.02437 0.02436 -3.10753 D27 0.00149 0.00025 0.00000 0.00401 0.00402 0.00551 D28 -3.12008 -0.00020 0.00000 -0.00768 -0.00768 -3.12777 D29 0.00664 -0.00074 0.00000 -0.02286 -0.02288 -0.01624 D30 -3.10979 -0.00038 0.00000 -0.01305 -0.01309 -3.12288 D31 3.12325 -0.00018 0.00000 -0.00829 -0.00829 3.11496 D32 0.00682 0.00017 0.00000 0.00151 0.00150 0.00832 D33 -0.00551 0.00004 0.00000 0.00475 0.00476 -0.00075 D34 3.13709 -0.00003 0.00000 -0.00236 -0.00236 3.13472 D35 -3.13773 0.00013 0.00000 0.01255 0.01256 -3.12517 D36 0.00486 0.00006 0.00000 0.00544 0.00544 0.01030 D37 -0.00069 -0.00006 0.00000 -0.00641 -0.00642 -0.00710 D38 -3.13280 -0.00007 0.00000 -0.00996 -0.00997 3.14041 D39 3.13990 0.00001 0.00000 0.00070 0.00070 3.14061 D40 0.00779 -0.00000 0.00000 -0.00285 -0.00285 0.00494 D41 -3.13774 0.00003 0.00000 0.00363 0.00364 -3.13410 D42 0.00429 0.00003 0.00000 0.00383 0.00384 0.00812 D43 0.00483 -0.00004 0.00000 -0.00328 -0.00329 0.00154 D44 -3.13634 -0.00004 0.00000 -0.00308 -0.00309 -3.13942 D45 0.00907 -0.00013 0.00000 -0.01283 -0.01283 -0.00376 D46 -3.12127 -0.00009 0.00000 -0.00480 -0.00481 -3.12608 D47 3.14098 -0.00012 0.00000 -0.00920 -0.00920 3.13178 D48 0.01063 -0.00008 0.00000 -0.00117 -0.00117 0.00946 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.207196 0.001800 NO RMS Displacement 0.044548 0.001200 NO Predicted change in Energy=-4.011990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047423 -0.724552 1.398951 2 6 0 -0.027153 0.237516 1.509584 3 6 0 1.171335 -0.023764 2.320897 4 6 0 1.210498 -0.512488 3.598715 5 8 0 2.487457 -0.560334 4.060152 6 6 0 3.287761 -0.082485 3.062847 7 6 0 2.542822 0.272566 1.984091 8 1 0 2.907411 0.665819 1.045287 9 1 0 4.345336 -0.070417 3.277250 10 1 0 0.444666 -0.830232 4.290006 11 6 0 -2.176105 -0.485950 0.622732 12 6 0 -2.271860 0.720487 -0.068609 13 6 0 -1.269615 1.687625 0.000084 14 6 0 -0.151800 1.438738 0.787595 15 1 0 0.629701 2.188981 0.861935 16 1 0 -1.381368 2.611928 -0.553157 17 7 0 -3.456624 0.977017 -0.897780 18 8 0 -3.510806 2.047794 -1.503732 19 8 0 -4.326951 0.106681 -0.938121 20 1 0 -2.968879 -1.218140 0.531457 21 1 0 -0.943770 -1.671689 1.919628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406686 0.000000 3 C 2.502792 1.470669 0.000000 4 C 3.159452 2.541408 1.368651 0.000000 5 O 4.427678 3.669500 2.246129 1.358617 0.000000 6 C 4.687709 3.674735 2.243479 2.187940 1.365080 7 C 3.771801 2.613647 1.442992 2.235712 2.237593 8 H 4.207008 3.001779 2.262005 3.284497 3.281650 9 H 5.747847 4.726323 3.315279 3.182134 2.074770 10 H 3.255103 3.015534 2.248517 1.079510 2.073324 11 C 1.390458 2.434729 3.781896 4.508466 5.793981 12 C 2.396064 2.786156 4.256670 5.205412 6.429485 13 C 2.797284 2.434156 3.777997 4.893016 5.971019 14 C 2.419860 1.407032 2.498122 3.683142 4.655277 15 H 3.404380 2.158500 2.705213 3.889117 4.608535 16 H 3.879993 3.424417 4.660832 5.806702 6.805416 17 N 3.738256 4.254824 5.725333 6.649745 7.891555 18 O 4.709536 4.949042 6.390742 7.408153 8.587101 19 O 4.111954 4.949409 6.392915 7.185374 8.477253 20 H 2.165219 3.424824 4.665833 5.231942 6.531157 21 H 1.085779 2.157171 2.711151 2.967145 4.194076 6 7 8 9 10 6 C 0.000000 7 C 1.358201 0.000000 8 H 2.185217 1.081169 0.000000 9 H 1.079157 2.244763 2.755238 0.000000 10 H 3.185629 3.306912 4.339526 4.101002 0.000000 11 C 5.997565 4.969599 5.229461 7.053250 4.520606 12 C 6.431187 5.253130 5.297981 7.457050 5.364865 13 C 5.769184 4.524748 4.425390 6.734850 5.261349 14 C 4.395620 3.170575 3.165846 5.357254 4.215552 15 H 4.131447 2.931196 2.746198 4.974392 4.571822 16 H 6.491234 5.225850 4.973529 7.393385 6.216035 17 N 7.892771 6.692889 6.661327 8.910588 6.737903 18 O 8.462402 7.208519 7.042787 9.437351 7.582625 19 O 8.603916 7.467303 7.522136 9.644133 7.139990 20 H 6.844209 5.891621 6.192262 7.896481 5.092098 21 H 4.662443 3.992569 4.589119 5.690506 2.873064 11 12 13 14 15 11 C 0.000000 12 C 1.393777 0.000000 13 C 2.435948 1.394478 0.000000 14 C 2.798109 2.396586 1.389830 0.000000 15 H 3.883944 3.382520 2.145121 1.085879 0.000000 16 H 3.407517 2.145999 1.083006 2.164677 2.495148 17 N 2.468188 1.468671 2.468629 3.738386 4.611236 18 O 3.566950 2.314370 2.722889 4.111453 4.770755 19 O 2.722795 2.314349 3.567481 4.710028 5.669618 20 H 1.083016 2.145738 3.407833 3.880792 4.966635 21 H 2.146291 3.382221 3.882758 3.403450 4.301081 16 17 18 19 20 16 H 0.000000 17 N 2.664280 0.000000 18 O 2.399239 1.231535 0.000000 19 O 3.885991 1.231496 2.180351 0.000000 20 H 4.285557 2.664456 3.886130 2.399827 0.000000 21 H 4.965434 4.611709 5.669535 4.772341 2.496757 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7878286 0.2980359 0.2753763 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.0187401898 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.002208 -0.010387 -0.000582 Rot= 0.999998 0.000604 -0.000294 0.001773 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.580756962 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001267844 0.001045913 0.001984559 2 6 0.001882574 -0.002916833 -0.003762800 3 6 -0.000635343 0.004794644 0.002670132 4 6 0.000067516 -0.002640521 -0.001050364 5 8 0.000043174 -0.000009982 -0.000030357 6 6 0.000002360 -0.000038005 0.000054257 7 6 -0.000025580 -0.000108279 0.000006865 8 1 0.000059779 -0.000031602 0.000037611 9 1 -0.000000699 0.000023999 -0.000002170 10 1 0.000033272 -0.000020536 0.000027375 11 6 0.000086179 -0.000133759 0.000079781 12 6 0.000048115 0.000124988 -0.000044403 13 6 -0.000097438 -0.000004452 -0.000007978 14 6 -0.000082012 -0.000080763 0.000050021 15 1 -0.000055430 -0.000008619 -0.000005474 16 1 -0.000006821 -0.000000167 -0.000012124 17 7 0.000008523 0.000010709 0.000002740 18 8 0.000004768 0.000004525 0.000000083 19 8 -0.000017891 -0.000022090 0.000000470 20 1 -0.000021504 0.000019891 -0.000006434 21 1 -0.000025697 -0.000009062 0.000008211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004794644 RMS 0.001065804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002494869 RMS 0.000379314 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 27 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-04 DEPred=-4.01D-04 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.8977D+00 7.0818D-01 Trust test= 9.12D-01 RLast= 2.36D-01 DXMaxT set to 1.13D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00924 0.01421 0.01540 0.01676 Eigenvalues --- 0.01789 0.01799 0.01966 0.02133 0.02303 Eigenvalues --- 0.02375 0.02466 0.02732 0.02763 0.04991 Eigenvalues --- 0.05234 0.11118 0.11186 0.12274 0.12813 Eigenvalues --- 0.13047 0.14508 0.15539 0.16034 0.16628 Eigenvalues --- 0.18598 0.20520 0.22145 0.22606 0.23751 Eigenvalues --- 0.25472 0.28035 0.29933 0.33490 0.34493 Eigenvalues --- 0.35149 0.35480 0.35601 0.35869 0.36186 Eigenvalues --- 0.36236 0.36656 0.37313 0.39658 0.40841 Eigenvalues --- 0.42558 0.43796 0.45376 0.47363 0.48301 Eigenvalues --- 0.49728 0.50656 0.52128 0.53994 0.86268 Eigenvalues --- 0.910561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75018927D-06 EMin= 4.06525140D-03 Quartic linear search produced a step of -0.04271. Iteration 1 RMS(Cart)= 0.00354754 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000699 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65825 0.00008 -0.00007 0.00033 0.00026 2.65851 R2 2.62758 -0.00007 0.00006 -0.00028 -0.00022 2.62737 R3 2.05182 0.00001 0.00000 0.00005 0.00005 2.05187 R4 2.77916 0.00022 0.00037 0.00029 0.00066 2.77982 R5 2.65891 -0.00002 -0.00006 -0.00021 -0.00027 2.65864 R6 2.58638 0.00003 -0.00009 0.00016 0.00006 2.58643 R7 2.72686 0.00003 -0.00005 0.00003 -0.00002 2.72684 R8 2.56741 0.00002 0.00009 0.00004 0.00013 2.56754 R9 2.03998 0.00000 0.00004 -0.00003 0.00000 2.03998 R10 2.57963 -0.00006 0.00001 -0.00019 -0.00018 2.57945 R11 2.56663 0.00002 0.00007 -0.00003 0.00004 2.56667 R12 2.03931 -0.00000 0.00001 -0.00001 0.00000 2.03931 R13 2.04311 -0.00002 0.00002 -0.00006 -0.00004 2.04307 R14 2.63386 0.00006 -0.00002 0.00024 0.00023 2.63408 R15 2.04660 0.00000 0.00001 0.00000 0.00001 2.04661 R16 2.63518 -0.00009 -0.00000 -0.00028 -0.00029 2.63490 R17 2.77539 0.00000 0.00009 -0.00009 0.00000 2.77539 R18 2.62640 0.00006 0.00005 0.00020 0.00025 2.62664 R19 2.04658 0.00001 0.00000 0.00001 0.00001 2.04660 R20 2.05201 -0.00005 0.00000 -0.00010 -0.00010 2.05191 R21 2.32726 0.00000 -0.00001 -0.00001 -0.00003 2.32724 R22 2.32719 0.00003 -0.00001 0.00004 0.00003 2.32722 A1 2.11215 0.00005 -0.00003 0.00027 0.00024 2.11238 A2 2.08247 -0.00000 -0.00003 0.00006 0.00004 2.08251 A3 2.08850 -0.00005 0.00006 -0.00033 -0.00027 2.08822 A4 2.10941 -0.00011 -0.00004 -0.00077 -0.00078 2.10863 A5 2.07063 -0.00009 0.00009 -0.00047 -0.00035 2.07027 A6 2.10243 0.00023 -0.00003 0.00122 0.00121 2.10364 A7 2.21656 -0.00012 0.00003 -0.00109 -0.00103 2.21553 A8 2.22597 0.00022 -0.00006 0.00147 0.00144 2.22741 A9 1.83802 -0.00003 0.00015 -0.00025 -0.00008 1.83793 A10 1.93539 0.00002 -0.00008 0.00014 0.00005 1.93544 A11 2.32222 0.00004 0.00004 0.00032 0.00036 2.32258 A12 2.02520 -0.00005 0.00005 -0.00046 -0.00040 2.02480 A13 1.86562 0.00001 0.00001 -0.00006 -0.00005 1.86557 A14 1.92861 0.00001 0.00001 0.00004 0.00006 1.92866 A15 2.01896 0.00001 0.00001 0.00011 0.00012 2.01908 A16 2.33558 -0.00001 -0.00003 -0.00014 -0.00018 2.33541 A17 1.85691 0.00002 -0.00008 0.00013 0.00005 1.85696 A18 2.21164 0.00007 0.00002 0.00048 0.00050 2.21215 A19 2.21404 -0.00008 0.00008 -0.00062 -0.00054 2.21350 A20 2.07282 0.00000 -0.00004 0.00003 -0.00001 2.07281 A21 2.12378 0.00002 0.00003 0.00020 0.00023 2.12401 A22 2.08645 -0.00003 0.00002 -0.00022 -0.00020 2.08624 A23 2.12529 -0.00001 0.00007 -0.00016 -0.00009 2.12521 A24 2.07905 -0.00000 -0.00003 0.00003 -0.00001 2.07904 A25 2.07883 0.00001 -0.00003 0.00013 0.00010 2.07892 A26 2.07347 -0.00000 -0.00004 0.00002 -0.00002 2.07345 A27 2.08586 -0.00001 0.00002 0.00008 0.00010 2.08596 A28 2.12384 0.00001 0.00002 -0.00010 -0.00008 2.12376 A29 2.11167 0.00005 -0.00003 0.00030 0.00026 2.11193 A30 2.08399 0.00000 -0.00002 0.00023 0.00021 2.08420 A31 2.08737 -0.00006 0.00006 -0.00054 -0.00048 2.08689 A32 2.05459 -0.00001 -0.00001 -0.00003 -0.00005 2.05455 A33 2.05461 -0.00000 -0.00001 0.00001 0.00001 2.05462 A34 2.17398 0.00001 0.00002 0.00002 0.00004 2.17402 D1 -3.13098 -0.00051 -0.00132 0.00003 -0.00128 -3.13227 D2 -0.02998 0.00044 0.00148 -0.00046 0.00102 -0.02896 D3 -0.00188 -0.00056 -0.00125 0.00001 -0.00124 -0.00312 D4 3.09912 0.00038 0.00155 -0.00048 0.00106 3.10018 D5 0.01962 -0.00020 -0.00069 0.00004 -0.00065 0.01897 D6 -3.13953 -0.00012 -0.00035 0.00032 -0.00004 -3.13957 D7 -3.10944 -0.00014 -0.00076 0.00007 -0.00069 -3.11014 D8 0.01460 -0.00006 -0.00042 0.00034 -0.00008 0.01451 D9 -0.83776 0.00249 0.00000 0.00000 0.00000 -0.83776 D10 2.39347 0.00131 -0.00356 -0.00208 -0.00564 2.38783 D11 2.34516 0.00154 -0.00285 0.00054 -0.00231 2.34285 D12 -0.70679 0.00035 -0.00641 -0.00154 -0.00795 -0.71474 D13 0.02189 -0.00043 -0.00141 0.00074 -0.00067 0.02122 D14 -3.13894 -0.00038 -0.00106 -0.00002 -0.00108 -3.14001 D15 3.12306 0.00050 0.00138 0.00020 0.00158 3.12464 D16 -0.03777 0.00055 0.00172 -0.00055 0.00117 -0.03660 D17 -3.08579 -0.00057 -0.00159 -0.00221 -0.00378 -3.08957 D18 0.02422 -0.00058 -0.00126 -0.00234 -0.00359 0.02063 D19 -0.01786 0.00042 0.00134 -0.00041 0.00093 -0.01693 D20 3.09215 0.00041 0.00167 -0.00054 0.00112 3.09327 D21 3.08786 0.00055 0.00156 0.00215 0.00371 3.09157 D22 -0.08863 0.00060 0.00198 0.00200 0.00398 -0.08464 D23 0.02046 -0.00043 -0.00139 0.00048 -0.00090 0.01956 D24 3.12716 -0.00037 -0.00097 0.00034 -0.00063 3.12653 D25 0.00837 -0.00025 -0.00077 0.00018 -0.00059 0.00778 D26 -3.10753 -0.00024 -0.00104 0.00028 -0.00076 -3.10829 D27 0.00551 -0.00004 -0.00017 0.00015 -0.00002 0.00548 D28 -3.12777 0.00012 0.00033 -0.00078 -0.00045 -3.12822 D29 -0.01624 0.00029 0.00098 -0.00040 0.00058 -0.01566 D30 -3.12288 0.00023 0.00056 -0.00029 0.00028 -3.12260 D31 3.11496 0.00009 0.00035 0.00076 0.00112 3.11607 D32 0.00832 0.00003 -0.00006 0.00088 0.00081 0.00914 D33 -0.00075 -0.00007 -0.00020 0.00012 -0.00008 -0.00083 D34 3.13472 0.00002 0.00010 0.00019 0.00029 3.13501 D35 -3.12517 -0.00014 -0.00054 -0.00015 -0.00069 -3.12586 D36 0.01030 -0.00006 -0.00023 -0.00008 -0.00031 0.00999 D37 -0.00710 0.00008 0.00027 0.00015 0.00042 -0.00668 D38 3.14041 0.00013 0.00043 -0.00014 0.00029 3.14070 D39 3.14061 -0.00001 -0.00003 0.00008 0.00005 3.14066 D40 0.00494 0.00005 0.00012 -0.00021 -0.00009 0.00485 D41 -3.13410 -0.00004 -0.00016 -0.00020 -0.00035 -3.13445 D42 0.00812 -0.00004 -0.00016 -0.00021 -0.00037 0.00775 D43 0.00154 0.00004 0.00014 -0.00013 0.00001 0.00155 D44 -3.13942 0.00004 0.00013 -0.00014 -0.00001 -3.13943 D45 -0.00376 0.00018 0.00055 -0.00059 -0.00004 -0.00380 D46 -3.12608 0.00013 0.00021 0.00016 0.00036 -3.12572 D47 3.13178 0.00012 0.00039 -0.00029 0.00010 3.13188 D48 0.00946 0.00007 0.00005 0.00045 0.00051 0.00996 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.014184 0.001800 NO RMS Displacement 0.003551 0.001200 NO Predicted change in Energy=-1.648456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045000 -0.723497 1.397424 2 6 0 -0.025819 0.239923 1.508063 3 6 0 1.172340 -0.020526 2.320758 4 6 0 1.209171 -0.508918 3.598806 5 8 0 2.485756 -0.560916 4.061032 6 6 0 3.288218 -0.086876 3.063771 7 6 0 2.545161 0.269830 1.984236 8 1 0 2.912252 0.660639 1.045413 9 1 0 4.345707 -0.077923 3.278756 10 1 0 0.442182 -0.824056 4.290009 11 6 0 -2.174206 -0.486430 0.621704 12 6 0 -2.272304 0.720414 -0.068840 13 6 0 -1.271876 1.689173 0.000432 14 6 0 -0.153189 1.441426 0.787293 15 1 0 0.626540 2.193391 0.862046 16 1 0 -1.385366 2.613836 -0.551869 17 7 0 -3.457898 0.975525 -0.897263 18 8 0 -3.514280 2.046778 -1.502144 19 8 0 -4.326627 0.103591 -0.938083 20 1 0 -2.966061 -1.219620 0.530417 21 1 0 -0.940069 -1.670660 1.917852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406822 0.000000 3 C 2.502660 1.471017 0.000000 4 C 3.158071 2.541097 1.368681 0.000000 5 O 4.425775 3.669742 2.246250 1.358686 0.000000 6 C 4.686019 3.675578 2.243527 2.187880 1.364987 7 C 3.770982 2.614876 1.442981 2.235655 2.237577 8 H 4.207088 3.003883 2.262253 3.284534 3.281472 9 H 5.745946 4.727221 3.315315 3.182145 2.074766 10 H 3.254054 3.015013 2.248719 1.079512 2.073130 11 C 1.390342 2.434910 3.781960 4.506760 5.792217 12 C 2.396056 2.786429 4.257316 5.204186 6.429369 13 C 2.797148 2.434324 3.779044 4.892392 5.972535 14 C 2.419603 1.406891 2.499169 3.682998 4.657336 15 H 3.404249 2.158460 2.706875 3.889960 4.612636 16 H 3.879869 3.424492 4.661942 5.806145 6.807606 17 N 3.738227 4.255099 5.725983 6.648288 7.891284 18 O 4.709487 4.949286 6.391614 7.406907 8.587749 19 O 4.111903 4.949663 6.393284 7.183564 8.475924 20 H 2.165252 3.425066 4.665781 5.229979 6.528511 21 H 1.085805 2.157338 2.710636 2.965549 4.190589 6 7 8 9 10 6 C 0.000000 7 C 1.358223 0.000000 8 H 2.184926 1.081146 0.000000 9 H 1.079157 2.244700 2.754648 0.000000 10 H 3.185438 3.306917 4.339697 4.100835 0.000000 11 C 5.996784 4.969995 5.231382 7.052380 4.518400 12 C 6.433069 5.256055 5.303278 7.459343 5.362218 13 C 5.773462 4.529877 4.433599 6.739976 5.258782 14 C 4.400153 3.175910 3.173828 5.362450 4.213774 15 H 4.139052 2.939474 2.758158 4.983127 4.570548 16 H 6.496852 5.232135 4.983554 7.400300 6.213116 17 N 7.894845 6.696101 6.667230 8.913200 6.734753 18 O 8.466053 7.213128 7.050656 9.441968 7.579203 19 O 8.604475 7.469207 7.526349 9.644898 7.136877 20 H 6.842295 5.891148 6.193155 7.894225 5.089905 21 H 4.658317 3.989579 4.586555 5.685798 2.873062 11 12 13 14 15 11 C 0.000000 12 C 1.393896 0.000000 13 C 2.435862 1.394327 0.000000 14 C 2.797956 2.396553 1.389960 0.000000 15 H 3.883733 3.382234 2.144900 1.085826 0.000000 16 H 3.407519 2.145931 1.083013 2.164754 2.494733 17 N 2.468286 1.468673 2.468571 3.738435 4.610965 18 O 3.567025 2.314326 2.722865 4.111557 4.770459 19 O 2.722862 2.314368 3.567406 4.710022 5.669355 20 H 1.083022 2.145726 3.407671 3.880644 4.966428 21 H 2.146042 3.382163 3.882663 3.403296 4.301149 16 17 18 19 20 16 H 0.000000 17 N 2.664348 0.000000 18 O 2.399344 1.231521 0.000000 19 O 3.886066 1.231513 2.180378 0.000000 20 H 4.285478 2.664363 3.886027 2.399691 0.000000 21 H 4.965351 4.611575 5.669416 4.772117 2.496609 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7880921 0.2979321 0.2753515 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.9742362743 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000254 0.000473 -0.000039 Rot= 1.000000 -0.000074 -0.000009 -0.000141 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) = -665.580758545 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168615 0.000974853 0.002001743 2 6 0.001794296 -0.002900530 -0.003542576 3 6 -0.000726004 0.004505196 0.002539290 4 6 0.000124251 -0.002587841 -0.000990616 5 8 0.000000510 0.000012619 -0.000034700 6 6 0.000005019 -0.000011854 0.000042224 7 6 -0.000040316 0.000007387 -0.000011783 8 1 0.000015566 -0.000006192 0.000005497 9 1 0.000001557 0.000005055 -0.000005106 10 1 0.000000536 -0.000002404 -0.000004232 11 6 0.000001608 -0.000013483 0.000000890 12 6 0.000013265 0.000006691 0.000007624 13 6 0.000006668 -0.000003550 -0.000000759 14 6 -0.000030975 0.000003767 -0.000000985 15 1 0.000014415 -0.000004404 0.000002550 16 1 -0.000006558 -0.000002299 -0.000002063 17 7 -0.000001362 -0.000007451 0.000000726 18 8 -0.000005270 0.000008430 -0.000007463 19 8 0.000000438 0.000000882 0.000000370 20 1 -0.000002059 0.000003959 0.000000196 21 1 0.000003031 0.000011169 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505196 RMS 0.001019482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439124 RMS 0.000367126 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 27 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-06 DEPred=-1.65D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 1.8977D+00 4.0800D-02 Trust test= 9.60D-01 RLast= 1.36D-02 DXMaxT set to 1.13D+00 ITU= 1 1 0 Eigenvalues --- 0.00407 0.00996 0.01421 0.01536 0.01678 Eigenvalues --- 0.01788 0.01798 0.01962 0.02133 0.02306 Eigenvalues --- 0.02377 0.02466 0.02735 0.02763 0.04991 Eigenvalues --- 0.05230 0.11020 0.11176 0.12284 0.12611 Eigenvalues --- 0.13135 0.14599 0.15595 0.16028 0.16577 Eigenvalues --- 0.18504 0.20414 0.22100 0.22609 0.23746 Eigenvalues --- 0.25470 0.28031 0.29955 0.33356 0.34529 Eigenvalues --- 0.35147 0.35491 0.35601 0.35877 0.36184 Eigenvalues --- 0.36240 0.36664 0.37319 0.39659 0.40740 Eigenvalues --- 0.42558 0.43784 0.45291 0.47372 0.48251 Eigenvalues --- 0.49555 0.50641 0.52118 0.53991 0.86255 Eigenvalues --- 0.910671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.51132060D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93467 0.06533 Iteration 1 RMS(Cart)= 0.00022825 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65851 0.00001 -0.00002 0.00005 0.00003 2.65854 R2 2.62737 -0.00000 0.00001 -0.00002 -0.00001 2.62735 R3 2.05187 -0.00001 -0.00000 -0.00002 -0.00002 2.05185 R4 2.77982 0.00001 -0.00004 0.00006 0.00002 2.77984 R5 2.65864 -0.00000 0.00002 -0.00001 0.00001 2.65865 R6 2.58643 -0.00002 -0.00000 0.00000 -0.00000 2.58643 R7 2.72684 -0.00002 0.00000 -0.00003 -0.00003 2.72681 R8 2.56754 -0.00001 -0.00001 -0.00001 -0.00002 2.56753 R9 2.03998 -0.00000 -0.00000 -0.00001 -0.00001 2.03998 R10 2.57945 -0.00001 0.00001 -0.00008 -0.00007 2.57939 R11 2.56667 0.00002 -0.00000 0.00004 0.00004 2.56670 R12 2.03931 0.00000 -0.00000 0.00000 0.00000 2.03931 R13 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R14 2.63408 0.00001 -0.00001 0.00002 0.00000 2.63409 R15 2.04661 -0.00000 -0.00000 -0.00000 -0.00000 2.04661 R16 2.63490 -0.00000 0.00002 -0.00004 -0.00002 2.63488 R17 2.77539 0.00001 -0.00000 0.00004 0.00004 2.77543 R18 2.62664 -0.00000 -0.00002 0.00001 -0.00001 2.62664 R19 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R20 2.05191 0.00001 0.00001 0.00001 0.00002 2.05193 R21 2.32724 0.00001 0.00000 0.00001 0.00001 2.32725 R22 2.32722 -0.00000 -0.00000 -0.00000 -0.00001 2.32722 A1 2.11238 -0.00001 -0.00002 0.00004 0.00002 2.11241 A2 2.08251 -0.00000 -0.00000 -0.00005 -0.00005 2.08246 A3 2.08822 0.00001 0.00002 0.00001 0.00003 2.08825 A4 2.10863 0.00000 0.00005 -0.00002 0.00003 2.10866 A5 2.07027 0.00002 0.00002 -0.00005 -0.00003 2.07025 A6 2.10364 0.00000 -0.00008 0.00008 -0.00000 2.10364 A7 2.21553 0.00001 0.00007 -0.00009 -0.00002 2.21551 A8 2.22741 0.00001 -0.00009 0.00010 0.00001 2.22742 A9 1.83793 0.00003 0.00001 -0.00002 -0.00001 1.83792 A10 1.93544 -0.00002 -0.00000 0.00000 -0.00000 1.93543 A11 2.32258 0.00000 -0.00002 0.00003 0.00000 2.32258 A12 2.02480 0.00002 0.00003 -0.00002 0.00000 2.02480 A13 1.86557 0.00002 0.00000 0.00002 0.00003 1.86560 A14 1.92866 -0.00000 -0.00000 -0.00002 -0.00002 1.92864 A15 2.01908 0.00001 -0.00001 0.00007 0.00006 2.01915 A16 2.33541 -0.00001 0.00001 -0.00006 -0.00004 2.33536 A17 1.85696 -0.00002 -0.00000 0.00001 0.00001 1.85697 A18 2.21215 0.00003 -0.00003 0.00017 0.00014 2.21228 A19 2.21350 -0.00001 0.00004 -0.00018 -0.00015 2.21335 A20 2.07281 -0.00000 0.00000 -0.00003 -0.00003 2.07278 A21 2.12401 0.00000 -0.00001 0.00006 0.00004 2.12405 A22 2.08624 0.00000 0.00001 -0.00003 -0.00001 2.08623 A23 2.12521 0.00001 0.00001 0.00002 0.00003 2.12524 A24 2.07904 -0.00001 0.00000 -0.00003 -0.00003 2.07901 A25 2.07892 -0.00000 -0.00001 0.00000 -0.00000 2.07892 A26 2.07345 -0.00000 0.00000 -0.00001 -0.00001 2.07344 A27 2.08596 -0.00001 -0.00001 -0.00003 -0.00004 2.08592 A28 2.12376 0.00001 0.00001 0.00005 0.00005 2.12381 A29 2.11193 -0.00001 -0.00002 0.00003 0.00002 2.11194 A30 2.08420 -0.00001 -0.00001 -0.00007 -0.00009 2.08411 A31 2.08689 0.00001 0.00003 0.00004 0.00008 2.08696 A32 2.05455 0.00001 0.00000 0.00002 0.00002 2.05457 A33 2.05462 -0.00000 -0.00000 -0.00001 -0.00001 2.05460 A34 2.17402 -0.00000 -0.00000 -0.00000 -0.00001 2.17402 D1 -3.13227 -0.00047 0.00008 -0.00006 0.00002 -3.13224 D2 -0.02896 0.00041 -0.00007 0.00011 0.00005 -0.02892 D3 -0.00312 -0.00053 0.00008 -0.00001 0.00007 -0.00305 D4 3.10018 0.00036 -0.00007 0.00016 0.00009 3.10027 D5 0.01897 -0.00018 0.00004 -0.00005 -0.00000 0.01897 D6 -3.13957 -0.00011 0.00000 0.00005 0.00005 -3.13951 D7 -3.11014 -0.00012 0.00005 -0.00009 -0.00005 -3.11018 D8 0.01451 -0.00006 0.00001 0.00000 0.00001 0.01452 D9 -0.83776 0.00244 -0.00000 0.00000 0.00000 -0.83776 D10 2.38783 0.00134 0.00037 0.00009 0.00046 2.38829 D11 2.34285 0.00154 0.00015 -0.00017 -0.00002 2.34283 D12 -0.71474 0.00044 0.00052 -0.00008 0.00044 -0.71430 D13 0.02122 -0.00041 0.00004 -0.00014 -0.00010 0.02113 D14 -3.14001 -0.00035 0.00007 0.00004 0.00011 -3.13990 D15 3.12464 0.00047 -0.00010 0.00003 -0.00007 3.12457 D16 -0.03660 0.00053 -0.00008 0.00021 0.00014 -0.03646 D17 -3.08957 -0.00051 0.00025 0.00011 0.00036 -3.08921 D18 0.02063 -0.00053 0.00023 0.00022 0.00045 0.02108 D19 -0.01693 0.00039 -0.00006 0.00005 -0.00002 -0.01694 D20 3.09327 0.00037 -0.00007 0.00015 0.00008 3.09334 D21 3.09157 0.00051 -0.00024 -0.00015 -0.00040 3.09117 D22 -0.08464 0.00057 -0.00026 -0.00021 -0.00047 -0.08511 D23 0.01956 -0.00040 0.00006 -0.00007 -0.00001 0.01954 D24 3.12653 -0.00034 0.00004 -0.00013 -0.00009 3.12644 D25 0.00778 -0.00024 0.00004 -0.00000 0.00004 0.00782 D26 -3.10829 -0.00021 0.00005 -0.00009 -0.00004 -3.10833 D27 0.00548 -0.00003 0.00000 -0.00005 -0.00005 0.00544 D28 -3.12822 0.00012 0.00003 -0.00004 -0.00001 -3.12823 D29 -0.01566 0.00027 -0.00004 0.00008 0.00004 -0.01562 D30 -3.12260 0.00021 -0.00002 0.00012 0.00010 -3.12250 D31 3.11607 0.00008 -0.00007 0.00006 -0.00001 3.11607 D32 0.00914 0.00002 -0.00005 0.00011 0.00006 0.00919 D33 -0.00083 -0.00007 0.00001 0.00001 0.00001 -0.00082 D34 3.13501 0.00001 -0.00002 0.00000 -0.00002 3.13500 D35 -3.12586 -0.00013 0.00004 -0.00009 -0.00005 -3.12590 D36 0.00999 -0.00005 0.00002 -0.00009 -0.00007 0.00991 D37 -0.00668 0.00006 -0.00003 -0.00003 -0.00006 -0.00674 D38 3.14070 0.00013 -0.00002 0.00000 -0.00002 3.14068 D39 3.14066 -0.00001 -0.00000 -0.00003 -0.00003 3.14063 D40 0.00485 0.00005 0.00001 0.00001 0.00001 0.00486 D41 -3.13445 -0.00004 0.00002 0.00005 0.00008 -3.13438 D42 0.00775 -0.00004 0.00002 0.00006 0.00009 0.00784 D43 0.00155 0.00004 -0.00000 0.00005 0.00005 0.00160 D44 -3.13943 0.00004 0.00000 0.00006 0.00006 -3.13937 D45 -0.00380 0.00018 0.00000 0.00010 0.00010 -0.00370 D46 -3.12572 0.00012 -0.00002 -0.00008 -0.00010 -3.12582 D47 3.13188 0.00012 -0.00001 0.00006 0.00006 3.13194 D48 0.00996 0.00005 -0.00003 -0.00012 -0.00015 0.00981 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001139 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-2.111660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4068 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3903 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.471 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4069 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3687 -DE/DX = 0.0 ! ! R7 R(3,7) 1.443 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3587 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.365 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3582 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0792 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3939 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3943 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4687 -DE/DX = 0.0 ! ! R18 R(13,14) 1.39 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0858 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2315 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2315 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.0307 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.3191 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.6463 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8155 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.618 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.5297 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.9405 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.6211 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.3058 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.8924 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.0739 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.0122 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8893 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.5042 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6848 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8089 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.3959 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.7468 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.8243 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.7632 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6967 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.533 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.7654 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.1202 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.1136 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.8 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5166 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.6825 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.0045 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.416 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.57 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7168 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7208 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5623 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -179.4657 -DE/DX = -0.0005 ! ! D2 D(11,1,2,14) -1.6595 -DE/DX = 0.0004 ! ! D3 D(21,1,2,3) -0.1789 -DE/DX = -0.0005 ! ! D4 D(21,1,2,14) 177.6274 -DE/DX = 0.0004 ! ! D5 D(2,1,11,12) 1.0869 -DE/DX = -0.0002 ! ! D6 D(2,1,11,20) -179.8839 -DE/DX = -0.0001 ! ! D7 D(21,1,11,12) -178.1977 -DE/DX = -0.0001 ! ! D8 D(21,1,11,20) 0.8316 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -48.0 -DE/DX = 0.0024 ! ! D10 D(1,2,3,7) 136.8127 -DE/DX = 0.0013 ! ! D11 D(14,2,3,4) 134.2357 -DE/DX = 0.0015 ! ! D12 D(14,2,3,7) -40.9516 -DE/DX = 0.0004 ! ! D13 D(1,2,14,13) 1.2159 -DE/DX = -0.0004 ! ! D14 D(1,2,14,15) -179.9096 -DE/DX = -0.0004 ! ! D15 D(3,2,14,13) 179.0287 -DE/DX = 0.0005 ! ! D16 D(3,2,14,15) -2.0969 -DE/DX = 0.0005 ! ! D17 D(2,3,4,5) -177.0193 -DE/DX = -0.0005 ! ! D18 D(2,3,4,10) 1.1818 -DE/DX = -0.0005 ! ! D19 D(7,3,4,5) -0.97 -DE/DX = 0.0004 ! ! D20 D(7,3,4,10) 177.2311 -DE/DX = 0.0004 ! ! D21 D(2,3,7,6) 177.1339 -DE/DX = 0.0005 ! ! D22 D(2,3,7,8) -4.8497 -DE/DX = 0.0006 ! ! D23 D(4,3,7,6) 1.1206 -DE/DX = -0.0004 ! ! D24 D(4,3,7,8) 179.1369 -DE/DX = -0.0003 ! ! D25 D(3,4,5,6) 0.4459 -DE/DX = -0.0002 ! ! D26 D(10,4,5,6) -178.092 -DE/DX = -0.0002 ! ! D27 D(4,5,6,7) 0.3143 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.2336 -DE/DX = 0.0001 ! ! D29 D(5,6,7,3) -0.8974 -DE/DX = 0.0003 ! ! D30 D(5,6,7,8) -178.9118 -DE/DX = 0.0002 ! ! D31 D(9,6,7,3) 178.5379 -DE/DX = 0.0001 ! ! D32 D(9,6,7,8) 0.5236 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.0477 -DE/DX = -0.0001 ! ! D34 D(1,11,12,17) 179.623 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.0984 -DE/DX = -0.0001 ! ! D36 D(20,11,12,17) 0.5723 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) -0.3827 -DE/DX = 0.0001 ! ! D38 D(11,12,13,16) 179.9487 -DE/DX = 0.0001 ! ! D39 D(17,12,13,14) 179.9465 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.278 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) -179.5908 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.4441 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.0887 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.8763 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.2176 -DE/DX = 0.0002 ! ! D46 D(12,13,14,15) -179.0904 -DE/DX = 0.0001 ! ! D47 D(16,13,14,2) 179.4434 -DE/DX = 0.0001 ! ! D48 D(16,13,14,15) 0.5707 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02916518 RMS(Int)= 0.01559649 Iteration 2 RMS(Cart)= 0.00147605 RMS(Int)= 0.01557961 Iteration 3 RMS(Cart)= 0.00001563 RMS(Int)= 0.01557961 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01557961 Iteration 1 RMS(Cart)= 0.01749390 RMS(Int)= 0.00896662 Iteration 2 RMS(Cart)= 0.01004821 RMS(Int)= 0.01000113 Iteration 3 RMS(Cart)= 0.00577612 RMS(Int)= 0.01136353 Iteration 4 RMS(Cart)= 0.00332190 RMS(Int)= 0.01232008 Iteration 5 RMS(Cart)= 0.00191097 RMS(Int)= 0.01291425 Iteration 6 RMS(Cart)= 0.00109949 RMS(Int)= 0.01326854 Iteration 7 RMS(Cart)= 0.00063265 RMS(Int)= 0.01347617 Iteration 8 RMS(Cart)= 0.00036405 RMS(Int)= 0.01359683 Iteration 9 RMS(Cart)= 0.00020950 RMS(Int)= 0.01366665 Iteration 10 RMS(Cart)= 0.00012056 RMS(Int)= 0.01370695 Iteration 11 RMS(Cart)= 0.00006938 RMS(Int)= 0.01373019 Iteration 12 RMS(Cart)= 0.00003993 RMS(Int)= 0.01374357 Iteration 13 RMS(Cart)= 0.00002298 RMS(Int)= 0.01375128 Iteration 14 RMS(Cart)= 0.00001322 RMS(Int)= 0.01375571 Iteration 15 RMS(Cart)= 0.00000761 RMS(Int)= 0.01375827 Iteration 16 RMS(Cart)= 0.00000438 RMS(Int)= 0.01375974 Iteration 17 RMS(Cart)= 0.00000252 RMS(Int)= 0.01376058 Iteration 18 RMS(Cart)= 0.00000145 RMS(Int)= 0.01376107 Iteration 19 RMS(Cart)= 0.00000083 RMS(Int)= 0.01376135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053528 -0.696782 1.429438 2 6 0 -0.003255 0.238500 1.473968 3 6 0 1.179756 0.003570 2.316212 4 6 0 1.207827 -0.596232 3.546373 5 8 0 2.474542 -0.633944 4.036654 6 6 0 3.281687 -0.060667 3.095877 7 6 0 2.551515 0.341468 2.023262 8 1 0 2.927504 0.796323 1.117126 9 1 0 4.333975 -0.037330 3.334193 10 1 0 0.439240 -1.004024 4.186153 11 6 0 -2.190257 -0.462392 0.663991 12 6 0 -2.273473 0.720639 -0.068516 13 6 0 -1.253783 1.671437 -0.045804 14 6 0 -0.127575 1.427026 0.731345 15 1 0 0.663107 2.169879 0.777383 16 1 0 -1.360748 2.582327 -0.621848 17 7 0 -3.467743 0.972953 -0.885305 18 8 0 -3.512318 2.024246 -1.525311 19 8 0 -4.355033 0.118814 -0.881912 20 1 0 -3.001755 -1.178194 0.616434 21 1 0 -0.965053 -1.622518 1.990100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407057 0.000000 3 C 2.502882 1.471082 0.000000 4 C 3.099234 2.541330 1.368885 0.000000 5 O 4.387346 3.669877 2.245622 1.358810 0.000000 6 C 4.687830 3.675722 2.242793 2.188760 1.365720 7 C 3.798280 2.615182 1.442816 2.237107 2.238549 8 H 4.263276 3.004639 2.262938 3.285992 3.282451 9 H 5.752231 4.727376 3.314673 3.182796 2.075304 10 H 3.149957 3.015893 2.249508 1.079971 2.074069 11 C 1.390324 2.435218 3.782055 4.457916 5.758875 12 C 2.396084 2.786684 4.257453 5.188548 6.421134 13 C 2.797303 2.434510 3.779287 4.909744 5.990130 14 C 2.419770 1.406962 2.499429 3.715005 4.684408 15 H 3.404374 2.158586 2.706994 3.951632 4.665358 16 H 3.880041 3.424727 4.662225 5.837369 6.837798 17 N 3.738247 4.255381 5.726138 6.630465 7.881532 18 O 4.709585 4.949555 6.391869 7.407338 8.593249 19 O 4.111870 4.949997 6.393369 7.146077 8.449973 20 H 2.165252 3.425403 4.665923 5.161763 6.479501 21 H 1.085889 2.157506 2.711220 2.862981 4.122678 6 7 8 9 10 6 C 0.000000 7 C 1.358442 0.000000 8 H 2.185253 1.081362 0.000000 9 H 1.079189 2.244814 2.754728 0.000000 10 H 3.187182 3.309101 4.341847 4.102351 0.000000 11 C 6.001468 4.997821 5.289723 7.062312 4.428684 12 C 6.440778 5.272553 5.334945 7.470697 5.332493 13 C 5.782805 4.531021 4.427346 6.750356 5.285251 14 C 4.407642 3.166230 3.143266 5.368853 4.262275 15 H 4.148217 2.908846 2.670126 4.988419 4.662991 16 H 6.508386 5.227223 4.960135 7.412336 6.262487 17 N 7.903985 6.714909 6.703739 8.927017 6.700197 18 O 8.477072 7.224555 7.068351 9.456701 7.576678 19 O 8.612462 7.496000 7.582250 9.659129 7.066195 20 H 6.846761 5.926833 6.269411 7.905739 4.961217 21 H 4.657995 4.027976 4.665284 5.692021 2.679034 11 12 13 14 15 11 C 0.000000 12 C 1.393935 0.000000 13 C 2.435983 1.394381 0.000000 14 C 2.798052 2.396589 1.389979 0.000000 15 H 3.883734 3.382210 2.144889 1.085876 0.000000 16 H 3.407606 2.145955 1.083046 2.164847 2.494784 17 N 2.468300 1.468703 2.468655 3.738511 4.610975 18 O 3.567108 2.314385 2.722939 4.111649 4.770512 19 O 2.722843 2.314455 3.567557 4.710140 5.669379 20 H 1.083126 2.145954 3.407985 3.880887 4.966559 21 H 2.146062 3.382344 3.883092 3.403756 4.301611 16 17 18 19 20 16 H 0.000000 17 N 2.664380 0.000000 18 O 2.399366 1.231589 0.000000 19 O 3.886165 1.231604 2.180551 0.000000 20 H 4.285763 2.664545 3.886306 2.399716 0.000000 21 H 4.965840 4.611711 5.669706 4.772070 2.496504 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7863073 0.2989708 0.2745019 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.0819507755 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.10D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.009292 -0.014240 -0.003189 Rot= 0.999997 0.001090 -0.001245 0.001624 Ang= 0.27 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) = -665.581398947 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468646 0.000084531 -0.000244219 2 6 -0.000410156 0.001307384 0.003579775 3 6 -0.000806940 -0.002351786 -0.003102863 4 6 0.000435274 0.000028265 0.000366459 5 8 -0.000076886 -0.000137507 -0.000428911 6 6 -0.000046306 -0.001105021 -0.000685545 7 6 -0.000127595 0.001998748 0.001668787 8 1 -0.000039017 0.000456116 0.000479336 9 1 -0.000058346 0.000092223 0.000094810 10 1 0.000362222 0.000767944 0.000214546 11 6 0.000458351 -0.000281132 0.000435778 12 6 -0.000220099 0.000262489 -0.000325261 13 6 0.000140994 -0.000069955 0.000060961 14 6 0.000784265 -0.000920006 -0.001685313 15 1 -0.000051735 -0.000015278 -0.000170317 16 1 -0.000031866 -0.000007365 0.000049484 17 7 0.000218604 -0.000041004 0.000136592 18 8 -0.000041215 -0.000005483 -0.000017794 19 8 0.000001652 0.000018615 -0.000019607 20 1 0.000031319 0.000095744 0.000052910 21 1 -0.000053875 -0.000177522 -0.000459607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579775 RMS 0.000858530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001791221 RMS 0.000384140 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 28 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00407 0.00997 0.01420 0.01536 0.01679 Eigenvalues --- 0.01787 0.01798 0.01961 0.02133 0.02305 Eigenvalues --- 0.02376 0.02465 0.02735 0.02763 0.04990 Eigenvalues --- 0.05230 0.11021 0.11176 0.12283 0.12641 Eigenvalues --- 0.13163 0.14598 0.15599 0.16030 0.16586 Eigenvalues --- 0.18523 0.20409 0.22103 0.22609 0.23753 Eigenvalues --- 0.25471 0.28030 0.29957 0.33361 0.34528 Eigenvalues --- 0.35147 0.35492 0.35601 0.35877 0.36184 Eigenvalues --- 0.36240 0.36664 0.37318 0.39657 0.40749 Eigenvalues --- 0.42561 0.43787 0.45295 0.47371 0.48251 Eigenvalues --- 0.49556 0.50640 0.52120 0.53992 0.86255 Eigenvalues --- 0.910661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.73470002D-04 EMin= 4.06619012D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03401307 RMS(Int)= 0.00054384 Iteration 2 RMS(Cart)= 0.00110174 RMS(Int)= 0.00010538 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00010538 Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000570 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000618 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 0.00026 0.00000 0.00110 0.00114 2.66009 R2 2.62733 -0.00049 0.00000 -0.00156 -0.00156 2.62577 R3 2.05203 -0.00009 0.00000 0.00009 0.00009 2.05213 R4 2.77994 -0.00105 0.00000 -0.00622 -0.00622 2.77372 R5 2.65877 0.00014 0.00000 0.00077 0.00081 2.65958 R6 2.58682 0.00027 0.00000 0.00188 0.00192 2.58874 R7 2.72653 0.00015 0.00000 0.00145 0.00148 2.72800 R8 2.56778 -0.00036 0.00000 -0.00182 -0.00183 2.56595 R9 2.04085 -0.00042 0.00000 -0.00096 -0.00096 2.03989 R10 2.58084 -0.00050 0.00000 0.00026 0.00022 2.58105 R11 2.56708 -0.00041 0.00000 -0.00176 -0.00178 2.56530 R12 2.03937 -0.00003 0.00000 -0.00014 -0.00014 2.03923 R13 2.04348 -0.00022 0.00000 -0.00053 -0.00053 2.04295 R14 2.63415 0.00017 0.00000 0.00069 0.00065 2.63481 R15 2.04681 -0.00009 0.00000 -0.00019 -0.00019 2.04662 R16 2.63500 -0.00017 0.00000 -0.00002 -0.00006 2.63494 R17 2.77545 -0.00021 0.00000 -0.00229 -0.00229 2.77315 R18 2.62668 -0.00018 0.00000 -0.00065 -0.00065 2.62603 R19 2.04666 -0.00003 0.00000 -0.00005 -0.00005 2.04661 R20 2.05201 -0.00006 0.00000 -0.00032 -0.00032 2.05169 R21 2.32737 0.00001 0.00000 0.00021 0.00021 2.32758 R22 2.32739 -0.00001 0.00000 0.00027 0.00027 2.32766 A1 2.11256 0.00005 0.00000 0.00063 0.00069 2.11324 A2 2.08233 0.00024 0.00000 0.00228 0.00225 2.08459 A3 2.08817 -0.00029 0.00000 -0.00296 -0.00299 2.08518 A4 2.10858 0.00046 0.00000 0.00207 0.00155 2.11013 A5 2.07014 -0.00025 0.00000 -0.00163 -0.00200 2.06815 A6 2.10384 -0.00018 0.00000 0.00143 0.00092 2.10476 A7 2.21552 0.00051 0.00000 0.00274 0.00233 2.21785 A8 2.22802 0.00012 0.00000 0.00038 -0.00003 2.22800 A9 1.83961 -0.00063 0.00000 -0.00273 -0.00303 1.83657 A10 1.93428 0.00027 0.00000 0.00187 0.00189 1.93616 A11 2.32297 0.00008 0.00000 0.00038 0.00036 2.32332 A12 2.02552 -0.00035 0.00000 -0.00246 -0.00248 2.02303 A13 1.86581 0.00005 0.00000 -0.00028 -0.00035 1.86546 A14 1.92891 -0.00002 0.00000 -0.00008 -0.00018 1.92873 A15 2.01887 -0.00003 0.00000 -0.00058 -0.00058 2.01829 A16 2.33515 0.00007 0.00000 0.00098 0.00098 2.33613 A17 1.85604 0.00035 0.00000 0.00171 0.00172 1.85775 A18 2.21333 -0.00005 0.00000 -0.00026 -0.00026 2.21307 A19 2.21339 -0.00031 0.00000 -0.00162 -0.00163 2.21176 A20 2.07282 0.00015 0.00000 0.00122 0.00119 2.07402 A21 2.12389 -0.00006 0.00000 -0.00100 -0.00100 2.12289 A22 2.08642 -0.00009 0.00000 -0.00028 -0.00027 2.08615 A23 2.12527 -0.00011 0.00000 -0.00172 -0.00179 2.12348 A24 2.07898 0.00005 0.00000 0.00101 0.00103 2.08001 A25 2.07894 0.00006 0.00000 0.00072 0.00075 2.07969 A26 2.07341 0.00002 0.00000 0.00089 0.00087 2.07428 A27 2.08587 -0.00002 0.00000 0.00008 0.00009 2.08596 A28 2.12384 0.00001 0.00000 -0.00093 -0.00093 2.12292 A29 2.11208 0.00014 0.00000 0.00088 0.00093 2.11301 A30 2.08424 0.00005 0.00000 0.00182 0.00178 2.08602 A31 2.08677 -0.00020 0.00000 -0.00280 -0.00284 2.08394 A32 2.05451 0.00005 0.00000 0.00003 0.00003 2.05454 A33 2.05459 0.00000 0.00000 0.00025 0.00025 2.05484 A34 2.17408 -0.00005 0.00000 -0.00028 -0.00028 2.17380 D1 3.11017 0.00038 0.00000 0.02763 0.02760 3.13778 D2 0.00642 -0.00046 0.00000 -0.02872 -0.02869 -0.02228 D3 -0.04877 0.00029 0.00000 0.02479 0.02476 -0.02401 D4 3.13066 -0.00054 0.00000 -0.03156 -0.03154 3.09912 D5 0.00364 0.00020 0.00000 0.01267 0.01268 0.01632 D6 3.13379 0.00012 0.00000 0.00674 0.00675 3.14054 D7 -3.12054 0.00029 0.00000 0.01547 0.01547 -3.10507 D8 0.00960 0.00020 0.00000 0.00954 0.00954 0.01914 D9 -0.62832 0.00014 0.00000 0.00000 -0.00000 -0.62832 D10 2.50308 0.00094 0.00000 0.05858 0.05861 2.56169 D11 2.47470 0.00099 0.00000 0.05737 0.05742 2.53212 D12 -0.67708 0.00179 0.00000 0.11595 0.11602 -0.56106 D13 -0.01418 0.00045 0.00000 0.02851 0.02847 0.01429 D14 3.11295 0.00040 0.00000 0.02018 0.02013 3.13308 D15 -3.11804 -0.00040 0.00000 -0.02770 -0.02766 3.13749 D16 0.00909 -0.00044 0.00000 -0.03603 -0.03600 -0.02691 D17 -3.13336 -0.00025 0.00000 0.02168 0.02168 -3.11167 D18 -0.02528 -0.00009 0.00000 0.01322 0.01322 -0.01206 D19 0.01660 -0.00091 0.00000 -0.02644 -0.02640 -0.00981 D20 3.12468 -0.00075 0.00000 -0.03489 -0.03487 3.08981 D21 3.13570 0.00035 0.00000 -0.02064 -0.02057 3.11513 D22 -0.03590 0.00002 0.00000 -0.02615 -0.02609 -0.06199 D23 -0.01434 0.00102 0.00000 0.02795 0.02791 0.01357 D24 3.09725 0.00069 0.00000 0.02244 0.02238 3.11964 D25 -0.01244 0.00045 0.00000 0.01471 0.01472 0.00228 D26 -3.12680 0.00031 0.00000 0.02154 0.02155 -3.10525 D27 0.00271 0.00024 0.00000 0.00422 0.00421 0.00692 D28 -3.11781 -0.00025 0.00000 -0.00858 -0.00858 -3.12639 D29 0.00732 -0.00078 0.00000 -0.02012 -0.02012 -0.01280 D30 -3.10427 -0.00046 0.00000 -0.01463 -0.01463 -3.11890 D31 3.12260 -0.00017 0.00000 -0.00416 -0.00416 3.11844 D32 0.01101 0.00016 0.00000 0.00133 0.00133 0.01234 D33 -0.00642 0.00007 0.00000 0.00430 0.00430 -0.00212 D34 3.13607 -0.00002 0.00000 -0.00134 -0.00134 3.13473 D35 -3.13681 0.00015 0.00000 0.01010 0.01010 -3.12671 D36 0.00568 0.00006 0.00000 0.00446 0.00447 0.01015 D37 -0.00112 -0.00008 0.00000 -0.00451 -0.00451 -0.00563 D38 -3.13161 -0.00012 0.00000 -0.00864 -0.00864 -3.14025 D39 3.13957 0.00002 0.00000 0.00113 0.00113 3.14070 D40 0.00908 -0.00003 0.00000 -0.00300 -0.00300 0.00608 D41 -3.13762 0.00004 0.00000 0.00171 0.00172 -3.13590 D42 0.00459 0.00004 0.00000 0.00166 0.00166 0.00625 D43 0.00484 -0.00005 0.00000 -0.00377 -0.00377 0.00107 D44 -3.13613 -0.00005 0.00000 -0.00383 -0.00383 -3.13996 D45 0.01158 -0.00018 0.00000 -0.01225 -0.01225 -0.00067 D46 -3.11553 -0.00015 0.00000 -0.00394 -0.00395 -3.11948 D47 -3.14137 -0.00014 0.00000 -0.00802 -0.00802 3.13380 D48 0.01471 -0.00010 0.00000 0.00029 0.00028 0.01499 Item Value Threshold Converged? Maximum Force 0.001767 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.163036 0.001800 NO RMS Displacement 0.033817 0.001200 NO Predicted change in Energy=-2.969596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073595 -0.690616 1.450628 2 6 0 -0.016838 0.238164 1.496921 3 6 0 1.175020 -0.016231 2.314942 4 6 0 1.222122 -0.637771 3.534817 5 8 0 2.491310 -0.665225 4.016633 6 6 0 3.280825 -0.045846 3.090058 7 6 0 2.535483 0.379393 2.038182 8 1 0 2.896003 0.882598 1.151871 9 1 0 4.332548 -0.001502 3.327547 10 1 0 0.464901 -1.063080 4.175891 11 6 0 -2.205533 -0.451503 0.681052 12 6 0 -2.273829 0.722695 -0.067689 13 6 0 -1.239180 1.657380 -0.059361 14 6 0 -0.117474 1.408942 0.722392 15 1 0 0.684368 2.140342 0.751731 16 1 0 -1.329377 2.558506 -0.653306 17 7 0 -3.462048 0.978734 -0.889944 18 8 0 -3.491452 2.021250 -1.545218 19 8 0 -4.360824 0.136583 -0.876400 20 1 0 -3.023326 -1.160243 0.638131 21 1 0 -0.994473 -1.617470 2.010934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407661 0.000000 3 C 2.501620 1.467788 0.000000 4 C 3.101121 2.540729 1.369900 0.000000 5 O 4.392445 3.668224 2.247124 1.357844 0.000000 6 C 4.697279 3.673326 2.244125 2.187795 1.365835 7 C 3.809932 2.612901 1.443598 2.235947 2.237732 8 H 4.280417 3.003165 2.263274 3.285093 3.281218 9 H 5.764034 4.725018 3.315957 3.181596 2.074976 10 H 3.151628 3.016984 2.250176 1.079465 2.071228 11 C 1.389498 2.435501 3.779840 4.464021 5.764730 12 C 2.396517 2.788689 4.256466 5.201018 6.427641 13 C 2.796528 2.435222 3.777121 4.923803 5.993728 14 C 2.419223 1.407389 2.497573 3.727370 4.686144 15 H 3.404881 2.159926 2.708353 3.968962 4.668601 16 H 3.879272 3.424940 4.659588 5.853776 6.840937 17 N 3.737608 4.256177 5.723954 6.643271 7.887939 18 O 4.709070 4.950449 6.389689 7.422596 8.599115 19 O 4.111593 4.951079 6.391681 7.157356 8.457920 20 H 2.163828 3.425206 4.663322 5.166003 6.486180 21 H 1.085938 2.159481 2.713501 2.862747 4.132830 6 7 8 9 10 6 C 0.000000 7 C 1.357499 0.000000 8 H 2.183269 1.081082 0.000000 9 H 1.079115 2.244323 2.752973 0.000000 10 H 3.184843 3.307240 4.340578 4.099430 0.000000 11 C 6.005663 5.000942 5.294069 7.067739 4.440624 12 C 6.435542 5.261372 5.314138 7.462996 5.357015 13 C 5.766304 4.503445 4.378026 6.728089 5.314335 14 C 4.389839 3.135197 3.089099 5.345922 4.286807 15 H 4.121745 2.860512 2.575531 4.952933 4.694140 16 H 6.484549 5.189391 4.890927 7.379581 6.297337 17 N 7.896614 6.701009 6.678553 8.916492 6.727007 18 O 8.463002 7.201417 7.026408 9.436649 7.609002 19 O 8.611671 7.490848 7.571788 9.657482 7.088897 20 H 6.855373 5.935570 6.282960 7.917356 4.969197 21 H 4.681098 4.055711 4.703630 5.720313 2.669112 11 12 13 14 15 11 C 0.000000 12 C 1.394280 0.000000 13 C 2.435043 1.394348 0.000000 14 C 2.796955 2.396880 1.389634 0.000000 15 H 3.882548 3.381140 2.142699 1.085706 0.000000 16 H 3.407097 2.145959 1.083020 2.163966 2.490814 17 N 2.468286 1.467489 2.468111 3.737765 4.608384 18 O 3.567124 2.313427 2.722665 4.111047 4.767351 19 O 2.723377 2.313674 3.567217 4.709677 5.667436 20 H 1.083024 2.146015 3.407150 3.879664 4.965256 21 H 2.143532 3.381389 3.882092 3.404209 4.304097 16 17 18 19 20 16 H 0.000000 17 N 2.664576 0.000000 18 O 2.399734 1.231702 0.000000 19 O 3.886535 1.231746 2.180618 0.000000 20 H 4.285600 2.665091 3.886908 2.400930 0.000000 21 H 4.964786 4.609153 5.667575 4.769247 2.491965 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7881129 0.2994182 0.2741602 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2420155706 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000768 -0.007417 -0.001858 Rot= 0.999999 0.000264 -0.000228 0.001209 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581686702 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000708740 0.000555543 0.000901268 2 6 0.000958753 -0.001431696 -0.001835730 3 6 -0.000234258 0.002147693 0.001543516 4 6 0.000115726 -0.001129336 -0.000704689 5 8 0.000087989 0.000098004 -0.000265798 6 6 0.000059624 -0.000113807 0.000317594 7 6 -0.000298365 -0.000021867 -0.000042606 8 1 0.000155500 -0.000061804 0.000088076 9 1 0.000004162 0.000045075 -0.000030158 10 1 0.000043326 -0.000054835 -0.000006161 11 6 0.000058322 -0.000203294 0.000021104 12 6 0.000142162 0.000122573 0.000059326 13 6 -0.000012982 -0.000038812 -0.000045780 14 6 -0.000216836 -0.000024597 0.000086236 15 1 0.000035340 -0.000048146 -0.000017053 16 1 -0.000037431 -0.000019051 -0.000007947 17 7 -0.000037401 -0.000020443 -0.000024057 18 8 -0.000057743 0.000031055 -0.000047385 19 8 0.000013675 0.000015478 0.000009223 20 1 -0.000038998 0.000044031 -0.000007480 21 1 -0.000031825 0.000108238 0.000008503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147693 RMS 0.000524206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266170 RMS 0.000203585 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 28 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-04 DEPred=-2.97D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.8977D+00 5.5481D-01 Trust test= 9.69D-01 RLast= 1.85D-01 DXMaxT set to 1.13D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00988 0.01428 0.01541 0.01685 Eigenvalues --- 0.01794 0.01808 0.01981 0.02143 0.02305 Eigenvalues --- 0.02376 0.02466 0.02736 0.02764 0.05000 Eigenvalues --- 0.05237 0.11009 0.11176 0.12284 0.12677 Eigenvalues --- 0.13151 0.14604 0.15594 0.16026 0.16582 Eigenvalues --- 0.18553 0.20399 0.22096 0.22608 0.23744 Eigenvalues --- 0.25471 0.28034 0.29959 0.33417 0.34527 Eigenvalues --- 0.35152 0.35492 0.35602 0.35877 0.36182 Eigenvalues --- 0.36239 0.36667 0.37321 0.39660 0.40762 Eigenvalues --- 0.42556 0.43775 0.45286 0.47375 0.48246 Eigenvalues --- 0.49523 0.50638 0.52119 0.53988 0.86256 Eigenvalues --- 0.910671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.42991160D-06 EMin= 4.06616422D-03 Quartic linear search produced a step of -0.00047. Iteration 1 RMS(Cart)= 0.00191994 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66009 0.00013 -0.00000 0.00036 0.00036 2.66046 R2 2.62577 -0.00005 0.00000 -0.00018 -0.00018 2.62559 R3 2.05213 -0.00009 -0.00000 -0.00021 -0.00021 2.05192 R4 2.77372 0.00029 0.00000 0.00082 0.00082 2.77454 R5 2.65958 -0.00002 -0.00000 -0.00016 -0.00016 2.65942 R6 2.58874 -0.00009 -0.00000 -0.00006 -0.00006 2.58868 R7 2.72800 -0.00002 -0.00000 -0.00025 -0.00026 2.72775 R8 2.56595 -0.00000 0.00000 0.00010 0.00010 2.56605 R9 2.03989 -0.00001 0.00000 -0.00003 -0.00003 2.03986 R10 2.58105 -0.00027 -0.00000 -0.00067 -0.00067 2.58038 R11 2.56530 0.00010 0.00000 0.00027 0.00027 2.56557 R12 2.03923 -0.00000 0.00000 -0.00001 -0.00001 2.03922 R13 2.04295 -0.00005 0.00000 -0.00008 -0.00007 2.04287 R14 2.63481 0.00005 -0.00000 0.00019 0.00019 2.63500 R15 2.04662 0.00000 0.00000 -0.00000 -0.00000 2.04662 R16 2.63494 -0.00010 0.00000 -0.00034 -0.00034 2.63460 R17 2.77315 0.00011 0.00000 0.00042 0.00043 2.77358 R18 2.62603 0.00004 0.00000 0.00016 0.00016 2.62619 R19 2.04661 -0.00001 0.00000 -0.00002 -0.00002 2.04660 R20 2.05169 -0.00001 0.00000 -0.00003 -0.00003 2.05166 R21 2.32758 0.00005 -0.00000 0.00000 -0.00000 2.32758 R22 2.32766 -0.00002 -0.00000 -0.00003 -0.00003 2.32763 A1 2.11324 0.00008 -0.00000 0.00041 0.00041 2.11366 A2 2.08459 -0.00005 -0.00000 -0.00020 -0.00020 2.08438 A3 2.08518 -0.00004 0.00000 -0.00020 -0.00020 2.08499 A4 2.11013 0.00000 -0.00000 -0.00007 -0.00007 2.11006 A5 2.06815 -0.00014 0.00000 -0.00052 -0.00051 2.06763 A6 2.10476 0.00014 -0.00000 0.00058 0.00058 2.10534 A7 2.21785 -0.00014 -0.00000 -0.00146 -0.00146 2.21639 A8 2.22800 0.00024 0.00000 0.00154 0.00154 2.22953 A9 1.83657 -0.00008 0.00000 -0.00018 -0.00017 1.83640 A10 1.93616 0.00002 -0.00000 0.00001 0.00001 1.93617 A11 2.32332 0.00003 -0.00000 0.00048 0.00048 2.32380 A12 2.02303 -0.00005 0.00000 -0.00042 -0.00042 2.02261 A13 1.86546 0.00008 0.00000 0.00014 0.00014 1.86560 A14 1.92873 -0.00007 0.00000 -0.00013 -0.00013 1.92860 A15 2.01829 0.00008 0.00000 0.00060 0.00060 2.01889 A16 2.33613 -0.00001 -0.00000 -0.00047 -0.00047 2.33566 A17 1.85775 0.00005 -0.00000 0.00016 0.00016 1.85791 A18 2.21307 0.00016 0.00000 0.00150 0.00150 2.21457 A19 2.21176 -0.00021 0.00000 -0.00167 -0.00167 2.21009 A20 2.07402 -0.00003 -0.00000 -0.00023 -0.00024 2.07378 A21 2.12289 0.00007 0.00000 0.00056 0.00056 2.12344 A22 2.08615 -0.00004 0.00000 -0.00031 -0.00031 2.08584 A23 2.12348 0.00001 0.00000 0.00010 0.00010 2.12358 A24 2.08001 -0.00007 -0.00000 -0.00027 -0.00027 2.07974 A25 2.07969 0.00006 -0.00000 0.00017 0.00017 2.07986 A26 2.07428 -0.00000 -0.00000 -0.00006 -0.00006 2.07422 A27 2.08596 -0.00004 -0.00000 -0.00011 -0.00011 2.08585 A28 2.12292 0.00004 0.00000 0.00017 0.00017 2.12309 A29 2.11301 0.00008 -0.00000 0.00031 0.00031 2.11333 A30 2.08602 -0.00007 -0.00000 -0.00024 -0.00024 2.08577 A31 2.08394 -0.00000 0.00000 -0.00004 -0.00003 2.08390 A32 2.05454 0.00010 -0.00000 0.00023 0.00023 2.05477 A33 2.05484 -0.00005 -0.00000 -0.00017 -0.00017 2.05467 A34 2.17380 -0.00004 0.00000 -0.00006 -0.00006 2.17374 D1 3.13778 -0.00023 -0.00001 0.00087 0.00086 3.13863 D2 -0.02228 0.00023 0.00001 0.00079 0.00081 -0.02147 D3 -0.02401 -0.00024 -0.00001 0.00189 0.00188 -0.02213 D4 3.09912 0.00023 0.00001 0.00181 0.00183 3.10095 D5 0.01632 -0.00010 -0.00001 -0.00050 -0.00051 0.01581 D6 3.14054 -0.00004 -0.00000 0.00058 0.00058 3.14112 D7 -3.10507 -0.00010 -0.00001 -0.00152 -0.00153 -3.10660 D8 0.01914 -0.00003 -0.00000 -0.00044 -0.00044 0.01870 D9 -0.62832 0.00127 0.00000 0.00000 0.00000 -0.62832 D10 2.56169 0.00071 -0.00003 0.00296 0.00294 2.56462 D11 2.53212 0.00080 -0.00003 0.00009 0.00007 2.53218 D12 -0.56106 0.00024 -0.00005 0.00305 0.00300 -0.55806 D13 0.01429 -0.00024 -0.00001 -0.00094 -0.00095 0.01334 D14 3.13308 -0.00016 -0.00001 0.00087 0.00086 3.13394 D15 3.13749 0.00022 0.00001 -0.00102 -0.00101 3.13648 D16 -0.02691 0.00030 0.00002 0.00079 0.00080 -0.02611 D17 -3.11167 -0.00026 -0.00001 0.00198 0.00197 -3.10971 D18 -0.01206 -0.00024 -0.00001 0.00410 0.00409 -0.00798 D19 -0.00981 0.00020 0.00001 -0.00040 -0.00039 -0.01019 D20 3.08981 0.00022 0.00002 0.00172 0.00173 3.09154 D21 3.11513 0.00023 0.00001 -0.00249 -0.00248 3.11265 D22 -0.06199 0.00026 0.00001 -0.00288 -0.00287 -0.06486 D23 0.01357 -0.00022 -0.00001 0.00001 -0.00001 0.01356 D24 3.11964 -0.00019 -0.00001 -0.00039 -0.00040 3.11924 D25 0.00228 -0.00010 -0.00001 0.00064 0.00063 0.00291 D26 -3.10525 -0.00012 -0.00001 -0.00110 -0.00111 -3.10636 D27 0.00692 -0.00005 -0.00000 -0.00064 -0.00064 0.00629 D28 -3.12639 0.00004 0.00000 -0.00071 -0.00070 -3.12709 D29 -0.01280 0.00017 0.00001 0.00039 0.00040 -0.01240 D30 -3.11890 0.00012 0.00001 0.00070 0.00070 -3.11820 D31 3.11844 0.00006 0.00000 0.00048 0.00049 3.11892 D32 0.01234 0.00001 -0.00000 0.00079 0.00079 0.01313 D33 -0.00212 -0.00002 -0.00000 0.00035 0.00035 -0.00177 D34 3.13473 0.00002 0.00000 0.00025 0.00025 3.13498 D35 -3.12671 -0.00009 -0.00000 -0.00072 -0.00072 -3.12743 D36 0.01015 -0.00005 -0.00000 -0.00082 -0.00082 0.00932 D37 -0.00563 0.00002 0.00000 -0.00049 -0.00049 -0.00612 D38 -3.14025 0.00006 0.00000 -0.00013 -0.00012 -3.14037 D39 3.14070 -0.00002 -0.00000 -0.00039 -0.00039 3.14031 D40 0.00608 0.00002 0.00000 -0.00002 -0.00002 0.00606 D41 -3.13590 -0.00002 -0.00000 0.00044 0.00043 -3.13547 D42 0.00625 -0.00001 -0.00000 0.00060 0.00060 0.00685 D43 0.00107 0.00002 0.00000 0.00034 0.00034 0.00141 D44 -3.13996 0.00003 0.00000 0.00050 0.00050 -3.13946 D45 -0.00067 0.00011 0.00001 0.00078 0.00079 0.00012 D46 -3.11948 0.00004 0.00000 -0.00102 -0.00102 -3.12050 D47 3.13380 0.00007 0.00000 0.00041 0.00041 3.13421 D48 0.01499 0.00000 -0.00000 -0.00139 -0.00139 0.01359 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.007748 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-1.722743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073742 -0.690030 1.450527 2 6 0 -0.016310 0.238310 1.496033 3 6 0 1.176404 -0.016953 2.313316 4 6 0 1.222133 -0.638901 3.533002 5 8 0 2.490713 -0.665899 4.016592 6 6 0 3.281025 -0.045251 3.092071 7 6 0 2.536905 0.379796 2.039070 8 1 0 2.900103 0.883307 1.154075 9 1 0 4.332364 0.000465 3.330973 10 1 0 0.464806 -1.066426 4.172445 11 6 0 -2.205893 -0.451230 0.681340 12 6 0 -2.274223 0.722897 -0.067694 13 6 0 -1.239466 1.657206 -0.060241 14 6 0 -0.117578 1.408893 0.721446 15 1 0 0.684885 2.139646 0.749376 16 1 0 -1.329851 2.558092 -0.654506 17 7 0 -3.463092 0.978769 -0.889463 18 8 0 -3.492870 2.020765 -1.545546 19 8 0 -4.362068 0.136882 -0.874459 20 1 0 -3.024402 -1.159200 0.639348 21 1 0 -0.995211 -1.616036 2.012106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407853 0.000000 3 C 2.502118 1.468222 0.000000 4 C 3.100058 2.540174 1.369870 0.000000 5 O 4.392108 3.668239 2.247152 1.357897 0.000000 6 C 4.698340 3.674257 2.244257 2.187664 1.365480 7 C 3.811520 2.614157 1.443463 2.235666 2.237455 8 H 4.284241 3.006397 2.263945 3.285117 3.280494 9 H 5.765314 4.725944 3.316024 3.181689 2.075041 10 H 3.149228 3.016122 2.250361 1.079449 2.070993 11 C 1.389402 2.435870 3.780459 4.463021 5.764381 12 C 2.396354 2.788949 4.257160 5.200386 6.427656 13 C 2.796320 2.435439 3.777963 4.923715 5.994299 14 C 2.418944 1.407305 2.498295 3.727350 4.686783 15 H 3.404623 2.159688 2.708951 3.969576 4.669775 16 H 3.879053 3.425141 4.660486 5.853939 6.841782 17 N 3.737571 4.256662 5.724873 6.642769 7.888099 18 O 4.709251 4.951244 6.391027 7.422717 8.599931 19 O 4.111257 4.951276 6.392202 7.156176 8.457390 20 H 2.164071 3.425720 4.664082 5.164978 6.485801 21 H 1.085829 2.159439 2.713614 2.860861 4.131874 6 7 8 9 10 6 C 0.000000 7 C 1.357641 0.000000 8 H 2.182464 1.081042 0.000000 9 H 1.079110 2.244232 2.751302 0.000000 10 H 3.184508 3.307029 4.340816 4.099309 0.000000 11 C 6.006888 5.002816 5.298647 7.069185 4.438345 12 C 6.436998 5.263376 5.319032 7.464572 5.355627 13 C 5.768039 4.505537 4.382867 6.729815 5.313977 14 C 4.391458 3.137110 3.093511 5.347456 4.286697 15 H 4.123341 2.861881 2.578636 4.954275 4.695182 16 H 6.486479 5.191544 4.895751 7.381475 6.297410 17 N 7.898376 6.703361 6.683967 8.918424 6.725631 18 O 8.465316 7.204197 7.032203 9.439086 7.608507 19 O 8.612979 7.492896 7.577020 9.659059 7.086459 20 H 6.856758 5.937665 6.287809 7.919070 4.966483 21 H 4.681867 4.057082 4.707059 5.721498 2.664729 11 12 13 14 15 11 C 0.000000 12 C 1.394380 0.000000 13 C 2.435041 1.394170 0.000000 14 C 2.796914 2.396758 1.389722 0.000000 15 H 3.882508 3.380991 2.142745 1.085692 0.000000 16 H 3.407044 2.145723 1.083012 2.164140 2.491012 17 N 2.468374 1.467714 2.468279 3.737980 4.608595 18 O 3.567365 2.313787 2.723258 4.111719 4.768065 19 O 2.723138 2.313737 3.567209 4.709630 5.667419 20 H 1.083024 2.145918 3.406987 3.879622 4.965209 21 H 2.143236 3.381131 3.881803 3.403857 4.303761 16 17 18 19 20 16 H 0.000000 17 N 2.664618 0.000000 18 O 2.400277 1.231702 0.000000 19 O 3.886512 1.231729 2.180568 0.000000 20 H 4.285302 2.664699 3.886567 2.400165 0.000000 21 H 4.964488 4.608964 5.667585 4.768722 2.492144 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7884347 0.2993533 0.2740868 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2021033886 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000628 -0.000206 -0.000141 Rot= 1.000000 0.000016 -0.000062 0.000018 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) = -665.581688444 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599653 0.000576342 0.000999084 2 6 0.000999859 -0.001566813 -0.001896884 3 6 -0.000602913 0.002282834 0.001556611 4 6 0.000251354 -0.001269144 -0.000629590 5 8 -0.000021605 0.000021246 -0.000061585 6 6 -0.000004489 -0.000046451 0.000061590 7 6 -0.000064389 0.000012754 -0.000044407 8 1 0.000024619 -0.000005703 0.000016808 9 1 0.000004330 0.000011632 -0.000006611 10 1 0.000003123 0.000000717 -0.000007232 11 6 0.000021673 -0.000017694 0.000023276 12 6 0.000005415 0.000015394 -0.000011904 13 6 0.000011584 0.000010021 0.000022919 14 6 -0.000046218 -0.000026913 -0.000019338 15 1 0.000022420 -0.000004078 0.000003621 16 1 -0.000012939 -0.000004537 -0.000009773 17 7 0.000009872 -0.000017169 0.000019460 18 8 -0.000003197 0.000018147 -0.000014725 19 8 -0.000001051 0.000000755 -0.000001943 20 1 0.000003140 0.000005424 0.000005947 21 1 -0.000000937 0.000003237 -0.000005326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282834 RMS 0.000546809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001273748 RMS 0.000192034 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 28 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-06 DEPred=-1.72D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-03 DXNew= 1.8977D+00 2.9284D-02 Trust test= 1.01D+00 RLast= 9.76D-03 DXMaxT set to 1.13D+00 ITU= 1 1 0 Eigenvalues --- 0.00407 0.01010 0.01421 0.01544 0.01685 Eigenvalues --- 0.01795 0.01821 0.01978 0.02143 0.02278 Eigenvalues --- 0.02383 0.02475 0.02736 0.02771 0.05002 Eigenvalues --- 0.05226 0.10648 0.11171 0.12265 0.12552 Eigenvalues --- 0.13522 0.14553 0.15654 0.16000 0.16667 Eigenvalues --- 0.18541 0.20309 0.22068 0.22652 0.23734 Eigenvalues --- 0.25488 0.28068 0.29922 0.33365 0.34524 Eigenvalues --- 0.35166 0.35468 0.35605 0.35893 0.36180 Eigenvalues --- 0.36242 0.36710 0.37398 0.39678 0.40862 Eigenvalues --- 0.42553 0.43717 0.45312 0.47352 0.47982 Eigenvalues --- 0.48714 0.50758 0.52176 0.53992 0.86236 Eigenvalues --- 0.910171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.83802745D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98944 0.01056 Iteration 1 RMS(Cart)= 0.00012349 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66046 0.00002 -0.00000 0.00005 0.00005 2.66050 R2 2.62559 -0.00003 0.00000 -0.00007 -0.00007 2.62552 R3 2.05192 -0.00001 0.00000 -0.00002 -0.00002 2.05190 R4 2.77454 -0.00002 -0.00001 -0.00004 -0.00005 2.77449 R5 2.65942 -0.00001 0.00000 -0.00002 -0.00002 2.65940 R6 2.58868 -0.00000 0.00000 0.00001 0.00001 2.58869 R7 2.72775 -0.00002 0.00000 -0.00004 -0.00004 2.72771 R8 2.56605 -0.00005 -0.00000 -0.00011 -0.00011 2.56595 R9 2.03986 -0.00001 0.00000 -0.00002 -0.00002 2.03985 R10 2.58038 -0.00005 0.00001 -0.00013 -0.00013 2.58026 R11 2.56557 0.00003 -0.00000 0.00006 0.00006 2.56563 R12 2.03922 0.00000 0.00000 0.00001 0.00001 2.03923 R13 2.04287 -0.00001 0.00000 -0.00002 -0.00002 2.04285 R14 2.63500 0.00002 -0.00000 0.00003 0.00003 2.63503 R15 2.04662 -0.00001 0.00000 -0.00002 -0.00002 2.04660 R16 2.63460 -0.00001 0.00000 -0.00003 -0.00003 2.63457 R17 2.77358 -0.00001 -0.00000 0.00001 0.00000 2.77358 R18 2.62619 -0.00001 -0.00000 -0.00004 -0.00004 2.62615 R19 2.04660 0.00000 0.00000 0.00001 0.00001 2.04660 R20 2.05166 0.00001 0.00000 0.00004 0.00004 2.05170 R21 2.32758 0.00002 0.00000 0.00002 0.00002 2.32760 R22 2.32763 -0.00000 0.00000 -0.00001 -0.00001 2.32762 A1 2.11366 -0.00001 -0.00000 -0.00001 -0.00001 2.11365 A2 2.08438 0.00000 0.00000 0.00002 0.00002 2.08441 A3 2.08499 0.00000 0.00000 -0.00001 -0.00001 2.08498 A4 2.11006 -0.00000 0.00000 -0.00005 -0.00005 2.11001 A5 2.06763 0.00000 0.00001 -0.00004 -0.00003 2.06760 A6 2.10534 0.00001 -0.00001 0.00008 0.00008 2.10542 A7 2.21639 0.00005 0.00002 0.00022 0.00024 2.21663 A8 2.22953 -0.00002 -0.00002 -0.00016 -0.00017 2.22936 A9 1.83640 -0.00000 0.00000 -0.00006 -0.00006 1.83634 A10 1.93617 0.00001 -0.00000 0.00003 0.00003 1.93621 A11 2.32380 -0.00001 -0.00001 -0.00000 -0.00001 2.32379 A12 2.02261 0.00000 0.00000 -0.00003 -0.00002 2.02259 A13 1.86560 0.00001 -0.00000 0.00004 0.00004 1.86564 A14 1.92860 -0.00000 0.00000 -0.00003 -0.00003 1.92856 A15 2.01889 0.00001 -0.00001 0.00011 0.00010 2.01899 A16 2.33566 -0.00001 0.00000 -0.00008 -0.00007 2.33559 A17 1.85791 -0.00001 -0.00000 0.00002 0.00002 1.85792 A18 2.21457 0.00004 -0.00002 0.00028 0.00027 2.21484 A19 2.21009 -0.00003 0.00002 -0.00030 -0.00028 2.20981 A20 2.07378 0.00000 0.00000 0.00000 0.00001 2.07379 A21 2.12344 -0.00000 -0.00001 -0.00001 -0.00002 2.12343 A22 2.08584 0.00000 0.00000 0.00001 0.00001 2.08586 A23 2.12358 0.00000 -0.00000 0.00002 0.00002 2.12359 A24 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A25 2.07986 -0.00001 -0.00000 -0.00002 -0.00002 2.07984 A26 2.07422 -0.00001 0.00000 -0.00004 -0.00004 2.07418 A27 2.08585 -0.00001 0.00000 -0.00009 -0.00009 2.08576 A28 2.12309 0.00002 -0.00000 0.00014 0.00013 2.12322 A29 2.11333 0.00001 -0.00000 0.00006 0.00006 2.11338 A30 2.08577 -0.00002 0.00000 -0.00015 -0.00015 2.08562 A31 2.08390 0.00001 0.00000 0.00009 0.00009 2.08399 A32 2.05477 0.00000 -0.00000 0.00002 0.00002 2.05479 A33 2.05467 0.00000 0.00000 -0.00001 -0.00000 2.05467 A34 2.17374 -0.00000 0.00000 -0.00001 -0.00001 2.17373 D1 3.13863 -0.00025 -0.00001 -0.00011 -0.00012 3.13851 D2 -0.02147 0.00021 -0.00001 -0.00024 -0.00025 -0.02172 D3 -0.02213 -0.00028 -0.00002 0.00000 -0.00002 -0.02215 D4 3.10095 0.00018 -0.00002 -0.00013 -0.00015 3.10080 D5 0.01581 -0.00009 0.00001 0.00010 0.00010 0.01592 D6 3.14112 -0.00006 -0.00001 0.00018 0.00017 3.14129 D7 -3.10660 -0.00006 0.00002 -0.00001 0.00000 -3.10660 D8 0.01870 -0.00003 0.00000 0.00007 0.00008 0.01878 D9 -0.62832 0.00127 -0.00000 0.00000 0.00000 -0.62832 D10 2.56462 0.00070 -0.00003 -0.00015 -0.00018 2.56444 D11 2.53218 0.00080 -0.00000 0.00013 0.00013 2.53232 D12 -0.55806 0.00023 -0.00003 -0.00002 -0.00005 -0.55811 D13 0.01334 -0.00021 0.00001 0.00026 0.00027 0.01361 D14 3.13394 -0.00018 -0.00001 0.00033 0.00032 3.13427 D15 3.13648 0.00025 0.00001 0.00013 0.00014 3.13662 D16 -0.02611 0.00028 -0.00001 0.00020 0.00019 -0.02591 D17 -3.10971 -0.00027 -0.00002 -0.00017 -0.00019 -3.10990 D18 -0.00798 -0.00028 -0.00004 0.00009 0.00005 -0.00793 D19 -0.01019 0.00020 0.00000 -0.00005 -0.00005 -0.01024 D20 3.09154 0.00019 -0.00002 0.00021 0.00019 3.09173 D21 3.11265 0.00028 0.00003 0.00015 0.00017 3.11283 D22 -0.06486 0.00030 0.00003 0.00023 0.00026 -0.06460 D23 0.01356 -0.00020 0.00000 0.00002 0.00002 0.01358 D24 3.11924 -0.00018 0.00000 0.00010 0.00010 3.11934 D25 0.00291 -0.00012 -0.00001 0.00007 0.00006 0.00297 D26 -3.10636 -0.00011 0.00001 -0.00014 -0.00013 -3.10649 D27 0.00629 -0.00002 0.00001 -0.00006 -0.00005 0.00623 D28 -3.12709 0.00006 0.00001 -0.00014 -0.00013 -3.12722 D29 -0.01240 0.00014 -0.00000 0.00003 0.00002 -0.01238 D30 -3.11820 0.00011 -0.00001 -0.00007 -0.00008 -3.11828 D31 3.11892 0.00004 -0.00001 0.00012 0.00012 3.11904 D32 0.01313 0.00001 -0.00001 0.00003 0.00002 0.01315 D33 -0.00177 -0.00003 -0.00000 0.00003 0.00003 -0.00174 D34 3.13498 0.00000 -0.00000 -0.00003 -0.00003 3.13495 D35 -3.12743 -0.00007 0.00001 -0.00005 -0.00004 -3.12747 D36 0.00932 -0.00003 0.00001 -0.00011 -0.00010 0.00922 D37 -0.00612 0.00004 0.00001 -0.00002 -0.00001 -0.00613 D38 -3.14037 0.00006 0.00000 -0.00020 -0.00020 -3.14057 D39 3.14031 -0.00000 0.00000 0.00004 0.00005 3.14036 D40 0.00606 0.00002 0.00000 -0.00014 -0.00014 0.00592 D41 -3.13547 -0.00002 -0.00000 0.00008 0.00008 -3.13539 D42 0.00685 -0.00002 -0.00001 0.00006 0.00005 0.00690 D43 0.00141 0.00002 -0.00000 0.00003 0.00002 0.00143 D44 -3.13946 0.00002 -0.00001 -0.00000 -0.00001 -3.13947 D45 0.00012 0.00009 -0.00001 -0.00013 -0.00014 -0.00002 D46 -3.12050 0.00006 0.00001 -0.00021 -0.00019 -3.12069 D47 3.13421 0.00006 -0.00000 0.00005 0.00005 3.13426 D48 0.01359 0.00003 0.00001 -0.00002 -0.00001 0.01359 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.627989D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4682 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4073 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3699 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3579 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0794 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3655 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3576 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0791 -DE/DX = 0.0 ! ! R13 R(7,8) 1.081 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3942 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4677 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3897 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2317 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2317 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.1037 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.4264 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.4609 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8975 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.4666 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.6273 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.9899 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7428 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.2178 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.9345 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.1438 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.8871 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8908 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.5005 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6738 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8235 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.4503 -DE/DX = 0.0 ! ! A18 A(3,7,8) 126.8854 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.6289 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.819 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6644 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.5101 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.672 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.1604 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.1671 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.844 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5104 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.6442 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.0846 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.5058 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.3987 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7298 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7239 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5463 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.8303 -DE/DX = -0.0003 ! ! D2 D(11,1,2,14) -1.2302 -DE/DX = 0.0002 ! ! D3 D(21,1,2,3) -1.2681 -DE/DX = -0.0003 ! ! D4 D(21,1,2,14) 177.6714 -DE/DX = 0.0002 ! ! D5 D(2,1,11,12) 0.9061 -DE/DX = -0.0001 ! ! D6 D(2,1,11,20) 179.9727 -DE/DX = -0.0001 ! ! D7 D(21,1,11,12) -177.9952 -DE/DX = -0.0001 ! ! D8 D(21,1,11,20) 1.0715 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -36.0001 -DE/DX = 0.0013 ! ! D10 D(1,2,3,7) 146.9422 -DE/DX = 0.0007 ! ! D11 D(14,2,3,4) 145.0834 -DE/DX = 0.0008 ! ! D12 D(14,2,3,7) -31.9744 -DE/DX = 0.0002 ! ! D13 D(1,2,14,13) 0.7646 -DE/DX = -0.0002 ! ! D14 D(1,2,14,15) 179.5617 -DE/DX = -0.0002 ! ! D15 D(3,2,14,13) 179.707 -DE/DX = 0.0003 ! ! D16 D(3,2,14,15) -1.4959 -DE/DX = 0.0003 ! ! D17 D(2,3,4,5) -178.1732 -DE/DX = -0.0003 ! ! D18 D(2,3,4,10) -0.4569 -DE/DX = -0.0003 ! ! D19 D(7,3,4,5) -0.5841 -DE/DX = 0.0002 ! ! D20 D(7,3,4,10) 177.1322 -DE/DX = 0.0002 ! ! D21 D(2,3,7,6) 178.3419 -DE/DX = 0.0003 ! ! D22 D(2,3,7,8) -3.716 -DE/DX = 0.0003 ! ! D23 D(4,3,7,6) 0.7771 -DE/DX = -0.0002 ! ! D24 D(4,3,7,8) 178.7192 -DE/DX = -0.0002 ! ! D25 D(3,4,5,6) 0.1668 -DE/DX = -0.0001 ! ! D26 D(10,4,5,6) -177.9812 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.3601 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.1691 -DE/DX = 0.0001 ! ! D29 D(5,6,7,3) -0.7108 -DE/DX = 0.0001 ! ! D30 D(5,6,7,8) -178.6597 -DE/DX = 0.0001 ! ! D31 D(9,6,7,3) 178.7012 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.7522 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.1014 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) 179.6213 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.1885 -DE/DX = -0.0001 ! ! D36 D(20,11,12,17) 0.5342 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -0.3506 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) -179.9301 -DE/DX = 0.0001 ! ! D39 D(17,12,13,14) 179.9267 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.3472 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) -179.6492 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.3923 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.0805 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.878 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.0071 -DE/DX = 0.0001 ! ! D46 D(12,13,14,15) -178.7913 -DE/DX = 0.0001 ! ! D47 D(16,13,14,2) 179.5773 -DE/DX = 0.0001 ! ! D48 D(16,13,14,15) 0.7789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02884503 RMS(Int)= 0.01559131 Iteration 2 RMS(Cart)= 0.00148590 RMS(Int)= 0.01557440 Iteration 3 RMS(Cart)= 0.00001514 RMS(Int)= 0.01557439 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01557439 Iteration 1 RMS(Cart)= 0.01730168 RMS(Int)= 0.00895691 Iteration 2 RMS(Cart)= 0.00993564 RMS(Int)= 0.00999033 Iteration 3 RMS(Cart)= 0.00570876 RMS(Int)= 0.01135036 Iteration 4 RMS(Cart)= 0.00328112 RMS(Int)= 0.01230440 Iteration 5 RMS(Cart)= 0.00188616 RMS(Int)= 0.01289647 Iteration 6 RMS(Cart)= 0.00108438 RMS(Int)= 0.01324921 Iteration 7 RMS(Cart)= 0.00062345 RMS(Int)= 0.01345575 Iteration 8 RMS(Cart)= 0.00035846 RMS(Int)= 0.01357567 Iteration 9 RMS(Cart)= 0.00020611 RMS(Int)= 0.01364500 Iteration 10 RMS(Cart)= 0.00011851 RMS(Int)= 0.01368499 Iteration 11 RMS(Cart)= 0.00006814 RMS(Int)= 0.01370802 Iteration 12 RMS(Cart)= 0.00003918 RMS(Int)= 0.01372127 Iteration 13 RMS(Cart)= 0.00002253 RMS(Int)= 0.01372890 Iteration 14 RMS(Cart)= 0.00001295 RMS(Int)= 0.01373329 Iteration 15 RMS(Cart)= 0.00000745 RMS(Int)= 0.01373581 Iteration 16 RMS(Cart)= 0.00000428 RMS(Int)= 0.01373726 Iteration 17 RMS(Cart)= 0.00000246 RMS(Int)= 0.01373809 Iteration 18 RMS(Cart)= 0.00000142 RMS(Int)= 0.01373857 Iteration 19 RMS(Cart)= 0.00000081 RMS(Int)= 0.01373885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084557 -0.662595 1.482910 2 6 0 0.002863 0.232042 1.466254 3 6 0 1.179665 0.003920 2.314115 4 6 0 1.230724 -0.721089 3.475762 5 8 0 2.489256 -0.731842 3.985541 6 6 0 3.272484 -0.017432 3.124249 7 6 0 2.533940 0.447576 2.084150 8 1 0 2.897910 1.011434 1.236411 9 1 0 4.317865 0.044407 3.384847 10 1 0 0.481487 -1.237081 4.057642 11 6 0 -2.222364 -0.424908 0.721855 12 6 0 -2.275019 0.722745 -0.068182 13 6 0 -1.221689 1.635222 -0.104242 14 6 0 -0.094184 1.388482 0.669824 15 1 0 0.718972 2.107950 0.670904 16 1 0 -1.304333 2.521030 -0.721908 17 7 0 -3.470516 0.977622 -0.880601 18 8 0 -3.487530 1.997624 -1.570956 19 8 0 -4.387415 0.156970 -0.824067 20 1 0 -3.059581 -1.112084 0.721284 21 1 0 -1.023346 -1.564893 2.084019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408239 0.000000 3 C 2.502368 1.468255 0.000000 4 C 3.055390 2.540517 1.370281 0.000000 5 O 4.363495 3.668519 2.247229 1.357900 0.000000 6 C 4.700429 3.674453 2.244251 2.188031 1.365889 7 C 3.832426 2.614307 1.443528 2.236232 2.237925 8 H 4.327029 3.006921 2.264706 3.285702 3.280812 9 H 5.770908 4.726039 3.316082 3.181931 2.075381 10 H 3.067861 3.017068 2.251094 1.079903 2.071618 11 C 1.389354 2.436667 3.780607 4.426686 5.739792 12 C 2.396300 2.789987 4.257568 5.189839 6.422367 13 C 2.796037 2.436165 3.778373 4.937911 6.008363 14 C 2.418443 1.407505 2.498679 3.752194 4.707857 15 H 3.404114 2.159728 2.709119 4.016539 4.710111 16 H 3.878788 3.425826 4.660851 5.878630 6.865316 17 N 3.737552 4.257697 5.725251 6.630625 7.881655 18 O 4.709261 4.952249 6.391505 7.424465 8.605034 19 O 4.111290 4.952348 6.392495 7.129026 8.438656 20 H 2.163986 3.426400 4.664095 5.113389 6.448996 21 H 1.085919 2.159564 2.714292 2.780250 4.080213 6 7 8 9 10 6 C 0.000000 7 C 1.357750 0.000000 8 H 2.182385 1.081236 0.000000 9 H 1.079146 2.244270 2.750853 0.000000 10 H 3.185661 3.308369 4.342150 4.100324 0.000000 11 C 6.010897 5.023893 5.342757 7.077173 4.370116 12 C 6.443156 5.275825 5.342705 7.473263 5.334948 13 C 5.775120 4.506031 4.376935 6.737292 5.335936 14 C 4.397187 3.129322 3.068520 5.352015 4.324615 15 H 4.129961 2.836938 2.503980 4.957392 4.766092 16 H 6.494919 5.187053 4.875730 7.389737 6.336928 17 N 7.905505 6.717454 6.711165 8.928820 6.701454 18 O 8.473676 7.212527 7.044695 9.449827 7.609043 19 O 8.619377 7.513144 7.619162 9.670032 7.034250 20 H 6.860580 5.964681 6.345580 7.928351 4.866834 21 H 4.683041 4.087092 4.767825 5.728048 2.503432 11 12 13 14 15 11 C 0.000000 12 C 1.394288 0.000000 13 C 2.434732 1.394065 0.000000 14 C 2.796469 2.396643 1.389722 0.000000 15 H 3.881935 3.380683 2.142543 1.085752 0.000000 16 H 3.406726 2.145558 1.083050 2.164265 2.490848 17 N 2.468368 1.467720 2.468277 3.737946 4.608321 18 O 3.567392 2.313834 2.723347 4.111805 4.767889 19 O 2.723216 2.313802 3.567239 4.709582 5.667137 20 H 1.083118 2.146018 3.406909 3.879311 4.964737 21 H 2.143059 3.381115 3.881825 3.403780 4.303760 16 17 18 19 20 16 H 0.000000 17 N 2.664516 0.000000 18 O 2.400247 1.231780 0.000000 19 O 3.886465 1.231815 2.180743 0.000000 20 H 4.285232 2.664915 3.886873 2.400365 0.000000 21 H 4.964570 4.608904 5.667677 4.768515 2.491653 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7875231 0.3001388 0.2733751 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2888053235 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.07D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.007944 -0.014195 -0.003847 Rot= 0.999997 0.001173 -0.001193 0.001657 Ang= 0.27 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) = -665.581729478 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192654 -0.000532314 -0.001246597 2 6 -0.001903354 0.003247248 0.004801204 3 6 0.000559191 -0.004595679 -0.004107846 4 6 0.000085592 0.001281774 0.001069876 5 8 -0.000217615 -0.000151830 -0.000358684 6 6 0.000130569 -0.000994010 -0.000823774 7 6 -0.000334369 0.001796184 0.001421171 8 1 -0.000027357 0.000442143 0.000576169 9 1 -0.000066707 0.000119573 0.000098376 10 1 0.000459498 0.000679674 0.000320024 11 6 0.000510612 -0.000492425 0.000419834 12 6 -0.000207349 0.000298516 -0.000373746 13 6 0.000119010 -0.000001567 0.000046207 14 6 0.000884210 -0.001027406 -0.001369310 15 1 -0.000088360 -0.000035801 -0.000241811 16 1 -0.000012804 -0.000004279 0.000042861 17 7 0.000184331 -0.000020839 0.000139292 18 8 -0.000031683 -0.000016808 -0.000012047 19 8 0.000011679 0.000018191 -0.000018571 20 1 0.000026629 0.000096223 0.000070332 21 1 -0.000274377 -0.000106569 -0.000452961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004801204 RMS 0.001220725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001557602 RMS 0.000422399 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 29 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00407 0.01016 0.01421 0.01546 0.01686 Eigenvalues --- 0.01795 0.01821 0.01979 0.02143 0.02277 Eigenvalues --- 0.02384 0.02475 0.02736 0.02771 0.05001 Eigenvalues --- 0.05226 0.10648 0.11171 0.12265 0.12553 Eigenvalues --- 0.13536 0.14551 0.15656 0.16001 0.16658 Eigenvalues --- 0.18538 0.20292 0.22065 0.22650 0.23732 Eigenvalues --- 0.25488 0.28066 0.29921 0.33368 0.34524 Eigenvalues --- 0.35165 0.35468 0.35604 0.35893 0.36180 Eigenvalues --- 0.36242 0.36708 0.37397 0.39677 0.40861 Eigenvalues --- 0.42552 0.43714 0.45305 0.47349 0.47980 Eigenvalues --- 0.48712 0.50758 0.52178 0.53992 0.86236 Eigenvalues --- 0.910171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.48368116D-04 EMin= 4.06580355D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03412255 RMS(Int)= 0.00053343 Iteration 2 RMS(Cart)= 0.00114476 RMS(Int)= 0.00010358 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00010358 Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000671 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000727 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000762 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66119 0.00028 0.00000 0.00107 0.00111 2.66229 R2 2.62550 -0.00053 0.00000 -0.00165 -0.00165 2.62385 R3 2.05209 -0.00018 0.00000 -0.00040 -0.00040 2.05169 R4 2.77460 -0.00035 0.00000 -0.00309 -0.00309 2.77151 R5 2.65980 0.00004 0.00000 0.00042 0.00046 2.66026 R6 2.58946 0.00024 0.00000 0.00136 0.00139 2.59085 R7 2.72787 0.00019 0.00000 0.00122 0.00125 2.72913 R8 2.56606 -0.00040 0.00000 -0.00181 -0.00182 2.56424 R9 2.04072 -0.00047 0.00000 -0.00117 -0.00117 2.03955 R10 2.58116 -0.00035 0.00000 -0.00036 -0.00040 2.58076 R11 2.56578 -0.00038 0.00000 -0.00124 -0.00126 2.56452 R12 2.03929 -0.00003 0.00000 -0.00012 -0.00012 2.03917 R13 2.04324 -0.00023 0.00000 -0.00068 -0.00068 2.04256 R14 2.63482 0.00026 0.00000 0.00094 0.00089 2.63572 R15 2.04680 -0.00008 0.00000 -0.00023 -0.00023 2.04657 R16 2.63440 -0.00014 0.00000 -0.00030 -0.00035 2.63405 R17 2.77359 -0.00020 0.00000 -0.00158 -0.00158 2.77201 R18 2.62619 -0.00015 0.00000 -0.00046 -0.00046 2.62573 R19 2.04667 -0.00003 0.00000 -0.00005 -0.00005 2.04662 R20 2.05177 -0.00009 0.00000 -0.00038 -0.00038 2.05140 R21 2.32773 -0.00001 0.00000 0.00022 0.00022 2.32795 R22 2.32779 -0.00002 0.00000 0.00016 0.00016 2.32795 A1 2.11439 0.00006 0.00000 0.00093 0.00100 2.11540 A2 2.08390 0.00040 0.00000 0.00337 0.00334 2.08724 A3 2.08464 -0.00046 0.00000 -0.00431 -0.00435 2.08030 A4 2.10990 0.00083 0.00000 0.00394 0.00344 2.11334 A5 2.06624 -0.00022 0.00000 -0.00179 -0.00212 2.06412 A6 2.10560 -0.00055 0.00000 0.00062 0.00012 2.10572 A7 2.21631 0.00096 0.00000 0.00536 0.00497 2.22128 A8 2.22963 -0.00040 0.00000 -0.00143 -0.00182 2.22781 A9 1.83662 -0.00051 0.00000 -0.00230 -0.00259 1.83403 A10 1.93583 0.00022 0.00000 0.00160 0.00163 1.93746 A11 2.32368 0.00025 0.00000 0.00197 0.00195 2.32563 A12 2.02301 -0.00047 0.00000 -0.00368 -0.00369 2.01932 A13 1.86564 0.00008 0.00000 0.00013 0.00007 1.86570 A14 1.92865 -0.00004 0.00000 -0.00028 -0.00037 1.92829 A15 2.01881 -0.00000 0.00000 0.00039 0.00038 2.01919 A16 2.33546 0.00005 0.00000 0.00022 0.00021 2.33567 A17 1.85774 0.00028 0.00000 0.00151 0.00153 1.85926 A18 2.21554 0.00005 0.00000 0.00266 0.00265 2.21819 A19 2.20945 -0.00033 0.00000 -0.00426 -0.00427 2.20518 A20 2.07388 0.00012 0.00000 0.00090 0.00089 2.07476 A21 2.12324 -0.00006 0.00000 -0.00069 -0.00068 2.12256 A22 2.08602 -0.00006 0.00000 -0.00024 -0.00023 2.08578 A23 2.12338 -0.00011 0.00000 -0.00145 -0.00151 2.12187 A24 2.07983 0.00005 0.00000 0.00070 0.00073 2.08056 A25 2.07997 0.00006 0.00000 0.00075 0.00078 2.08075 A26 2.07418 -0.00000 0.00000 0.00061 0.00059 2.07478 A27 2.08568 0.00000 0.00000 -0.00009 -0.00009 2.08560 A28 2.12325 -0.00000 0.00000 -0.00047 -0.00047 2.12278 A29 2.11413 0.00016 0.00000 0.00119 0.00126 2.11539 A30 2.08546 0.00010 0.00000 0.00172 0.00168 2.08715 A31 2.08349 -0.00026 0.00000 -0.00297 -0.00301 2.08048 A32 2.05474 0.00004 0.00000 0.00022 0.00022 2.05496 A33 2.05465 -0.00000 0.00000 0.00005 0.00005 2.05470 A34 2.17379 -0.00004 0.00000 -0.00027 -0.00027 2.17352 D1 3.09774 0.00067 0.00000 0.03027 0.03028 3.12802 D2 0.01356 -0.00062 0.00000 -0.02483 -0.02481 -0.01125 D3 -0.06785 0.00063 0.00000 0.02988 0.02989 -0.03797 D4 3.13115 -0.00066 0.00000 -0.02522 -0.02520 3.10595 D5 0.00060 0.00025 0.00000 0.01016 0.01017 0.01076 D6 3.13140 0.00018 0.00000 0.00747 0.00747 3.13887 D7 -3.11699 0.00028 0.00000 0.01044 0.01046 -3.10653 D8 0.01382 0.00021 0.00000 0.00775 0.00776 0.02158 D9 -0.41888 -0.00109 0.00000 0.00000 0.00000 -0.41888 D10 2.67917 0.00023 0.00000 0.05690 0.05692 2.73609 D11 2.66400 0.00023 0.00000 0.05627 0.05633 2.72033 D12 -0.52113 0.00156 0.00000 0.11317 0.11325 -0.40788 D13 -0.02164 0.00063 0.00000 0.02535 0.02531 0.00367 D14 3.10397 0.00061 0.00000 0.02128 0.02122 3.12519 D15 -3.10597 -0.00070 0.00000 -0.02973 -0.02964 -3.13561 D16 0.01964 -0.00072 0.00000 -0.03380 -0.03373 -0.01409 D17 3.12916 0.00002 0.00000 0.02156 0.02165 -3.13238 D18 -0.05424 0.00021 0.00000 0.01814 0.01819 -0.03605 D19 0.02324 -0.00107 0.00000 -0.02503 -0.02500 -0.00176 D20 3.12303 -0.00087 0.00000 -0.02845 -0.02846 3.09457 D21 -3.12579 0.00004 0.00000 -0.02136 -0.02122 3.13618 D22 -0.01539 -0.00025 0.00000 -0.02417 -0.02406 -0.03945 D23 -0.02024 0.00117 0.00000 0.02589 0.02585 0.00561 D24 3.09016 0.00088 0.00000 0.02308 0.02301 3.11317 D25 -0.01728 0.00055 0.00000 0.01451 0.01453 -0.00276 D26 -3.12497 0.00037 0.00000 0.01716 0.01720 -3.10776 D27 0.00351 0.00024 0.00000 0.00305 0.00303 0.00655 D28 -3.11679 -0.00034 0.00000 -0.01030 -0.01030 -3.12709 D29 0.01055 -0.00088 0.00000 -0.01813 -0.01812 -0.00757 D30 -3.10000 -0.00060 0.00000 -0.01549 -0.01547 -3.11546 D31 3.12554 -0.00016 0.00000 -0.00146 -0.00147 3.12407 D32 0.01500 0.00013 0.00000 0.00118 0.00119 0.01619 D33 -0.00736 0.00012 0.00000 0.00471 0.00471 -0.00265 D34 3.13602 -0.00001 0.00000 -0.00032 -0.00032 3.13570 D35 -3.13840 0.00018 0.00000 0.00735 0.00735 -3.13105 D36 0.00498 0.00006 0.00000 0.00232 0.00232 0.00731 D37 -0.00049 -0.00010 0.00000 -0.00421 -0.00421 -0.00470 D38 -3.12964 -0.00020 0.00000 -0.00872 -0.00871 -3.13836 D39 3.13931 0.00002 0.00000 0.00082 0.00082 3.14013 D40 0.01016 -0.00008 0.00000 -0.00369 -0.00368 0.00647 D41 -3.13865 0.00006 0.00000 0.00199 0.00199 -3.13666 D42 0.00363 0.00005 0.00000 0.00193 0.00193 0.00557 D43 0.00469 -0.00005 0.00000 -0.00291 -0.00291 0.00178 D44 -3.13621 -0.00007 0.00000 -0.00297 -0.00297 -3.13918 D45 0.01527 -0.00028 0.00000 -0.01117 -0.01116 0.00411 D46 -3.11036 -0.00026 0.00000 -0.00715 -0.00713 -3.11749 D47 -3.13904 -0.00018 0.00000 -0.00656 -0.00656 3.13759 D48 0.01852 -0.00016 0.00000 -0.00253 -0.00253 0.01599 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.149380 0.001800 NO RMS Displacement 0.033958 0.001200 NO Predicted change in Energy=-2.832763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105292 -0.654046 1.503926 2 6 0 -0.011092 0.233251 1.489072 3 6 0 1.176625 -0.015299 2.312796 4 6 0 1.249331 -0.760384 3.461382 5 8 0 2.510660 -0.761154 3.961710 6 6 0 3.272626 -0.003889 3.118483 7 6 0 2.516256 0.481092 2.101440 8 1 0 2.863464 1.090482 1.279012 9 1 0 4.316430 0.079664 3.379083 10 1 0 0.514948 -1.296756 4.042625 11 6 0 -2.237491 -0.412816 0.737238 12 6 0 -2.275611 0.725271 -0.068158 13 6 0 -1.208892 1.621194 -0.116549 14 6 0 -0.086401 1.370776 0.663162 15 1 0 0.738080 2.076741 0.646796 16 1 0 -1.275635 2.495978 -0.751558 17 7 0 -3.465125 0.983312 -0.886828 18 8 0 -3.467796 1.993402 -1.592009 19 8 0 -4.392540 0.175144 -0.820958 20 1 0 -3.081335 -1.091628 0.741694 21 1 0 -1.056580 -1.555235 2.107453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408825 0.000000 3 C 2.503879 1.466619 0.000000 4 C 3.063852 2.542830 1.371017 0.000000 5 O 4.373474 3.669062 2.248303 1.356937 0.000000 6 C 4.711227 3.673421 2.245548 2.187141 1.365678 7 C 3.842027 2.612262 1.444192 2.235130 2.236920 8 H 4.341081 3.007000 2.266471 3.285402 3.278703 9 H 5.783563 4.724741 3.317282 3.181123 2.075387 10 H 3.079487 3.022958 2.252167 1.079285 2.067917 11 C 1.388480 2.437110 3.781082 4.438433 5.750086 12 C 2.396584 2.791969 4.258558 5.204809 6.430994 13 C 2.795244 2.437032 3.777634 4.951400 6.011892 14 C 2.417628 1.407750 2.497545 3.762453 4.708531 15 H 3.404392 2.160820 2.710076 4.028964 4.710025 16 H 3.877999 3.426284 4.659437 5.893065 6.867302 17 N 3.737039 4.258853 5.725439 6.646315 7.890594 18 O 4.709057 4.953785 6.391637 7.441195 8.612392 19 O 4.110796 4.953453 6.393143 7.144534 8.450132 20 H 2.162689 3.426408 4.664447 5.124558 6.461278 21 H 1.085707 2.161971 2.720435 2.789648 4.098052 6 7 8 9 10 6 C 0.000000 7 C 1.357085 0.000000 8 H 2.179154 1.080877 0.000000 9 H 1.079082 2.243689 2.746481 0.000000 10 H 3.182818 3.306687 4.341888 4.097082 0.000000 11 C 6.016555 5.025757 5.345387 7.083484 4.391224 12 C 6.439666 5.265811 5.325255 7.466946 5.364173 13 C 5.761105 4.482860 4.337434 6.717510 5.365145 14 C 4.381937 3.103869 3.026474 5.331802 4.347196 15 H 4.106359 2.797140 2.426863 4.925271 4.791860 16 H 6.474043 5.155366 4.819832 7.360160 6.369868 17 N 7.900277 6.705139 6.689797 8.920043 6.733439 18 O 8.462340 7.192880 7.010198 9.432301 7.644376 19 O 8.620094 7.507695 7.609029 9.669313 7.064303 20 H 6.870599 5.971213 6.355388 7.940697 4.885844 21 H 4.708596 4.112398 4.801341 5.758399 2.506272 11 12 13 14 15 11 C 0.000000 12 C 1.394761 0.000000 13 C 2.433960 1.393882 0.000000 14 C 2.795330 2.396694 1.389476 0.000000 15 H 3.880734 3.379344 2.140309 1.085553 0.000000 16 H 3.406282 2.145318 1.083023 2.163745 2.487208 17 N 2.468572 1.466884 2.467956 3.737428 4.605923 18 O 3.567762 2.313348 2.723631 4.111847 4.765352 19 O 2.723584 2.313166 3.566912 4.709032 5.665125 20 H 1.082996 2.146200 3.406174 3.878044 4.963416 21 H 2.139430 3.379354 3.880603 3.404227 4.306457 16 17 18 19 20 16 H 0.000000 17 N 2.664643 0.000000 18 O 2.400939 1.231897 0.000000 19 O 3.886667 1.231898 2.180764 0.000000 20 H 4.285005 2.665474 3.887535 2.401219 0.000000 21 H 4.963291 4.605543 5.665051 4.764288 2.485933 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7895964 0.3002839 0.2729744 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3145265138 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000222 -0.006410 -0.003202 Rot= 0.999999 0.000188 -0.000268 0.001100 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.582009645 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099991 -0.000004333 -0.000029573 2 6 -0.000249401 0.000122482 -0.000031413 3 6 0.000258436 -0.000040345 -0.000008995 4 6 -0.000190311 0.000132673 -0.000088703 5 8 0.000072573 -0.000017857 0.000010251 6 6 0.000003959 -0.000038299 -0.000036983 7 6 0.000054927 -0.000020666 0.000030262 8 1 -0.000007373 0.000015994 0.000067234 9 1 -0.000010950 0.000009675 0.000018771 10 1 0.000019409 -0.000056515 0.000000295 11 6 0.000039900 -0.000047548 0.000003271 12 6 -0.000026384 0.000041421 -0.000045081 13 6 -0.000062689 0.000009232 0.000002821 14 6 0.000119606 -0.000084747 0.000084759 15 1 -0.000088855 -0.000029647 -0.000065816 16 1 0.000013701 0.000001259 0.000005931 17 7 0.000021947 0.000013175 0.000011895 18 8 -0.000000633 -0.000017617 0.000010306 19 8 -0.000007861 -0.000004535 0.000001199 20 1 -0.000014297 0.000003952 -0.000011238 21 1 -0.000045698 0.000012247 0.000070808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258436 RMS 0.000069507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264911 RMS 0.000052476 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 29 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-04 DEPred=-2.83D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.8977D+00 5.3671D-01 Trust test= 9.89D-01 RLast= 1.79D-01 DXMaxT set to 1.13D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.01021 0.01428 0.01537 0.01689 Eigenvalues --- 0.01794 0.01826 0.01944 0.02153 0.02279 Eigenvalues --- 0.02382 0.02475 0.02737 0.02771 0.04961 Eigenvalues --- 0.05226 0.10638 0.11171 0.12266 0.12558 Eigenvalues --- 0.13632 0.14537 0.15661 0.15999 0.16691 Eigenvalues --- 0.18675 0.20315 0.22069 0.22652 0.23735 Eigenvalues --- 0.25488 0.28068 0.29922 0.33363 0.34529 Eigenvalues --- 0.35169 0.35471 0.35604 0.35898 0.36183 Eigenvalues --- 0.36245 0.36716 0.37401 0.39678 0.40865 Eigenvalues --- 0.42551 0.43720 0.45312 0.47359 0.47982 Eigenvalues --- 0.48715 0.50769 0.52178 0.53987 0.86236 Eigenvalues --- 0.910181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48007416D-06 EMin= 4.06568816D-03 Quartic linear search produced a step of 0.02283. Iteration 1 RMS(Cart)= 0.00229833 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66229 -0.00003 0.00003 0.00008 0.00011 2.66240 R2 2.62385 -0.00000 -0.00004 -0.00011 -0.00014 2.62370 R3 2.05169 0.00003 -0.00001 0.00009 0.00008 2.05177 R4 2.77151 0.00016 -0.00007 0.00050 0.00043 2.77193 R5 2.66026 -0.00007 0.00001 -0.00040 -0.00039 2.65988 R6 2.59085 -0.00009 0.00003 -0.00013 -0.00010 2.59075 R7 2.72913 0.00004 0.00003 -0.00006 -0.00003 2.72909 R8 2.56424 0.00006 -0.00004 0.00024 0.00020 2.56444 R9 2.03955 0.00002 -0.00003 0.00005 0.00002 2.03957 R10 2.58076 -0.00002 -0.00001 -0.00020 -0.00021 2.58054 R11 2.56452 -0.00001 -0.00003 0.00007 0.00004 2.56456 R12 2.03917 -0.00001 -0.00000 0.00000 -0.00000 2.03917 R13 2.04256 -0.00004 -0.00002 -0.00011 -0.00013 2.04243 R14 2.63572 0.00001 0.00002 0.00018 0.00020 2.63591 R15 2.04657 0.00001 -0.00001 0.00003 0.00002 2.04659 R16 2.63405 -0.00002 -0.00001 -0.00014 -0.00015 2.63390 R17 2.77201 -0.00003 -0.00004 -0.00013 -0.00016 2.77185 R18 2.62573 0.00004 -0.00001 0.00024 0.00023 2.62595 R19 2.04662 -0.00000 -0.00000 -0.00001 -0.00001 2.04661 R20 2.05140 -0.00009 -0.00001 -0.00021 -0.00022 2.05118 R21 2.32795 -0.00002 0.00001 -0.00002 -0.00002 2.32793 R22 2.32795 0.00001 0.00000 0.00004 0.00004 2.32799 A1 2.11540 0.00001 0.00002 0.00003 0.00005 2.11545 A2 2.08724 0.00001 0.00008 0.00007 0.00015 2.08739 A3 2.08030 -0.00002 -0.00010 -0.00007 -0.00017 2.08013 A4 2.11334 -0.00016 0.00008 -0.00093 -0.00086 2.11248 A5 2.06412 0.00000 -0.00005 0.00004 -0.00001 2.06410 A6 2.10572 0.00015 0.00000 0.00089 0.00088 2.10660 A7 2.22128 -0.00026 0.00011 -0.00192 -0.00181 2.21947 A8 2.22781 0.00026 -0.00004 0.00182 0.00177 2.22958 A9 1.83403 0.00000 -0.00006 0.00010 0.00003 1.83406 A10 1.93746 0.00001 0.00004 -0.00003 0.00001 1.93747 A11 2.32563 0.00003 0.00004 0.00026 0.00031 2.32594 A12 2.01932 -0.00003 -0.00008 -0.00013 -0.00022 2.01911 A13 1.86570 -0.00001 0.00000 -0.00010 -0.00010 1.86560 A14 1.92829 -0.00000 -0.00001 0.00015 0.00014 1.92843 A15 2.01919 -0.00001 0.00001 0.00005 0.00006 2.01925 A16 2.33567 0.00001 0.00000 -0.00019 -0.00018 2.33549 A17 1.85926 -0.00000 0.00003 -0.00012 -0.00008 1.85918 A18 2.21819 0.00002 0.00006 0.00030 0.00036 2.21855 A19 2.20518 -0.00002 -0.00010 -0.00014 -0.00024 2.20494 A20 2.07476 0.00000 0.00002 -0.00001 0.00001 2.07477 A21 2.12256 0.00002 -0.00002 0.00021 0.00020 2.12276 A22 2.08578 -0.00002 -0.00001 -0.00020 -0.00020 2.08558 A23 2.12187 -0.00003 -0.00003 -0.00010 -0.00014 2.12173 A24 2.08056 0.00000 0.00002 -0.00001 0.00001 2.08057 A25 2.08075 0.00002 0.00002 0.00011 0.00013 2.08088 A26 2.07478 0.00001 0.00001 0.00008 0.00009 2.07487 A27 2.08560 0.00001 -0.00000 0.00018 0.00018 2.08577 A28 2.12278 -0.00002 -0.00001 -0.00025 -0.00026 2.12252 A29 2.11539 -0.00000 0.00003 -0.00003 -0.00000 2.11539 A30 2.08715 0.00007 0.00004 0.00057 0.00060 2.08775 A31 2.08048 -0.00007 -0.00007 -0.00053 -0.00060 2.07988 A32 2.05496 0.00000 0.00001 -0.00000 0.00000 2.05497 A33 2.05470 0.00000 0.00000 0.00002 0.00002 2.05472 A34 2.17352 -0.00000 -0.00001 -0.00002 -0.00002 2.17350 D1 3.12802 0.00002 0.00069 0.00078 0.00147 3.12949 D2 -0.01125 0.00000 -0.00057 -0.00025 -0.00081 -0.01206 D3 -0.03797 0.00005 0.00068 0.00244 0.00312 -0.03484 D4 3.10595 0.00003 -0.00058 0.00141 0.00084 3.10679 D5 0.01076 -0.00001 0.00023 -0.00021 0.00002 0.01079 D6 3.13887 0.00001 0.00017 0.00023 0.00041 3.13928 D7 -3.10653 -0.00004 0.00024 -0.00187 -0.00163 -3.10816 D8 0.02158 -0.00002 0.00018 -0.00142 -0.00125 0.02033 D9 -0.41888 0.00004 0.00000 0.00000 0.00000 -0.41888 D10 2.73609 0.00004 0.00130 0.00035 0.00165 2.73774 D11 2.72033 0.00006 0.00129 0.00105 0.00234 2.72267 D12 -0.40788 0.00006 0.00259 0.00140 0.00399 -0.40389 D13 0.00367 0.00001 0.00058 0.00076 0.00134 0.00501 D14 3.12519 0.00002 0.00048 0.00101 0.00149 3.12669 D15 -3.13561 -0.00000 -0.00068 -0.00026 -0.00094 -3.13655 D16 -0.01409 0.00000 -0.00077 -0.00001 -0.00078 -0.01487 D17 -3.13238 -0.00003 0.00049 -0.00038 0.00011 -3.13227 D18 -0.03605 0.00003 0.00042 0.00272 0.00314 -0.03291 D19 -0.00176 -0.00003 -0.00057 -0.00065 -0.00122 -0.00298 D20 3.09457 0.00003 -0.00065 0.00245 0.00180 3.09637 D21 3.13618 0.00002 -0.00048 0.00014 -0.00034 3.13584 D22 -0.03945 0.00003 -0.00055 0.00129 0.00074 -0.03870 D23 0.00561 0.00002 0.00059 0.00044 0.00103 0.00664 D24 3.11317 0.00003 0.00053 0.00160 0.00212 3.11529 D25 -0.00276 0.00002 0.00033 0.00061 0.00094 -0.00181 D26 -3.10776 -0.00002 0.00039 -0.00191 -0.00152 -3.10928 D27 0.00655 -0.00001 0.00007 -0.00031 -0.00024 0.00631 D28 -3.12709 -0.00002 -0.00024 -0.00118 -0.00142 -3.12850 D29 -0.00757 -0.00001 -0.00041 -0.00009 -0.00050 -0.00808 D30 -3.11546 -0.00002 -0.00035 -0.00124 -0.00160 -3.11706 D31 3.12407 0.00001 -0.00003 0.00101 0.00097 3.12505 D32 0.01619 0.00000 0.00003 -0.00015 -0.00012 0.01607 D33 -0.00265 0.00001 0.00011 0.00018 0.00029 -0.00237 D34 3.13570 0.00001 -0.00001 0.00035 0.00034 3.13605 D35 -3.13105 -0.00001 0.00017 -0.00026 -0.00009 -3.13114 D36 0.00731 -0.00001 0.00005 -0.00009 -0.00003 0.00727 D37 -0.00470 0.00000 -0.00010 0.00032 0.00022 -0.00447 D38 -3.13836 -0.00001 -0.00020 -0.00020 -0.00040 -3.13875 D39 3.14013 0.00000 0.00002 0.00015 0.00017 3.14030 D40 0.00647 -0.00001 -0.00008 -0.00037 -0.00045 0.00602 D41 -3.13666 0.00000 0.00005 -0.00017 -0.00013 -3.13678 D42 0.00557 0.00000 0.00004 -0.00018 -0.00013 0.00544 D43 0.00178 0.00000 -0.00007 -0.00000 -0.00007 0.00171 D44 -3.13918 0.00000 -0.00007 -0.00001 -0.00008 -3.13926 D45 0.00411 -0.00001 -0.00025 -0.00080 -0.00105 0.00306 D46 -3.11749 -0.00002 -0.00016 -0.00106 -0.00122 -3.11871 D47 3.13759 -0.00000 -0.00015 -0.00027 -0.00042 3.13717 D48 0.01599 -0.00001 -0.00006 -0.00053 -0.00058 0.01541 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008228 0.001800 NO RMS Displacement 0.002299 0.001200 NO Predicted change in Energy=-1.380053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104649 -0.652578 1.504604 2 6 0 -0.010743 0.235156 1.488867 3 6 0 1.177695 -0.014450 2.311634 4 6 0 1.248604 -0.760969 3.459338 5 8 0 2.509624 -0.763829 3.960722 6 6 0 3.272729 -0.005486 3.119678 7 6 0 2.517679 0.482022 2.102835 8 1 0 2.866075 1.093870 1.282828 9 1 0 4.316137 0.077872 3.381916 10 1 0 0.513761 -1.299228 4.038271 11 6 0 -2.237107 -0.412366 0.738117 12 6 0 -2.275938 0.725214 -0.068141 13 6 0 -1.209431 1.621204 -0.117613 14 6 0 -0.086289 1.371404 0.661570 15 1 0 0.738104 2.077240 0.642996 16 1 0 -1.276262 2.495411 -0.753398 17 7 0 -3.465903 0.982406 -0.886269 18 8 0 -3.469241 1.992051 -1.592068 19 8 0 -4.393087 0.174019 -0.819412 20 1 0 -3.080929 -1.091218 0.743431 21 1 0 -1.056199 -1.552643 2.109906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408882 0.000000 3 C 2.503517 1.466845 0.000000 4 C 3.061132 2.541845 1.370964 0.000000 5 O 4.371253 3.668826 2.248354 1.357043 0.000000 6 C 4.710480 3.674049 2.245480 2.187053 1.365564 7 C 3.842714 2.613583 1.444174 2.235101 2.236952 8 H 4.343491 3.009306 2.266593 3.285397 3.278600 9 H 5.782972 4.725490 3.317204 3.181101 2.075323 10 H 3.075203 3.021406 2.252274 1.079296 2.067882 11 C 1.388404 2.437131 3.780895 4.435848 5.748057 12 C 2.396614 2.792049 4.258874 5.203292 6.430442 13 C 2.795112 2.436957 3.778224 4.950885 6.012700 14 C 2.417492 1.407546 2.498190 3.762507 4.709818 15 H 3.404411 2.160913 2.711597 4.030859 4.713519 16 H 3.877868 3.426083 4.660013 5.892886 6.868661 17 N 3.736973 4.258848 5.725671 6.644564 7.889840 18 O 4.709006 4.953791 6.392100 7.440019 8.612501 19 O 4.110735 4.953466 6.393167 7.142170 8.448471 20 H 2.162746 3.426512 4.664179 5.121530 6.458515 21 H 1.085750 2.162150 2.719745 2.785648 4.094245 6 7 8 9 10 6 C 0.000000 7 C 1.357105 0.000000 8 H 2.178983 1.080809 0.000000 9 H 1.079082 2.243621 2.746106 0.000000 10 H 3.182684 3.306728 4.341977 4.096982 0.000000 11 C 6.016284 5.026964 5.348638 7.083432 4.386891 12 C 6.440793 5.267926 5.329289 7.468426 5.361288 13 C 5.763326 4.485473 4.341551 6.720154 5.363738 14 C 4.384190 3.106266 3.029759 5.334309 4.346773 15 H 4.110478 2.800489 2.429952 4.929653 4.793616 16 H 6.476768 5.158080 4.823846 7.363439 6.368952 17 N 7.901437 6.707338 6.694129 8.921644 6.730132 18 O 8.464329 7.195534 7.014841 9.434866 7.641828 19 O 8.620521 7.509532 7.613211 9.670107 7.060078 20 H 6.869812 5.972224 6.358649 7.940085 4.880679 21 H 4.706692 4.112483 4.803366 5.756612 2.499517 11 12 13 14 15 11 C 0.000000 12 C 1.394865 0.000000 13 C 2.433885 1.393801 0.000000 14 C 2.795302 2.396790 1.389595 0.000000 15 H 3.880601 3.379073 2.139950 1.085437 0.000000 16 H 3.406318 2.145350 1.083017 2.163692 2.486453 17 N 2.468594 1.466799 2.467906 3.737502 4.605539 18 O 3.567792 2.313267 2.723653 4.111989 4.764925 19 O 2.723599 2.313124 3.566866 4.709092 5.664804 20 H 1.083007 2.146179 3.406043 3.878025 4.963287 21 H 2.139294 3.379391 3.880544 3.404181 4.306669 16 17 18 19 20 16 H 0.000000 17 N 2.664839 0.000000 18 O 2.401228 1.231888 0.000000 19 O 3.886878 1.231921 2.180764 0.000000 20 H 4.285000 2.665341 3.887402 2.401055 0.000000 21 H 4.963232 4.605454 5.665001 4.764146 2.485899 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7896902 0.3002782 0.2729519 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3088789590 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000490 -0.000392 -0.000178 Rot= 1.000000 -0.000003 -0.000057 -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) = -665.582010900 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003010 0.000047125 0.000076908 2 6 0.000010664 -0.000121030 -0.000141324 3 6 -0.000019296 0.000103415 0.000139128 4 6 0.000018548 -0.000059834 -0.000060621 5 8 -0.000027505 -0.000016704 0.000025423 6 6 0.000026274 0.000054843 -0.000037677 7 6 0.000002724 -0.000026148 0.000006186 8 1 -0.000005238 0.000009021 -0.000005672 9 1 -0.000002988 -0.000010359 0.000005699 10 1 0.000013471 -0.000004327 0.000006432 11 6 -0.000014060 0.000023354 -0.000023881 12 6 -0.000008144 -0.000018424 0.000015919 13 6 0.000016639 -0.000003110 -0.000001528 14 6 -0.000001488 0.000011933 0.000013889 15 1 0.000003818 0.000002099 -0.000005037 16 1 -0.000002655 0.000000031 0.000000053 17 7 -0.000010233 0.000000355 -0.000007439 18 8 -0.000000959 -0.000003525 0.000003011 19 8 0.000007697 0.000004590 0.000002768 20 1 0.000001951 -0.000005027 -0.000000556 21 1 -0.000012229 0.000011722 -0.000011681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141324 RMS 0.000038284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072950 RMS 0.000016500 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 29 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.25D-06 DEPred=-1.38D-06 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 9.54D-03 DXNew= 1.8977D+00 2.8607D-02 Trust test= 9.09D-01 RLast= 9.54D-03 DXMaxT set to 1.13D+00 ITU= 1 1 0 Eigenvalues --- 0.00407 0.00982 0.01402 0.01530 0.01695 Eigenvalues --- 0.01795 0.01818 0.01965 0.02154 0.02276 Eigenvalues --- 0.02378 0.02478 0.02739 0.02771 0.05044 Eigenvalues --- 0.05226 0.10686 0.11172 0.12268 0.12577 Eigenvalues --- 0.14309 0.14407 0.15609 0.15999 0.16844 Eigenvalues --- 0.20098 0.20325 0.22061 0.22653 0.23735 Eigenvalues --- 0.25488 0.28092 0.29954 0.33163 0.34483 Eigenvalues --- 0.35162 0.35533 0.35613 0.35877 0.36193 Eigenvalues --- 0.36237 0.36610 0.37392 0.39691 0.40784 Eigenvalues --- 0.42562 0.43711 0.45307 0.47364 0.48005 Eigenvalues --- 0.48708 0.50749 0.52218 0.53959 0.86231 Eigenvalues --- 0.910211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.25175601D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02415 -0.02415 Iteration 1 RMS(Cart)= 0.00045737 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66240 -0.00002 0.00000 -0.00008 -0.00008 2.66232 R2 2.62370 0.00002 -0.00000 0.00006 0.00006 2.62376 R3 2.05177 -0.00002 0.00000 -0.00004 -0.00004 2.05173 R4 2.77193 0.00004 0.00001 0.00011 0.00012 2.77206 R5 2.65988 0.00000 -0.00001 0.00004 0.00003 2.65991 R6 2.59075 -0.00001 -0.00000 -0.00004 -0.00004 2.59071 R7 2.72909 0.00000 -0.00000 0.00002 0.00002 2.72911 R8 2.56444 -0.00000 0.00000 -0.00001 -0.00001 2.56443 R9 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R10 2.58054 0.00004 -0.00001 0.00010 0.00010 2.58064 R11 2.56456 -0.00002 0.00000 -0.00004 -0.00004 2.56452 R12 2.03917 -0.00000 -0.00000 -0.00001 -0.00001 2.03916 R13 2.04243 0.00001 -0.00000 0.00002 0.00002 2.04245 R14 2.63591 -0.00002 0.00000 -0.00006 -0.00006 2.63585 R15 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R16 2.63390 0.00000 -0.00000 0.00003 0.00003 2.63393 R17 2.77185 0.00000 -0.00000 0.00002 0.00001 2.77186 R18 2.62595 -0.00001 0.00001 -0.00003 -0.00002 2.62593 R19 2.04661 0.00000 -0.00000 0.00000 0.00000 2.04661 R20 2.05118 0.00000 -0.00001 0.00001 0.00000 2.05118 R21 2.32793 -0.00000 -0.00000 -0.00000 -0.00000 2.32793 R22 2.32799 -0.00001 0.00000 -0.00001 -0.00001 2.32798 A1 2.11545 -0.00000 0.00000 -0.00001 -0.00001 2.11544 A2 2.08739 0.00001 0.00000 0.00009 0.00009 2.08748 A3 2.08013 -0.00001 -0.00000 -0.00008 -0.00009 2.08004 A4 2.11248 0.00005 -0.00002 0.00023 0.00021 2.11269 A5 2.06410 -0.00000 -0.00000 0.00000 0.00000 2.06411 A6 2.10660 -0.00004 0.00002 -0.00024 -0.00021 2.10638 A7 2.21947 0.00005 -0.00004 0.00033 0.00028 2.21975 A8 2.22958 -0.00005 0.00004 -0.00033 -0.00029 2.22929 A9 1.83406 0.00000 0.00000 -0.00000 -0.00000 1.83406 A10 1.93747 -0.00000 0.00000 0.00000 0.00001 1.93747 A11 2.32594 0.00002 0.00001 0.00007 0.00008 2.32602 A12 2.01911 -0.00001 -0.00001 -0.00008 -0.00009 2.01902 A13 1.86560 0.00000 -0.00000 0.00001 0.00001 1.86562 A14 1.92843 -0.00001 0.00000 -0.00006 -0.00005 1.92837 A15 2.01925 -0.00001 0.00000 -0.00007 -0.00007 2.01918 A16 2.33549 0.00002 -0.00000 0.00012 0.00012 2.33561 A17 1.85918 0.00001 -0.00000 0.00004 0.00004 1.85922 A18 2.21855 -0.00001 0.00001 -0.00008 -0.00007 2.21848 A19 2.20494 0.00000 -0.00001 0.00004 0.00004 2.20497 A20 2.07477 0.00000 0.00000 0.00002 0.00002 2.07479 A21 2.12276 -0.00001 0.00000 -0.00005 -0.00004 2.12272 A22 2.08558 0.00000 -0.00000 0.00003 0.00002 2.08561 A23 2.12173 -0.00000 -0.00000 -0.00001 -0.00002 2.12171 A24 2.08057 0.00000 0.00000 0.00001 0.00001 2.08059 A25 2.08088 0.00000 0.00000 0.00000 0.00001 2.08088 A26 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A27 2.08577 -0.00000 0.00000 -0.00003 -0.00002 2.08575 A28 2.12252 0.00000 -0.00001 0.00003 0.00002 2.12254 A29 2.11539 0.00000 -0.00000 0.00000 0.00000 2.11539 A30 2.08775 0.00000 0.00001 0.00001 0.00002 2.08777 A31 2.07988 -0.00000 -0.00001 -0.00001 -0.00002 2.07986 A32 2.05497 0.00000 0.00000 0.00001 0.00001 2.05497 A33 2.05472 -0.00000 0.00000 -0.00001 -0.00001 2.05471 A34 2.17350 0.00000 -0.00000 0.00001 0.00001 2.17351 D1 3.12949 -0.00001 0.00004 -0.00000 0.00003 3.12953 D2 -0.01206 0.00002 -0.00002 0.00017 0.00015 -0.01191 D3 -0.03484 -0.00002 0.00008 -0.00005 0.00003 -0.03481 D4 3.10679 0.00001 0.00002 0.00012 0.00014 3.10693 D5 0.01079 -0.00001 0.00000 -0.00010 -0.00010 0.01069 D6 3.13928 -0.00001 0.00001 -0.00012 -0.00011 3.13917 D7 -3.10816 -0.00000 -0.00004 -0.00005 -0.00009 -3.10825 D8 0.02033 -0.00000 -0.00003 -0.00008 -0.00011 0.02023 D9 -0.41888 0.00007 0.00000 0.00000 0.00000 -0.41888 D10 2.73774 0.00004 0.00004 0.00039 0.00043 2.73817 D11 2.72267 0.00004 0.00006 -0.00017 -0.00011 2.72256 D12 -0.40389 0.00001 0.00010 0.00022 0.00032 -0.40358 D13 0.00501 -0.00002 0.00003 -0.00019 -0.00016 0.00485 D14 3.12669 -0.00001 0.00004 -0.00001 0.00003 3.12671 D15 -3.13655 0.00001 -0.00002 -0.00002 -0.00004 -3.13659 D16 -0.01487 0.00002 -0.00002 0.00016 0.00014 -0.01473 D17 -3.13227 -0.00001 0.00000 0.00043 0.00043 -3.13183 D18 -0.03291 -0.00001 0.00008 0.00039 0.00047 -0.03245 D19 -0.00298 0.00002 -0.00003 0.00011 0.00008 -0.00290 D20 3.09637 0.00001 0.00004 0.00007 0.00011 3.09648 D21 3.13584 0.00001 -0.00001 -0.00046 -0.00047 3.13537 D22 -0.03870 0.00002 0.00002 -0.00027 -0.00025 -0.03895 D23 0.00664 -0.00002 0.00002 -0.00014 -0.00011 0.00653 D24 3.11529 -0.00001 0.00005 0.00006 0.00011 3.11540 D25 -0.00181 -0.00001 0.00002 -0.00004 -0.00001 -0.00183 D26 -3.10928 -0.00001 -0.00004 -0.00001 -0.00004 -3.10932 D27 0.00631 -0.00000 -0.00001 -0.00006 -0.00006 0.00625 D28 -3.12850 0.00001 -0.00003 0.00010 0.00007 -3.12843 D29 -0.00808 0.00001 -0.00001 0.00012 0.00011 -0.00797 D30 -3.11706 0.00000 -0.00004 -0.00007 -0.00010 -3.11716 D31 3.12505 0.00000 0.00002 -0.00008 -0.00006 3.12499 D32 0.01607 -0.00001 -0.00000 -0.00027 -0.00027 0.01580 D33 -0.00237 -0.00000 0.00001 0.00004 0.00005 -0.00232 D34 3.13605 0.00000 0.00001 0.00002 0.00002 3.13607 D35 -3.13114 -0.00000 -0.00000 0.00007 0.00006 -3.13108 D36 0.00727 -0.00000 -0.00000 0.00004 0.00004 0.00731 D37 -0.00447 0.00000 0.00001 -0.00006 -0.00006 -0.00453 D38 -3.13875 0.00000 -0.00001 0.00003 0.00002 -3.13874 D39 3.14030 -0.00000 0.00000 -0.00004 -0.00003 3.14026 D40 0.00602 0.00000 -0.00001 0.00005 0.00004 0.00606 D41 -3.13678 -0.00000 -0.00000 0.00007 0.00007 -3.13671 D42 0.00544 0.00000 -0.00000 0.00009 0.00009 0.00552 D43 0.00171 0.00000 -0.00000 0.00005 0.00005 0.00175 D44 -3.13926 0.00000 -0.00000 0.00007 0.00006 -3.13919 D45 0.00306 0.00001 -0.00003 0.00014 0.00011 0.00317 D46 -3.11871 0.00000 -0.00003 -0.00004 -0.00007 -3.11878 D47 3.13717 0.00000 -0.00001 0.00005 0.00004 3.13721 D48 0.01541 -0.00000 -0.00001 -0.00013 -0.00015 0.01526 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001901 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-4.643159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104969 -0.652777 1.504640 2 6 0 -0.010898 0.234688 1.488943 3 6 0 1.177626 -0.014921 2.311698 4 6 0 1.248937 -0.761241 3.459482 5 8 0 2.509979 -0.763464 3.960799 6 6 0 3.272744 -0.004879 3.119583 7 6 0 2.517407 0.482046 2.102698 8 1 0 2.865403 1.093995 1.282586 9 1 0 4.316124 0.078878 3.381786 10 1 0 0.514439 -1.299800 4.038570 11 6 0 -2.237342 -0.412333 0.738042 12 6 0 -2.275925 0.725254 -0.068165 13 6 0 -1.209223 1.621039 -0.117552 14 6 0 -0.086206 1.371026 0.661723 15 1 0 0.738345 2.076681 0.643148 16 1 0 -1.275876 2.495285 -0.753303 17 7 0 -3.465793 0.982695 -0.886367 18 8 0 -3.468874 1.992322 -1.592190 19 8 0 -4.393155 0.174521 -0.819519 20 1 0 -3.081258 -1.091072 0.743274 21 1 0 -1.056853 -1.552839 2.109936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408841 0.000000 3 C 2.503686 1.466908 0.000000 4 C 3.061706 2.542063 1.370944 0.000000 5 O 4.371821 3.668951 2.248337 1.357038 0.000000 6 C 4.710858 3.674055 2.245506 2.187100 1.365616 7 C 3.842799 2.613467 1.444185 2.235093 2.236937 8 H 4.343313 3.009003 2.266573 3.285382 3.278614 9 H 5.783359 4.725490 3.317236 3.181111 2.075320 10 H 3.076024 3.021793 2.252292 1.079295 2.067822 11 C 1.388436 2.437117 3.781050 4.436453 5.748610 12 C 2.396627 2.792058 4.258946 5.203711 6.430685 13 C 2.795106 2.436961 3.778184 4.951059 6.012593 14 C 2.417471 1.407561 2.498107 3.762529 4.709579 15 H 3.404396 2.160942 2.711424 4.030662 4.712952 16 H 3.877861 3.426096 4.659940 5.892979 6.868399 17 N 3.737000 4.258862 5.725749 6.645028 7.890117 18 O 4.709029 4.953812 6.392130 7.440379 8.612591 19 O 4.110755 4.953463 6.393278 7.142738 8.448936 20 H 2.162752 3.426481 4.664348 5.122222 6.459235 21 H 1.085730 2.162153 2.720073 2.786497 4.095253 6 7 8 9 10 6 C 0.000000 7 C 1.357086 0.000000 8 H 2.178993 1.080818 0.000000 9 H 1.079077 2.243656 2.746215 0.000000 10 H 3.182704 3.306729 4.341974 4.096941 0.000000 11 C 6.016544 5.026912 5.348229 7.083685 4.387867 12 C 6.440695 5.267621 5.328578 7.468271 5.362112 13 C 5.762871 4.484930 4.340592 6.719605 5.364295 14 C 4.383689 3.105720 3.028896 5.333751 4.347089 15 H 4.109598 2.799680 2.428770 4.928676 4.793709 16 H 6.476111 5.157410 4.822722 7.362639 6.369454 17 N 7.901317 6.707000 6.693339 8.921449 6.731050 18 O 8.463984 7.195047 7.013871 9.434400 7.642664 19 O 8.620598 7.509314 7.612551 9.670142 7.061099 20 H 6.870225 5.972251 6.358313 7.940515 4.881759 21 H 4.707544 4.112924 4.803574 5.757515 2.500523 11 12 13 14 15 11 C 0.000000 12 C 1.394834 0.000000 13 C 2.433859 1.393816 0.000000 14 C 2.795278 2.396795 1.389584 0.000000 15 H 3.880581 3.379075 2.139930 1.085439 0.000000 16 H 3.406283 2.145349 1.083018 2.163694 2.486442 17 N 2.468582 1.466805 2.467928 3.737512 4.605541 18 O 3.567775 2.313275 2.723679 4.112004 4.764929 19 O 2.723586 2.313116 3.566875 4.709088 5.664795 20 H 1.083009 2.146167 3.406036 3.878004 4.963270 21 H 2.139253 3.379344 3.880518 3.404183 4.306694 16 17 18 19 20 16 H 0.000000 17 N 2.664840 0.000000 18 O 2.401238 1.231886 0.000000 19 O 3.886870 1.231915 2.180760 0.000000 20 H 4.284986 2.665353 3.887410 2.401067 0.000000 21 H 4.963206 4.605405 5.664958 4.764073 2.485801 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7897072 0.3002729 0.2729462 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3053036826 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= 0.000045 -0.000007 0.000002 Rot= 1.000000 0.000009 0.000001 0.000017 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) = -665.582010947 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022173 0.000040441 0.000061708 2 6 0.000054499 -0.000104357 -0.000112759 3 6 -0.000038833 0.000131922 0.000101084 4 6 0.000010105 -0.000068514 -0.000050538 5 8 -0.000004387 -0.000006553 0.000008776 6 6 0.000006249 0.000015898 -0.000013274 7 6 0.000001401 -0.000008219 0.000003634 8 1 -0.000001704 0.000001441 -0.000000138 9 1 -0.000000545 -0.000004230 0.000001742 10 1 0.000004136 -0.000001447 0.000002524 11 6 -0.000002977 0.000005713 -0.000004460 12 6 0.000000637 -0.000004406 0.000003717 13 6 0.000002732 0.000000251 0.000001941 14 6 -0.000002999 0.000002773 -0.000004075 15 1 -0.000002217 0.000000808 -0.000000432 16 1 -0.000000307 0.000000281 -0.000000499 17 7 -0.000004497 0.000001306 -0.000002849 18 8 0.000000304 -0.000002155 0.000002142 19 8 0.000001509 0.000000290 0.000000935 20 1 0.000000831 -0.000001315 0.000001235 21 1 -0.000001765 0.000000072 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131922 RMS 0.000033316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074983 RMS 0.000011456 Search for a local minimum. Step number 4 out of a maximum of 114 on scan point 29 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.73D-08 DEPred=-4.64D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.31D-03 DXMaxT set to 1.13D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00407 0.01018 0.01383 0.01529 0.01687 Eigenvalues --- 0.01796 0.01823 0.01959 0.02143 0.02275 Eigenvalues --- 0.02388 0.02484 0.02739 0.02769 0.05023 Eigenvalues --- 0.05225 0.10670 0.11171 0.12266 0.12470 Eigenvalues --- 0.13430 0.14395 0.15571 0.15999 0.16924 Eigenvalues --- 0.20189 0.21177 0.22062 0.22675 0.23737 Eigenvalues --- 0.25493 0.28044 0.29930 0.33405 0.34468 Eigenvalues --- 0.35094 0.35505 0.35604 0.35847 0.36187 Eigenvalues --- 0.36246 0.36569 0.37389 0.39550 0.40741 Eigenvalues --- 0.42514 0.43581 0.45311 0.47354 0.47575 Eigenvalues --- 0.48556 0.50741 0.52174 0.53947 0.86184 Eigenvalues --- 0.910261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.52495071D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99554 -0.00216 0.00662 Iteration 1 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66232 -0.00001 -0.00000 -0.00001 -0.00001 2.66231 R2 2.62376 0.00000 0.00000 0.00001 0.00001 2.62377 R3 2.05173 -0.00000 -0.00000 -0.00000 -0.00000 2.05173 R4 2.77206 0.00000 -0.00000 0.00001 0.00000 2.77206 R5 2.65991 0.00001 0.00000 0.00001 0.00001 2.65991 R6 2.59071 0.00000 0.00000 -0.00000 -0.00000 2.59071 R7 2.72911 -0.00000 0.00000 -0.00000 -0.00000 2.72911 R8 2.56443 0.00000 -0.00000 0.00000 0.00000 2.56443 R9 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R10 2.58064 0.00001 0.00000 0.00003 0.00003 2.58067 R11 2.56452 -0.00000 -0.00000 -0.00001 -0.00001 2.56451 R12 2.03916 -0.00000 0.00000 -0.00000 -0.00000 2.03916 R13 2.04245 -0.00000 0.00000 -0.00000 0.00000 2.04245 R14 2.63585 -0.00000 -0.00000 -0.00001 -0.00001 2.63584 R15 2.04659 0.00000 -0.00000 0.00000 0.00000 2.04659 R16 2.63393 0.00000 0.00000 0.00000 0.00000 2.63393 R17 2.77186 0.00000 0.00000 0.00000 0.00000 2.77186 R18 2.62593 -0.00000 -0.00000 -0.00001 -0.00001 2.62593 R19 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 R20 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R21 2.32793 -0.00000 0.00000 -0.00000 -0.00000 2.32792 R22 2.32798 -0.00000 -0.00000 -0.00000 -0.00000 2.32798 A1 2.11544 -0.00000 -0.00000 -0.00000 -0.00000 2.11544 A2 2.08748 0.00000 -0.00000 0.00002 0.00002 2.08750 A3 2.08004 -0.00000 0.00000 -0.00002 -0.00001 2.08003 A4 2.11269 -0.00000 0.00000 -0.00002 -0.00002 2.11268 A5 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 A6 2.10638 0.00000 -0.00000 0.00002 0.00002 2.10640 A7 2.21975 -0.00000 0.00001 -0.00001 0.00000 2.21975 A8 2.22929 0.00000 -0.00001 0.00001 -0.00000 2.22929 A9 1.83406 0.00000 -0.00000 0.00000 0.00000 1.83407 A10 1.93747 -0.00000 -0.00000 -0.00000 -0.00000 1.93747 A11 2.32602 0.00001 -0.00000 0.00004 0.00003 2.32605 A12 2.01902 -0.00000 0.00000 -0.00003 -0.00003 2.01899 A13 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86561 A14 1.92837 -0.00000 -0.00000 -0.00001 -0.00001 1.92836 A15 2.01918 -0.00000 -0.00000 -0.00003 -0.00003 2.01915 A16 2.33561 0.00001 0.00000 0.00004 0.00004 2.33565 A17 1.85922 0.00000 0.00000 0.00001 0.00001 1.85923 A18 2.21848 -0.00000 -0.00000 -0.00002 -0.00002 2.21846 A19 2.20497 0.00000 0.00000 0.00001 0.00001 2.20498 A20 2.07479 0.00000 -0.00000 0.00001 0.00000 2.07479 A21 2.12272 -0.00000 -0.00000 -0.00001 -0.00001 2.12270 A22 2.08561 0.00000 0.00000 0.00001 0.00001 2.08561 A23 2.12171 -0.00000 0.00000 -0.00000 -0.00000 2.12171 A24 2.08059 0.00000 -0.00000 0.00000 0.00000 2.08059 A25 2.08088 -0.00000 -0.00000 0.00000 0.00000 2.08088 A26 2.07487 -0.00000 -0.00000 0.00000 0.00000 2.07487 A27 2.08575 0.00000 -0.00000 -0.00000 -0.00000 2.08575 A28 2.12254 0.00000 0.00000 -0.00000 0.00000 2.12254 A29 2.11539 0.00000 0.00000 0.00000 0.00000 2.11539 A30 2.08777 0.00000 -0.00000 0.00002 0.00001 2.08778 A31 2.07986 -0.00000 0.00000 -0.00002 -0.00001 2.07985 A32 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A33 2.05471 -0.00000 -0.00000 -0.00000 -0.00000 2.05471 A34 2.17351 0.00000 0.00000 0.00000 0.00000 2.17351 D1 3.12953 -0.00002 -0.00001 -0.00001 -0.00002 3.12951 D2 -0.01191 0.00001 0.00000 0.00000 0.00001 -0.01191 D3 -0.03481 -0.00002 -0.00002 0.00002 -0.00001 -0.03482 D4 3.10693 0.00001 -0.00001 0.00003 0.00002 3.10695 D5 0.01069 -0.00001 0.00000 -0.00000 0.00000 0.01069 D6 3.13917 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D7 -3.10825 -0.00000 0.00001 -0.00003 -0.00001 -3.10826 D8 0.02023 -0.00000 0.00001 -0.00003 -0.00002 0.02021 D9 -0.41888 0.00007 -0.00000 0.00000 0.00000 -0.41888 D10 2.73817 0.00004 -0.00001 -0.00004 -0.00005 2.73812 D11 2.72256 0.00005 -0.00001 -0.00001 -0.00003 2.72253 D12 -0.40358 0.00001 -0.00003 -0.00005 -0.00008 -0.40365 D13 0.00485 -0.00001 -0.00001 -0.00000 -0.00001 0.00484 D14 3.12671 -0.00001 -0.00001 -0.00002 -0.00003 3.12668 D15 -3.13659 0.00001 0.00001 0.00001 0.00002 -3.13657 D16 -0.01473 0.00002 0.00000 -0.00001 -0.00000 -0.01473 D17 -3.13183 -0.00002 -0.00000 -0.00002 -0.00002 -3.13186 D18 -0.03245 -0.00002 -0.00002 0.00001 -0.00001 -0.03246 D19 -0.00290 0.00001 0.00001 0.00001 0.00002 -0.00289 D20 3.09648 0.00001 -0.00001 0.00004 0.00003 3.09651 D21 3.13537 0.00002 0.00000 0.00002 0.00002 3.13539 D22 -0.03895 0.00002 -0.00000 0.00006 0.00006 -0.03889 D23 0.00653 -0.00001 -0.00001 -0.00002 -0.00002 0.00651 D24 3.11540 -0.00001 -0.00001 0.00003 0.00002 3.11541 D25 -0.00183 -0.00001 -0.00001 0.00000 -0.00001 -0.00183 D26 -3.10932 -0.00001 0.00001 -0.00003 -0.00002 -3.10934 D27 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D28 -3.12843 0.00000 0.00001 0.00004 0.00004 -3.12839 D29 -0.00797 0.00001 0.00000 0.00002 0.00002 -0.00795 D30 -3.11716 0.00001 0.00001 -0.00003 -0.00002 -3.11718 D31 3.12499 0.00000 -0.00001 -0.00004 -0.00005 3.12494 D32 0.01580 -0.00000 0.00000 -0.00009 -0.00008 0.01571 D33 -0.00232 -0.00000 -0.00000 -0.00000 -0.00001 -0.00232 D34 3.13607 0.00000 -0.00000 0.00000 0.00000 3.13607 D35 -3.13108 -0.00000 0.00000 -0.00000 -0.00000 -3.13108 D36 0.00731 -0.00000 0.00000 0.00001 0.00001 0.00732 D37 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D38 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13873 D39 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 D40 0.00606 0.00000 0.00000 -0.00000 -0.00000 0.00606 D41 -3.13671 -0.00000 0.00000 -0.00001 -0.00001 -3.13672 D42 0.00552 -0.00000 0.00000 -0.00001 -0.00001 0.00551 D43 0.00175 0.00000 0.00000 -0.00001 -0.00000 0.00175 D44 -3.13919 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D45 0.00317 0.00001 0.00001 -0.00000 0.00000 0.00317 D46 -3.11878 0.00000 0.00001 0.00001 0.00002 -3.11876 D47 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D48 0.01526 0.00000 0.00000 0.00002 0.00002 0.01528 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.198100D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4088 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3884 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4669 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4076 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3709 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4442 -DE/DX = 0.0 ! ! R8 R(4,5) 1.357 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0793 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3656 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3571 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0791 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0808 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3948 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3938 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4668 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3896 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2319 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2319 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.2059 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.6038 -DE/DX = 0.0 ! ! A3 A(11,1,21) 119.1777 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0484 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.2646 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.6869 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.1825 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.729 -DE/DX = 0.0 ! ! A9 A(4,3,7) 105.0841 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.009 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.271 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.6815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8919 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4876 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6904 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8203 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.5255 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.1097 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.3357 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.8767 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.6226 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.4965 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.5651 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2088 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2259 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.8813 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5047 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.6125 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.2028 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.6206 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.1672 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7412 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.726 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5327 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.3087 -DE/DX = 0.0 ! ! D2 D(11,1,2,14) -0.6826 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -1.9947 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) 178.014 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) 0.6125 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) 179.861 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) -178.0895 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) 1.159 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -24.0001 -DE/DX = 0.0001 ! ! D10 D(1,2,3,7) 156.8856 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 155.991 -DE/DX = 0.0 ! ! D12 D(14,2,3,7) -23.1232 -DE/DX = 0.0 ! ! D13 D(1,2,14,13) 0.278 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) 179.1474 -DE/DX = 0.0 ! ! D15 D(3,2,14,13) -179.7134 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -0.844 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -179.4408 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -1.859 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) -0.1663 -DE/DX = 0.0 ! ! D20 D(7,3,4,10) 177.4155 -DE/DX = 0.0 ! ! D21 D(2,3,7,6) 179.6435 -DE/DX = 0.0 ! ! D22 D(2,3,7,8) -2.2317 -DE/DX = 0.0 ! ! D23 D(4,3,7,6) 0.3743 -DE/DX = 0.0 ! ! D24 D(4,3,7,8) 178.4992 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.1047 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -178.1512 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.3579 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.246 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) -0.4566 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -178.6002 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) 179.0487 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.905 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.1329 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) 179.6836 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.3977 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) 0.4188 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -0.2597 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) -179.8363 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) 179.9238 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.3472 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) -179.7203 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.3165 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.1005 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.8626 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.1816 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) -178.6929 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) 179.7489 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) 0.8745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02855195 RMS(Int)= 0.01558474 Iteration 2 RMS(Cart)= 0.00149980 RMS(Int)= 0.01556783 Iteration 3 RMS(Cart)= 0.00001472 RMS(Int)= 0.01556783 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01556783 Iteration 1 RMS(Cart)= 0.01713079 RMS(Int)= 0.00894520 Iteration 2 RMS(Cart)= 0.00983610 RMS(Int)= 0.00997744 Iteration 3 RMS(Cart)= 0.00564882 RMS(Int)= 0.01133462 Iteration 4 RMS(Cart)= 0.00324441 RMS(Int)= 0.01228563 Iteration 5 RMS(Cart)= 0.00186353 RMS(Int)= 0.01287521 Iteration 6 RMS(Cart)= 0.00107041 RMS(Int)= 0.01322609 Iteration 7 RMS(Cart)= 0.00061485 RMS(Int)= 0.01343133 Iteration 8 RMS(Cart)= 0.00035318 RMS(Int)= 0.01355038 Iteration 9 RMS(Cart)= 0.00020287 RMS(Int)= 0.01361913 Iteration 10 RMS(Cart)= 0.00011653 RMS(Int)= 0.01365875 Iteration 11 RMS(Cart)= 0.00006694 RMS(Int)= 0.01368154 Iteration 12 RMS(Cart)= 0.00003845 RMS(Int)= 0.01369465 Iteration 13 RMS(Cart)= 0.00002209 RMS(Int)= 0.01370218 Iteration 14 RMS(Cart)= 0.00001269 RMS(Int)= 0.01370651 Iteration 15 RMS(Cart)= 0.00000729 RMS(Int)= 0.01370900 Iteration 16 RMS(Cart)= 0.00000419 RMS(Int)= 0.01371042 Iteration 17 RMS(Cart)= 0.00000240 RMS(Int)= 0.01371125 Iteration 18 RMS(Cart)= 0.00000138 RMS(Int)= 0.01371172 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.01371199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118314 -0.624982 1.536850 2 6 0 0.004954 0.222977 1.463186 3 6 0 1.177141 0.001547 2.316974 4 6 0 1.267549 -0.837423 3.398246 5 8 0 2.518339 -0.820929 3.924316 6 6 0 3.262363 0.024640 3.151761 7 6 0 2.505520 0.544704 2.152634 8 1 0 2.845663 1.212148 1.373265 9 1 0 4.298833 0.126310 3.434372 10 1 0 0.551006 -1.458815 3.914300 11 6 0 -2.254654 -0.383874 0.776367 12 6 0 -2.276469 0.724756 -0.069410 13 6 0 -1.191533 1.594813 -0.158889 14 6 0 -0.064750 1.344430 0.614838 15 1 0 0.770236 2.036664 0.571624 16 1 0 -1.249004 2.452997 -0.817085 17 7 0 -3.471031 0.983309 -0.880399 18 8 0 -3.460171 1.969094 -1.619192 19 8 0 -4.415983 0.199875 -0.774940 20 1 0 -3.116592 -1.038285 0.820333 21 1 0 -1.088470 -1.498853 2.180659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409323 0.000000 3 C 2.504046 1.466972 0.000000 4 C 3.033524 2.542253 1.371566 0.000000 5 O 4.354725 3.669332 2.249183 1.357018 0.000000 6 C 4.713839 3.674416 2.246231 2.187050 1.365796 7 C 3.857399 2.613748 1.444513 2.234815 2.236956 8 H 4.372062 3.009348 2.267181 3.285078 3.278476 9 H 5.788826 4.725708 3.317997 3.181001 2.075443 10 H 3.022280 3.022343 2.253032 1.079756 2.068187 11 C 1.388429 2.438405 3.781433 4.414280 5.734288 12 C 2.396494 2.793837 4.259728 5.198567 6.428776 13 C 2.794348 2.438164 3.778758 4.961458 6.022584 14 C 2.416337 1.407910 2.498578 3.779267 4.723745 15 H 3.403327 2.161018 2.711737 4.061710 4.739435 16 H 3.877118 3.427104 4.660270 5.910070 6.884210 17 N 3.736973 4.260629 5.726478 6.638976 7.887528 18 O 4.708940 4.955509 6.392910 7.443289 8.617266 19 O 4.110886 4.955242 6.393927 7.126991 8.438593 20 H 2.162714 3.427549 4.664475 5.089860 6.436955 21 H 1.085832 2.162184 2.720804 2.733283 4.063126 6 7 8 9 10 6 C 0.000000 7 C 1.357031 0.000000 8 H 2.178730 1.081016 0.000000 9 H 1.079109 2.243630 2.745708 0.000000 10 H 3.183325 3.307216 4.342391 4.097457 0.000000 11 C 6.020536 5.041391 5.377435 7.090378 4.344405 12 C 6.445523 5.276108 5.343697 7.474571 5.350938 13 C 5.767412 4.484871 4.335076 6.723998 5.380702 14 C 4.387198 3.100107 3.010517 5.336145 4.373075 15 H 4.112912 2.781501 2.372731 4.929075 4.841479 16 H 6.480825 5.153374 4.806624 7.366604 6.397524 17 N 7.906702 6.716459 6.710587 8.928744 6.717878 18 O 8.469673 7.200349 7.020777 9.441213 7.645890 19 O 8.625931 7.523084 7.640091 9.678416 7.029310 20 H 6.874331 5.990745 6.396770 7.948459 4.816716 21 H 4.711031 4.134450 4.845494 5.765066 2.386419 11 12 13 14 15 11 C 0.000000 12 C 1.394587 0.000000 13 C 2.433132 1.393589 0.000000 14 C 2.794424 2.396642 1.389599 0.000000 15 H 3.879546 3.378525 2.139490 1.085475 0.000000 16 H 3.405622 2.145115 1.083053 2.163743 2.485795 17 N 2.468528 1.466809 2.467918 3.737498 4.605026 18 O 3.567692 2.313299 2.723837 4.112174 4.764512 19 O 2.723721 2.313178 3.566854 4.709004 5.664264 20 H 1.083108 2.146104 3.405574 3.877279 4.962317 21 H 2.138972 3.379140 3.880062 3.403535 4.306235 16 17 18 19 20 16 H 0.000000 17 N 2.664844 0.000000 18 O 2.401415 1.231952 0.000000 19 O 3.886913 1.232001 2.180934 0.000000 20 H 4.284632 2.665513 3.887628 2.401323 0.000000 21 H 4.962798 4.605192 5.664846 4.763778 2.485133 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7898928 0.3007234 0.2723945 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3335009379 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 4.04D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.006628 -0.014038 -0.004405 Rot= 0.999997 0.001255 -0.001147 0.001689 Ang= 0.27 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) = -665.581510644 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000860844 -0.001362738 -0.002009204 2 6 -0.003432796 0.005297529 0.006112512 3 6 0.002361465 -0.006596636 -0.005472432 4 6 -0.000648827 0.002203170 0.001875526 5 8 -0.000313427 -0.000185562 -0.000261797 6 6 0.000304779 -0.000829185 -0.000939007 7 6 -0.000520488 0.001693091 0.001191680 8 1 -0.000059889 0.000465093 0.000689468 9 1 -0.000076288 0.000130079 0.000106987 10 1 0.000509265 0.000518981 0.000317594 11 6 0.000458415 -0.000624897 0.000289812 12 6 -0.000169368 0.000247320 -0.000346455 13 6 0.000120350 0.000068841 0.000034964 14 6 0.000985680 -0.001073017 -0.001172072 15 1 -0.000086302 -0.000100392 -0.000339571 16 1 0.000008274 0.000002131 0.000040331 17 7 0.000098339 0.000018098 0.000113979 18 8 -0.000019962 -0.000048520 0.000005152 19 8 0.000040760 0.000028889 -0.000020479 20 1 0.000024911 0.000096756 0.000086758 21 1 -0.000445735 0.000050968 -0.000303746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006596636 RMS 0.001710582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055277 RMS 0.000509338 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 30 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00407 0.01027 0.01383 0.01532 0.01689 Eigenvalues --- 0.01795 0.01823 0.01961 0.02142 0.02275 Eigenvalues --- 0.02393 0.02484 0.02739 0.02769 0.05022 Eigenvalues --- 0.05225 0.10671 0.11171 0.12266 0.12469 Eigenvalues --- 0.13427 0.14378 0.15576 0.15999 0.16890 Eigenvalues --- 0.20173 0.21117 0.22056 0.22673 0.23727 Eigenvalues --- 0.25492 0.28040 0.29926 0.33406 0.34466 Eigenvalues --- 0.35091 0.35505 0.35604 0.35846 0.36187 Eigenvalues --- 0.36246 0.36565 0.37388 0.39547 0.40736 Eigenvalues --- 0.42509 0.43573 0.45298 0.47350 0.47571 Eigenvalues --- 0.48555 0.50740 0.52175 0.53946 0.86183 Eigenvalues --- 0.910261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.43713593D-04 EMin= 4.06713995D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03808648 RMS(Int)= 0.00067143 Iteration 2 RMS(Cart)= 0.00152253 RMS(Int)= 0.00012678 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00012678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012678 Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000677 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000734 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000769 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66323 0.00022 0.00000 0.00053 0.00059 2.66383 R2 2.62375 -0.00047 0.00000 -0.00134 -0.00134 2.62242 R3 2.05193 -0.00023 0.00000 -0.00055 -0.00055 2.05138 R4 2.77218 0.00019 0.00000 -0.00044 -0.00044 2.77173 R5 2.66056 -0.00001 0.00000 -0.00006 -0.00000 2.66056 R6 2.59188 0.00010 0.00000 0.00065 0.00069 2.59258 R7 2.72973 0.00017 0.00000 0.00101 0.00106 2.73079 R8 2.56439 -0.00038 0.00000 -0.00126 -0.00127 2.56312 R9 2.04044 -0.00048 0.00000 -0.00125 -0.00125 2.03919 R10 2.58098 -0.00014 0.00000 0.00038 0.00033 2.58131 R11 2.56442 -0.00032 0.00000 -0.00122 -0.00124 2.56318 R12 2.03922 -0.00003 0.00000 -0.00015 -0.00015 2.03907 R13 2.04282 -0.00023 0.00000 -0.00084 -0.00084 2.04198 R14 2.63539 0.00030 0.00000 0.00093 0.00087 2.63626 R15 2.04678 -0.00007 0.00000 -0.00019 -0.00019 2.04659 R16 2.63350 -0.00005 0.00000 -0.00023 -0.00029 2.63322 R17 2.77187 -0.00015 0.00000 -0.00139 -0.00139 2.77048 R18 2.62596 -0.00013 0.00000 -0.00023 -0.00023 2.62573 R19 2.04667 -0.00002 0.00000 -0.00003 -0.00003 2.04664 R20 2.05125 -0.00012 0.00000 -0.00080 -0.00080 2.05045 R21 2.32805 -0.00004 0.00000 0.00008 0.00008 2.32813 R22 2.32814 -0.00005 0.00000 0.00010 0.00010 2.32825 A1 2.11671 0.00002 0.00000 0.00072 0.00082 2.11754 A2 2.08669 0.00050 0.00000 0.00478 0.00472 2.09141 A3 2.07946 -0.00052 0.00000 -0.00535 -0.00541 2.07405 A4 2.11253 0.00088 0.00000 0.00349 0.00286 2.11539 A5 2.06155 -0.00008 0.00000 -0.00108 -0.00147 2.06009 A6 2.10655 -0.00068 0.00000 0.00170 0.00107 2.10761 A7 2.21909 0.00101 0.00000 0.00485 0.00438 2.22346 A8 2.22918 -0.00065 0.00000 -0.00050 -0.00098 2.22820 A9 1.83286 -0.00026 0.00000 -0.00110 -0.00143 1.83143 A10 1.93792 0.00011 0.00000 0.00105 0.00108 1.93900 A11 2.32548 0.00038 0.00000 0.00409 0.00406 2.32955 A12 2.01904 -0.00048 0.00000 -0.00488 -0.00491 2.01413 A13 1.86539 0.00010 0.00000 0.00014 0.00006 1.86546 A14 1.92826 -0.00004 0.00000 -0.00016 -0.00025 1.92801 A15 2.01908 0.00002 0.00000 -0.00017 -0.00018 2.01890 A16 2.33560 0.00004 0.00000 0.00067 0.00065 2.33626 A17 1.85982 0.00014 0.00000 0.00100 0.00104 1.86086 A18 2.21873 0.00014 0.00000 0.00341 0.00339 2.22212 A19 2.20427 -0.00029 0.00000 -0.00432 -0.00434 2.19993 A20 2.07491 0.00008 0.00000 0.00086 0.00086 2.07577 A21 2.12252 -0.00005 0.00000 -0.00076 -0.00076 2.12176 A22 2.08573 -0.00003 0.00000 -0.00010 -0.00010 2.08563 A23 2.12125 -0.00008 0.00000 -0.00145 -0.00152 2.11973 A24 2.08080 0.00004 0.00000 0.00068 0.00072 2.08151 A25 2.08113 0.00004 0.00000 0.00078 0.00081 2.08194 A26 2.07491 -0.00002 0.00000 0.00067 0.00065 2.07556 A27 2.08565 0.00003 0.00000 0.00023 0.00023 2.08589 A28 2.12255 -0.00001 0.00000 -0.00083 -0.00083 2.12172 A29 2.11668 0.00010 0.00000 0.00090 0.00100 2.11767 A30 2.08734 0.00016 0.00000 0.00325 0.00320 2.09054 A31 2.07908 -0.00027 0.00000 -0.00416 -0.00421 2.07487 A32 2.05492 0.00004 0.00000 0.00011 0.00011 2.05503 A33 2.05469 -0.00001 0.00000 0.00002 0.00002 2.05471 A34 2.17357 -0.00003 0.00000 -0.00013 -0.00013 2.17344 D1 3.08869 0.00096 0.00000 0.03718 0.03717 3.12586 D2 0.02329 -0.00076 0.00000 -0.02426 -0.02423 -0.00094 D3 -0.08053 0.00102 0.00000 0.04353 0.04353 -0.03700 D4 3.13726 -0.00070 0.00000 -0.01791 -0.01787 3.11938 D5 -0.00464 0.00029 0.00000 0.00884 0.00884 0.00419 D6 3.12927 0.00026 0.00000 0.00848 0.00847 3.13774 D7 -3.11872 0.00021 0.00000 0.00236 0.00239 -3.11633 D8 0.01520 0.00018 0.00000 0.00200 0.00202 0.01721 D9 -0.20944 -0.00206 0.00000 0.00000 0.00000 -0.20944 D10 2.85278 -0.00023 0.00000 0.06265 0.06267 2.91545 D11 2.85399 -0.00027 0.00000 0.06290 0.06296 2.91695 D12 -0.36697 0.00156 0.00000 0.12555 0.12563 -0.24134 D13 -0.03033 0.00080 0.00000 0.02641 0.02638 -0.00395 D14 3.09646 0.00082 0.00000 0.02533 0.02529 3.12174 D15 -3.09600 -0.00098 0.00000 -0.03489 -0.03482 -3.13082 D16 0.03079 -0.00096 0.00000 -0.03597 -0.03591 -0.00512 D17 3.10712 0.00026 0.00000 0.02470 0.02478 3.13190 D18 -0.07876 0.00054 0.00000 0.03236 0.03241 -0.04635 D19 0.03050 -0.00120 0.00000 -0.02654 -0.02651 0.00399 D20 3.12782 -0.00092 0.00000 -0.01889 -0.01889 3.10893 D21 -3.10331 -0.00025 0.00000 -0.02539 -0.02526 -3.12857 D22 0.01021 -0.00048 0.00000 -0.02190 -0.02179 -0.01158 D23 -0.02720 0.00130 0.00000 0.02653 0.02649 -0.00071 D24 3.08631 0.00107 0.00000 0.03001 0.02996 3.11628 D25 -0.02208 0.00064 0.00000 0.01635 0.01636 -0.00573 D26 -3.12788 0.00039 0.00000 0.00995 0.01001 -3.11787 D27 0.00353 0.00025 0.00000 0.00169 0.00168 0.00521 D28 -3.11794 -0.00042 0.00000 -0.01266 -0.01264 -3.13058 D29 0.01495 -0.00097 0.00000 -0.01774 -0.01772 -0.00277 D30 -3.09886 -0.00075 0.00000 -0.02134 -0.02130 -3.12016 D31 3.13141 -0.00014 0.00000 0.00016 0.00015 3.13157 D32 0.01760 0.00007 0.00000 -0.00344 -0.00342 0.01418 D33 -0.00797 0.00016 0.00000 0.00526 0.00526 -0.00272 D34 3.13714 0.00002 0.00000 0.00092 0.00092 3.13805 D35 3.14113 0.00020 0.00000 0.00561 0.00562 -3.13643 D36 0.00306 0.00005 0.00000 0.00127 0.00128 0.00434 D37 0.00115 -0.00012 0.00000 -0.00317 -0.00317 -0.00202 D38 -3.12777 -0.00028 0.00000 -0.00946 -0.00946 -3.13723 D39 3.13922 0.00002 0.00000 0.00117 0.00117 3.14040 D40 0.01030 -0.00013 0.00000 -0.00512 -0.00511 0.00519 D41 -3.14000 0.00009 0.00000 0.00132 0.00133 -3.13868 D42 0.00223 0.00006 0.00000 0.00114 0.00114 0.00337 D43 0.00503 -0.00006 0.00000 -0.00291 -0.00292 0.00211 D44 -3.13592 -0.00009 0.00000 -0.00310 -0.00310 -3.13902 D45 0.01847 -0.00037 0.00000 -0.01307 -0.01307 0.00540 D46 -3.10838 -0.00039 0.00000 -0.01206 -0.01204 -3.12043 D47 -3.13607 -0.00021 0.00000 -0.00664 -0.00664 3.14048 D48 0.02026 -0.00024 0.00000 -0.00562 -0.00562 0.01464 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.153990 0.001800 NO RMS Displacement 0.037920 0.001200 NO Predicted change in Energy=-3.348707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138189 -0.610320 1.560660 2 6 0 -0.008753 0.229849 1.486080 3 6 0 1.177693 -0.016816 2.312411 4 6 0 1.288711 -0.877508 3.374995 5 8 0 2.541755 -0.853781 3.893636 6 6 0 3.262773 0.035400 3.148410 7 6 0 2.488067 0.576838 2.175563 8 1 0 2.808202 1.293636 1.433036 9 1 0 4.295488 0.157476 3.436336 10 1 0 0.590517 -1.526303 3.880995 11 6 0 -2.269107 -0.368630 0.793597 12 6 0 -2.277595 0.727293 -0.069562 13 6 0 -1.180336 1.579950 -0.172857 14 6 0 -0.057697 1.327752 0.606069 15 1 0 0.788687 2.003461 0.539846 16 1 0 -1.222427 2.423945 -0.850256 17 7 0 -3.466913 0.986790 -0.886607 18 8 0 -3.442990 1.960200 -1.641398 19 8 0 -4.421399 0.216452 -0.770441 20 1 0 -3.137632 -1.013542 0.845185 21 1 0 -1.124219 -1.477041 2.214115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409636 0.000000 3 C 2.506130 1.466738 0.000000 4 C 3.041882 2.545123 1.371933 0.000000 5 O 4.363947 3.670922 2.249766 1.356344 0.000000 6 C 4.722962 3.674783 2.247038 2.186701 1.365968 7 C 3.864866 2.613408 1.445072 2.234327 2.236365 8 H 4.383531 3.011593 2.269173 3.285411 3.276728 9 H 5.799355 4.726016 3.318769 3.180513 2.075414 10 H 3.035030 3.029655 2.254725 1.079095 2.063922 11 C 1.387722 2.438628 3.782988 4.425001 5.743692 12 C 2.396889 2.795553 4.262219 5.211420 6.436836 13 C 2.793590 2.438740 3.779752 4.972177 6.026058 14 C 2.415540 1.407908 2.499131 3.787207 4.724863 15 H 3.403934 2.162630 2.715664 4.072846 4.741833 16 H 3.876387 3.427175 4.660510 5.920992 6.886005 17 N 3.736687 4.261628 5.728290 6.652279 7.895727 18 O 4.708806 4.956735 6.394679 7.456928 8.623935 19 O 4.110602 4.956159 6.395954 7.140500 8.448936 20 H 2.161542 3.427339 4.665646 5.100094 6.447791 21 H 1.085543 2.165127 2.727768 2.743960 4.080271 6 7 8 9 10 6 C 0.000000 7 C 1.356376 0.000000 8 H 2.175386 1.080570 0.000000 9 H 1.079029 2.243253 2.741549 0.000000 10 H 3.180652 3.306418 4.343120 4.093854 0.000000 11 C 6.025784 5.043257 5.380620 7.096108 4.364594 12 C 6.444357 5.270176 5.333280 7.471374 5.376956 13 C 5.758270 4.469731 4.309211 6.710764 5.405409 14 C 4.377122 3.083520 2.983021 5.322610 4.392147 15 H 4.098655 2.756576 2.319499 4.908662 4.864338 16 H 6.466181 5.131778 4.768332 7.345688 6.424637 17 N 7.904124 6.708706 6.697161 8.923590 6.745992 18 O 8.462528 7.187512 6.998132 9.429594 7.676048 19 O 8.627669 7.519943 7.634315 9.679079 7.056369 20 H 6.882609 5.995641 6.404809 7.958431 4.835097 21 H 4.733506 4.155541 4.873466 5.791260 2.391910 11 12 13 14 15 11 C 0.000000 12 C 1.395049 0.000000 13 C 2.432369 1.393439 0.000000 14 C 2.793422 2.396868 1.389478 0.000000 15 H 3.878312 3.376695 2.136436 1.085051 0.000000 16 H 3.405329 2.145109 1.083037 2.163127 2.480680 17 N 2.468803 1.466076 2.467734 3.737257 4.602013 18 O 3.568004 2.312764 2.724116 4.112336 4.760965 19 O 2.724132 2.312593 3.566612 4.708679 5.661736 20 H 1.083010 2.146377 3.404941 3.876188 4.961000 21 H 2.134763 3.377061 3.878915 3.404430 4.310021 16 17 18 19 20 16 H 0.000000 17 N 2.665418 0.000000 18 O 2.402471 1.231994 0.000000 19 O 3.887521 1.232054 2.180942 0.000000 20 H 4.284723 2.666244 3.888378 2.402330 0.000000 21 H 4.961623 4.601430 5.661829 4.758875 2.478434 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7913598 0.3006861 0.2720131 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2687881628 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.94D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000549 -0.006664 -0.004817 Rot= 0.999999 0.000164 -0.000440 0.001030 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581858141 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331917 -0.000509787 -0.000612443 2 6 -0.000841421 0.001216043 0.001279096 3 6 0.000764376 -0.001440297 -0.001220309 4 6 -0.000286887 0.000758160 0.000529923 5 8 0.000108533 0.000134454 -0.000124562 6 6 -0.000016802 -0.000227417 0.000193534 7 6 -0.000102200 0.000081008 -0.000062975 8 1 -0.000012645 0.000056211 0.000065893 9 1 0.000006353 0.000057044 -0.000014241 10 1 -0.000061409 -0.000045441 -0.000092276 11 6 -0.000018274 -0.000043227 -0.000043222 12 6 0.000033441 0.000002562 0.000018833 13 6 -0.000063528 0.000007783 -0.000008369 14 6 0.000077189 -0.000037737 0.000054052 15 1 0.000079833 -0.000083246 -0.000055126 16 1 -0.000000578 -0.000005331 0.000009332 17 7 -0.000006417 -0.000000625 0.000008023 18 8 -0.000013980 0.000000275 -0.000013536 19 8 0.000005491 0.000008015 -0.000005454 20 1 -0.000005077 0.000011838 -0.000004291 21 1 0.000022087 0.000059717 0.000098118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440297 RMS 0.000396133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670462 RMS 0.000113497 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 30 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-04 DEPred=-3.35D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.8977D+00 5.9555D-01 Trust test= 1.04D+00 RLast= 1.99D-01 DXMaxT set to 1.13D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00972 0.01379 0.01533 0.01685 Eigenvalues --- 0.01795 0.01826 0.01923 0.02145 0.02277 Eigenvalues --- 0.02390 0.02484 0.02739 0.02768 0.05026 Eigenvalues --- 0.05226 0.10678 0.11171 0.12268 0.12490 Eigenvalues --- 0.13509 0.14393 0.15576 0.16001 0.16923 Eigenvalues --- 0.20239 0.21197 0.22061 0.22674 0.23736 Eigenvalues --- 0.25493 0.28044 0.29930 0.33404 0.34468 Eigenvalues --- 0.35100 0.35506 0.35604 0.35848 0.36189 Eigenvalues --- 0.36251 0.36570 0.37391 0.39549 0.40740 Eigenvalues --- 0.42510 0.43577 0.45324 0.47384 0.47564 Eigenvalues --- 0.48551 0.50758 0.52176 0.53945 0.86184 Eigenvalues --- 0.910261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.73937667D-06 EMin= 4.06702323D-03 Quartic linear search produced a step of 0.09691. Iteration 1 RMS(Cart)= 0.00569240 RMS(Int)= 0.00001975 Iteration 2 RMS(Cart)= 0.00002904 RMS(Int)= 0.00001418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001418 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66383 -0.00004 0.00006 -0.00003 0.00003 2.66386 R2 2.62242 0.00003 -0.00013 0.00005 -0.00008 2.62234 R3 2.05138 0.00001 -0.00005 0.00008 0.00002 2.05140 R4 2.77173 0.00002 -0.00004 0.00026 0.00022 2.77195 R5 2.66056 -0.00011 -0.00000 -0.00031 -0.00031 2.66025 R6 2.59258 -0.00016 0.00007 -0.00028 -0.00021 2.59237 R7 2.73079 -0.00004 0.00010 -0.00034 -0.00023 2.73056 R8 2.56312 0.00005 -0.00012 0.00027 0.00015 2.56327 R9 2.03919 0.00002 -0.00012 0.00016 0.00004 2.03923 R10 2.58131 -0.00016 0.00003 -0.00054 -0.00052 2.58078 R11 2.56318 0.00010 -0.00012 0.00041 0.00028 2.56346 R12 2.03907 0.00001 -0.00001 0.00004 0.00003 2.03910 R13 2.04198 -0.00001 -0.00008 0.00002 -0.00006 2.04192 R14 2.63626 0.00002 0.00008 0.00007 0.00014 2.63641 R15 2.04659 -0.00000 -0.00002 0.00001 -0.00001 2.04658 R16 2.63322 0.00001 -0.00003 -0.00006 -0.00009 2.63313 R17 2.77048 0.00002 -0.00013 0.00018 0.00005 2.77053 R18 2.62573 0.00005 -0.00002 0.00020 0.00017 2.62591 R19 2.04664 -0.00001 -0.00000 -0.00002 -0.00003 2.04662 R20 2.05045 0.00001 -0.00008 0.00004 -0.00003 2.05041 R21 2.32813 0.00001 0.00001 -0.00001 -0.00000 2.32813 R22 2.32825 -0.00001 0.00001 -0.00001 0.00000 2.32825 A1 2.11754 -0.00002 0.00008 -0.00015 -0.00006 2.11748 A2 2.09141 -0.00005 0.00046 -0.00069 -0.00024 2.09117 A3 2.07405 0.00007 -0.00052 0.00088 0.00035 2.07440 A4 2.11539 -0.00004 0.00028 -0.00029 -0.00008 2.11531 A5 2.06009 0.00008 -0.00014 0.00046 0.00027 2.06036 A6 2.10761 -0.00004 0.00010 -0.00017 -0.00013 2.10748 A7 2.22346 -0.00014 0.00042 -0.00160 -0.00124 2.22223 A8 2.22820 0.00011 -0.00010 0.00133 0.00117 2.22937 A9 1.83143 0.00004 -0.00014 0.00032 0.00014 1.83157 A10 1.93900 -0.00000 0.00010 -0.00018 -0.00007 1.93893 A11 2.32955 -0.00009 0.00039 -0.00067 -0.00029 2.32926 A12 2.01413 0.00009 -0.00048 0.00098 0.00050 2.01463 A13 1.86546 0.00002 0.00001 0.00002 0.00002 1.86547 A14 1.92801 -0.00002 -0.00002 0.00013 0.00009 1.92811 A15 2.01890 0.00006 -0.00002 0.00044 0.00042 2.01932 A16 2.33626 -0.00004 0.00006 -0.00057 -0.00051 2.33575 A17 1.86086 -0.00004 0.00010 -0.00028 -0.00017 1.86068 A18 2.22212 0.00003 0.00033 0.00015 0.00048 2.22259 A19 2.19993 0.00001 -0.00042 0.00018 -0.00025 2.19968 A20 2.07577 -0.00003 0.00008 -0.00022 -0.00014 2.07563 A21 2.12176 0.00003 -0.00007 0.00035 0.00027 2.12203 A22 2.08563 0.00000 -0.00001 -0.00012 -0.00013 2.08550 A23 2.11973 0.00002 -0.00015 0.00027 0.00011 2.11984 A24 2.08151 -0.00001 0.00007 -0.00018 -0.00011 2.08141 A25 2.08194 -0.00000 0.00008 -0.00009 -0.00001 2.08193 A26 2.07556 -0.00000 0.00006 -0.00005 0.00001 2.07557 A27 2.08589 0.00000 0.00002 0.00002 0.00004 2.08593 A28 2.12172 0.00000 -0.00008 0.00003 -0.00005 2.12167 A29 2.11767 -0.00004 0.00010 -0.00030 -0.00019 2.11749 A30 2.09054 -0.00003 0.00031 -0.00043 -0.00013 2.09041 A31 2.07487 0.00007 -0.00041 0.00076 0.00034 2.07521 A32 2.05503 0.00002 0.00001 0.00008 0.00009 2.05512 A33 2.05471 -0.00000 0.00000 -0.00003 -0.00002 2.05469 A34 2.17344 -0.00002 -0.00001 -0.00005 -0.00007 2.17337 D1 3.12586 0.00018 0.00360 -0.00009 0.00351 3.12937 D2 -0.00094 -0.00014 -0.00235 0.00000 -0.00234 -0.00328 D3 -0.03700 0.00024 0.00422 0.00229 0.00651 -0.03049 D4 3.11938 -0.00008 -0.00173 0.00239 0.00066 3.12004 D5 0.00419 0.00005 0.00086 -0.00030 0.00056 0.00475 D6 3.13774 0.00005 0.00082 0.00016 0.00098 3.13872 D7 -3.11633 -0.00000 0.00023 -0.00264 -0.00241 -3.11874 D8 0.01721 -0.00001 0.00020 -0.00218 -0.00199 0.01523 D9 -0.20944 -0.00067 0.00000 0.00000 -0.00000 -0.20944 D10 2.91545 -0.00027 0.00607 0.00423 0.01030 2.92575 D11 2.91695 -0.00034 0.00610 -0.00009 0.00601 2.92297 D12 -0.24134 0.00007 0.01218 0.00414 0.01632 -0.22502 D13 -0.00395 0.00015 0.00256 0.00033 0.00289 -0.00106 D14 3.12174 0.00018 0.00245 0.00266 0.00511 3.12685 D15 -3.13082 -0.00017 -0.00337 0.00043 -0.00294 -3.13376 D16 -0.00512 -0.00014 -0.00348 0.00276 -0.00072 -0.00584 D17 3.13190 0.00018 0.00240 0.00339 0.00579 3.13769 D18 -0.04635 0.00024 0.00314 0.00799 0.01113 -0.03522 D19 0.00399 -0.00015 -0.00257 -0.00009 -0.00266 0.00133 D20 3.10893 -0.00009 -0.00183 0.00452 0.00269 3.11162 D21 -3.12857 -0.00019 -0.00245 -0.00392 -0.00636 -3.13493 D22 -0.01158 -0.00016 -0.00211 -0.00170 -0.00381 -0.01539 D23 -0.00071 0.00014 0.00257 -0.00046 0.00211 0.00140 D24 3.11628 0.00017 0.00290 0.00176 0.00466 3.12094 D25 -0.00573 0.00010 0.00159 0.00060 0.00219 -0.00354 D26 -3.11787 0.00005 0.00097 -0.00307 -0.00209 -3.11997 D27 0.00521 0.00000 0.00016 -0.00091 -0.00075 0.00447 D28 -3.13058 -0.00008 -0.00122 -0.00100 -0.00222 -3.13280 D29 -0.00277 -0.00009 -0.00172 0.00085 -0.00087 -0.00364 D30 -3.12016 -0.00012 -0.00206 -0.00133 -0.00339 -3.12355 D31 3.13157 0.00001 0.00001 0.00096 0.00098 3.13255 D32 0.01418 -0.00002 -0.00033 -0.00122 -0.00154 0.01264 D33 -0.00272 0.00003 0.00051 0.00028 0.00078 -0.00193 D34 3.13805 -0.00000 0.00009 0.00010 0.00019 3.13824 D35 -3.13643 0.00003 0.00054 -0.00017 0.00037 -3.13606 D36 0.00434 0.00000 0.00012 -0.00035 -0.00023 0.00411 D37 -0.00202 -0.00002 -0.00031 0.00005 -0.00026 -0.00228 D38 -3.13723 -0.00006 -0.00092 -0.00044 -0.00136 -3.13859 D39 3.14040 0.00001 0.00011 0.00023 0.00034 3.14073 D40 0.00519 -0.00003 -0.00050 -0.00027 -0.00076 0.00443 D41 -3.13868 0.00002 0.00013 -0.00001 0.00012 -3.13856 D42 0.00337 0.00001 0.00011 -0.00004 0.00007 0.00345 D43 0.00211 -0.00001 -0.00028 -0.00019 -0.00047 0.00164 D44 -3.13902 -0.00002 -0.00030 -0.00021 -0.00051 -3.13953 D45 0.00540 -0.00007 -0.00127 -0.00036 -0.00162 0.00378 D46 -3.12043 -0.00010 -0.00117 -0.00266 -0.00383 -3.12425 D47 3.14048 -0.00003 -0.00064 0.00014 -0.00050 3.13998 D48 0.01464 -0.00006 -0.00054 -0.00216 -0.00270 0.01194 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.020142 0.001800 NO RMS Displacement 0.005693 0.001200 NO Predicted change in Energy=-4.962315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139464 -0.608817 1.562828 2 6 0 -0.009147 0.230030 1.486413 3 6 0 1.179268 -0.019488 2.309256 4 6 0 1.290343 -0.882314 3.369958 5 8 0 2.542459 -0.856754 3.890951 6 6 0 3.261759 0.037798 3.151020 7 6 0 2.487294 0.580365 2.178400 8 1 0 2.806062 1.303426 1.441426 9 1 0 4.293057 0.163862 3.442343 10 1 0 0.593527 -1.536959 3.870336 11 6 0 -2.270532 -0.366853 0.796149 12 6 0 -2.277860 0.727662 -0.068928 13 6 0 -1.179116 1.577965 -0.175141 14 6 0 -0.055999 1.325120 0.603049 15 1 0 0.793168 1.996818 0.532113 16 1 0 -1.219921 2.420117 -0.854886 17 7 0 -3.467462 0.987614 -0.885463 18 8 0 -3.442678 1.959564 -1.642105 19 8 0 -4.423085 0.219024 -0.767083 20 1 0 -3.140229 -1.010027 0.849561 21 1 0 -1.126811 -1.473051 2.219616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409652 0.000000 3 C 2.506188 1.466854 0.000000 4 C 3.040474 2.544352 1.371822 0.000000 5 O 4.363277 3.670640 2.249681 1.356422 0.000000 6 C 4.723476 3.675146 2.246912 2.186554 1.365693 7 C 3.866065 2.614154 1.444950 2.234264 2.236334 8 H 4.386180 3.013238 2.269293 3.285437 3.276590 9 H 5.800163 4.726415 3.318612 3.180568 2.075452 10 H 3.031386 3.027962 2.254502 1.079116 2.064325 11 C 1.387681 2.438564 3.783024 4.423802 5.743055 12 C 2.396821 2.795314 4.262127 5.210570 6.436342 13 C 2.793586 2.438549 3.779691 4.971814 6.025868 14 C 2.415612 1.407746 2.498999 3.786976 4.724707 15 H 3.403935 2.162392 2.715291 4.073077 4.741803 16 H 3.876371 3.426972 4.660426 5.920877 6.885953 17 N 3.736616 4.261417 5.728227 6.651463 7.895251 18 O 4.708819 4.956617 6.394708 7.456443 8.623701 19 O 4.110471 4.955927 6.395866 7.139420 8.448277 20 H 2.161662 3.427389 4.665826 5.098890 6.447208 21 H 1.085556 2.165004 2.727431 2.741330 4.078814 6 7 8 9 10 6 C 0.000000 7 C 1.356526 0.000000 8 H 2.175358 1.080537 0.000000 9 H 1.079044 2.243169 2.741064 0.000000 10 H 3.180682 3.306367 4.343121 4.094202 0.000000 11 C 6.026226 5.044279 5.383123 7.096809 4.361492 12 C 6.444483 5.270567 5.334692 7.471536 5.375051 13 C 5.758197 4.469556 4.309327 6.710481 5.404711 14 C 4.376856 3.082974 2.982405 5.322067 4.391872 15 H 4.097606 2.754390 2.315034 4.906974 4.865303 16 H 6.465924 5.131175 4.767450 7.345052 6.424544 17 N 7.904288 6.709116 6.698601 8.923796 6.744089 18 O 8.462665 7.187699 6.998959 9.429621 7.674870 19 O 8.627931 7.520623 7.636360 9.679537 7.053760 20 H 6.883320 5.997014 6.407866 7.959540 4.831529 21 H 4.733891 4.156919 4.876668 5.792194 2.385063 11 12 13 14 15 11 C 0.000000 12 C 1.395125 0.000000 13 C 2.432470 1.393390 0.000000 14 C 2.793603 2.396910 1.389569 0.000000 15 H 3.878519 3.376866 2.136715 1.085032 0.000000 16 H 3.405422 2.145080 1.083022 2.163171 2.481023 17 N 2.468814 1.466103 2.467712 3.737334 4.602280 18 O 3.568085 2.312849 2.724209 4.112521 4.761407 19 O 2.724047 2.312600 3.566574 4.708731 5.661957 20 H 1.083005 2.146361 3.404950 3.876359 4.961200 21 H 2.134954 3.377201 3.878956 3.404363 4.309754 16 17 18 19 20 16 H 0.000000 17 N 2.665416 0.000000 18 O 2.402597 1.231994 0.000000 19 O 3.887515 1.232055 2.180904 0.000000 20 H 4.284695 2.666076 3.888232 2.402045 0.000000 21 H 4.961652 4.601634 5.662065 4.759087 2.478970 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7914004 0.3007241 0.2720033 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2859183882 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.000852 -0.000770 -0.000349 Rot= 1.000000 0.000042 -0.000141 0.000149 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581863232 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232242 -0.000322212 -0.000380112 2 6 -0.000395143 0.000738550 0.000763990 3 6 0.000303311 -0.000883178 -0.000706710 4 6 -0.000085738 0.000436754 0.000371521 5 8 -0.000020774 0.000010897 -0.000004019 6 6 -0.000018424 -0.000009760 0.000016393 7 6 0.000006836 -0.000005631 -0.000022359 8 1 0.000010679 0.000000368 0.000002581 9 1 0.000002125 0.000009154 -0.000008781 10 1 -0.000000329 0.000001981 -0.000017301 11 6 -0.000014754 0.000019003 -0.000024028 12 6 0.000000557 -0.000020112 0.000012229 13 6 0.000018236 0.000011365 0.000003479 14 6 -0.000030915 -0.000005373 -0.000001175 15 1 0.000002811 0.000002626 -0.000007899 16 1 -0.000006405 -0.000000251 -0.000002172 17 7 -0.000007091 -0.000002545 0.000004218 18 8 0.000004252 0.000006384 -0.000003732 19 8 0.000001498 -0.000001152 0.000000427 20 1 0.000004557 -0.000002194 0.000003942 21 1 -0.000007530 0.000015327 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883178 RMS 0.000228914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512469 RMS 0.000077789 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 30 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.09D-06 DEPred=-4.96D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 1.8977D+00 8.7000D-02 Trust test= 1.03D+00 RLast= 2.90D-02 DXMaxT set to 1.13D+00 ITU= 1 1 0 Eigenvalues --- 0.00407 0.00933 0.01369 0.01523 0.01687 Eigenvalues --- 0.01795 0.01822 0.01919 0.02152 0.02270 Eigenvalues --- 0.02391 0.02484 0.02739 0.02769 0.05061 Eigenvalues --- 0.05226 0.10683 0.11171 0.12268 0.12505 Eigenvalues --- 0.13595 0.14413 0.15596 0.16001 0.16997 Eigenvalues --- 0.20324 0.21217 0.22063 0.22677 0.23737 Eigenvalues --- 0.25493 0.28044 0.29938 0.33399 0.34471 Eigenvalues --- 0.35097 0.35511 0.35605 0.35849 0.36194 Eigenvalues --- 0.36253 0.36566 0.37398 0.39553 0.40742 Eigenvalues --- 0.42512 0.43574 0.45388 0.47344 0.47546 Eigenvalues --- 0.48551 0.50769 0.52206 0.53941 0.86184 Eigenvalues --- 0.910251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.65737895D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02967 -0.02967 Iteration 1 RMS(Cart)= 0.00028563 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66386 -0.00001 0.00000 -0.00004 -0.00004 2.66381 R2 2.62234 0.00002 -0.00000 0.00005 0.00005 2.62239 R3 2.05140 -0.00001 0.00000 -0.00003 -0.00003 2.05137 R4 2.77195 0.00003 0.00001 0.00006 0.00007 2.77202 R5 2.66025 0.00001 -0.00001 0.00004 0.00003 2.66028 R6 2.59237 -0.00001 -0.00001 -0.00003 -0.00004 2.59233 R7 2.73056 0.00001 -0.00001 0.00006 0.00005 2.73061 R8 2.56327 -0.00002 0.00000 -0.00005 -0.00005 2.56322 R9 2.03923 -0.00001 0.00000 -0.00002 -0.00002 2.03921 R10 2.58078 -0.00001 -0.00002 0.00001 -0.00001 2.58078 R11 2.56346 -0.00001 0.00001 -0.00003 -0.00002 2.56344 R12 2.03910 0.00000 0.00000 0.00000 0.00000 2.03910 R13 2.04192 0.00000 -0.00000 0.00001 0.00001 2.04192 R14 2.63641 -0.00002 0.00000 -0.00006 -0.00005 2.63635 R15 2.04658 -0.00000 -0.00000 -0.00001 -0.00001 2.04658 R16 2.63313 0.00000 -0.00000 0.00002 0.00002 2.63314 R17 2.77053 0.00000 0.00000 0.00002 0.00002 2.77055 R18 2.62591 -0.00001 0.00001 -0.00004 -0.00004 2.62587 R19 2.04662 0.00000 -0.00000 0.00000 0.00000 2.04662 R20 2.05041 0.00000 -0.00000 0.00001 0.00001 2.05042 R21 2.32813 0.00001 -0.00000 0.00001 0.00001 2.32814 R22 2.32825 -0.00000 0.00000 -0.00001 -0.00001 2.32824 A1 2.11748 0.00000 -0.00000 0.00001 0.00001 2.11749 A2 2.09117 0.00000 -0.00001 0.00006 0.00005 2.09122 A3 2.07440 -0.00000 0.00001 -0.00007 -0.00006 2.07434 A4 2.11531 -0.00001 -0.00000 -0.00005 -0.00005 2.11526 A5 2.06036 -0.00001 0.00001 -0.00005 -0.00004 2.06032 A6 2.10748 0.00002 -0.00000 0.00010 0.00010 2.10758 A7 2.22223 0.00006 -0.00004 0.00041 0.00037 2.22260 A8 2.22937 -0.00004 0.00003 -0.00034 -0.00031 2.22906 A9 1.83157 -0.00002 0.00000 -0.00006 -0.00006 1.83151 A10 1.93893 0.00002 -0.00000 0.00007 0.00007 1.93900 A11 2.32926 -0.00002 -0.00001 -0.00008 -0.00009 2.32917 A12 2.01463 0.00000 0.00001 0.00001 0.00003 2.01465 A13 1.86547 -0.00001 0.00000 -0.00002 -0.00002 1.86545 A14 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92810 A15 2.01932 0.00001 0.00001 0.00006 0.00007 2.01939 A16 2.33575 -0.00001 -0.00002 -0.00006 -0.00007 2.33568 A17 1.86068 -0.00000 -0.00001 0.00002 0.00001 1.86070 A18 2.22259 0.00001 0.00001 0.00010 0.00011 2.22271 A19 2.19968 -0.00001 -0.00001 -0.00011 -0.00012 2.19956 A20 2.07563 0.00000 -0.00000 0.00001 0.00000 2.07563 A21 2.12203 -0.00001 0.00001 -0.00007 -0.00007 2.12197 A22 2.08550 0.00000 -0.00000 0.00006 0.00006 2.08556 A23 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A24 2.08141 0.00001 -0.00000 0.00003 0.00002 2.08143 A25 2.08193 -0.00001 -0.00000 -0.00002 -0.00002 2.08191 A26 2.07557 -0.00000 0.00000 -0.00002 -0.00002 2.07555 A27 2.08593 -0.00000 0.00000 -0.00004 -0.00004 2.08589 A28 2.12167 0.00001 -0.00000 0.00006 0.00006 2.12173 A29 2.11749 0.00001 -0.00001 0.00005 0.00004 2.11753 A30 2.09041 0.00000 -0.00000 0.00002 0.00002 2.09043 A31 2.07521 -0.00001 0.00001 -0.00007 -0.00006 2.07515 A32 2.05512 -0.00001 0.00000 -0.00001 -0.00001 2.05511 A33 2.05469 0.00000 -0.00000 -0.00001 -0.00001 2.05468 A34 2.17337 0.00000 -0.00000 0.00002 0.00001 2.17339 D1 3.12937 0.00010 0.00010 0.00013 0.00023 3.12960 D2 -0.00328 -0.00009 -0.00007 0.00008 0.00001 -0.00328 D3 -0.03049 0.00012 0.00019 0.00034 0.00053 -0.02996 D4 3.12004 -0.00007 0.00002 0.00029 0.00031 3.12035 D5 0.00475 0.00004 0.00002 -0.00002 -0.00000 0.00475 D6 3.13872 0.00003 0.00003 0.00004 0.00007 3.13879 D7 -3.11874 0.00002 -0.00007 -0.00023 -0.00030 -3.11905 D8 0.01523 0.00001 -0.00006 -0.00017 -0.00023 0.01500 D9 -0.20944 -0.00051 -0.00000 0.00000 0.00000 -0.20944 D10 2.92575 -0.00028 0.00031 -0.00019 0.00011 2.92586 D11 2.92297 -0.00032 0.00018 0.00005 0.00023 2.92320 D12 -0.22502 -0.00009 0.00048 -0.00014 0.00034 -0.22468 D13 -0.00106 0.00009 0.00009 -0.00008 0.00000 -0.00106 D14 3.12685 0.00008 0.00015 -0.00000 0.00015 3.12700 D15 -3.13376 -0.00010 -0.00009 -0.00013 -0.00022 -3.13398 D16 -0.00584 -0.00011 -0.00002 -0.00005 -0.00008 -0.00591 D17 3.13769 0.00012 0.00017 0.00009 0.00026 3.13794 D18 -0.03522 0.00012 0.00033 0.00012 0.00045 -0.03476 D19 0.00133 -0.00007 -0.00008 0.00024 0.00017 0.00150 D20 3.11162 -0.00007 0.00008 0.00028 0.00036 3.11198 D21 -3.13493 -0.00012 -0.00019 -0.00009 -0.00028 -3.13521 D22 -0.01539 -0.00012 -0.00011 0.00004 -0.00008 -0.01547 D23 0.00140 0.00007 0.00006 -0.00025 -0.00019 0.00121 D24 3.12094 0.00007 0.00014 -0.00012 0.00002 3.12095 D25 -0.00354 0.00004 0.00006 -0.00014 -0.00008 -0.00362 D26 -3.11997 0.00004 -0.00006 -0.00017 -0.00023 -3.12020 D27 0.00447 0.00001 -0.00002 -0.00003 -0.00005 0.00442 D28 -3.13280 -0.00002 -0.00007 0.00012 0.00005 -3.13275 D29 -0.00364 -0.00005 -0.00003 0.00017 0.00015 -0.00349 D30 -3.12355 -0.00005 -0.00010 0.00004 -0.00006 -3.12361 D31 3.13255 -0.00001 0.00003 -0.00000 0.00003 3.13257 D32 0.01264 -0.00001 -0.00005 -0.00013 -0.00018 0.01246 D33 -0.00193 0.00001 0.00002 -0.00003 -0.00001 -0.00194 D34 3.13824 -0.00000 0.00001 0.00002 0.00002 3.13827 D35 -3.13606 0.00003 0.00001 -0.00009 -0.00008 -3.13614 D36 0.00411 0.00001 -0.00001 -0.00004 -0.00005 0.00406 D37 -0.00228 -0.00001 -0.00001 0.00002 0.00001 -0.00226 D38 -3.13859 -0.00003 -0.00004 0.00002 -0.00002 -3.13861 D39 3.14073 0.00000 0.00001 -0.00003 -0.00002 3.14072 D40 0.00443 -0.00001 -0.00002 -0.00003 -0.00005 0.00437 D41 -3.13856 0.00001 0.00000 -0.00001 -0.00001 -3.13857 D42 0.00345 0.00001 0.00000 -0.00003 -0.00003 0.00342 D43 0.00164 -0.00001 -0.00001 0.00004 0.00002 0.00167 D44 -3.13953 -0.00001 -0.00002 0.00002 0.00000 -3.13953 D45 0.00378 -0.00004 -0.00005 0.00004 -0.00001 0.00377 D46 -3.12425 -0.00003 -0.00011 -0.00004 -0.00016 -3.12441 D47 3.13998 -0.00002 -0.00001 0.00004 0.00002 3.14000 D48 0.01194 -0.00001 -0.00008 -0.00004 -0.00012 0.01182 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001210 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-4.180713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4097 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3877 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4669 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4077 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3718 -DE/DX = 0.0 ! ! R7 R(3,7) 1.445 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3564 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0791 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3657 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3565 -DE/DX = 0.0 ! ! R12 R(6,9) 1.079 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0805 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3951 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3934 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4661 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3896 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.085 -DE/DX = 0.0 ! ! R21 R(17,18) 1.232 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2321 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.3224 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.8151 -DE/DX = 0.0 ! ! A3 A(11,1,21) 118.8544 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1983 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.0498 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.7498 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.3243 -DE/DX = 0.0001 ! ! A8 A(2,3,7) 127.7335 -DE/DX = 0.0 ! ! A9 A(4,3,7) 104.9415 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.0925 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.4567 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.4297 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8838 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.4723 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6985 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8286 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.6093 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.3453 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.0323 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.9247 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.5835 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.4904 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.4581 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2558 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2861 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.9214 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5151 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.5629 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.323 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.7717 -DE/DX = 0.0 ! ! A31 A(13,14,15) 118.9008 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7498 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.725 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5251 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.2997 -DE/DX = 0.0001 ! ! D2 D(11,1,2,14) -0.188 -DE/DX = -0.0001 ! ! D3 D(21,1,2,3) -1.7472 -DE/DX = 0.0001 ! ! D4 D(21,1,2,14) 178.7651 -DE/DX = -0.0001 ! ! D5 D(2,1,11,12) 0.2723 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) 179.8354 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) -178.6907 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) 0.8724 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -12.0002 -DE/DX = -0.0005 ! ! D10 D(1,2,3,7) 167.6332 -DE/DX = -0.0003 ! ! D11 D(14,2,3,4) 167.4738 -DE/DX = -0.0003 ! ! D12 D(14,2,3,7) -12.8929 -DE/DX = -0.0001 ! ! D13 D(1,2,14,13) -0.0609 -DE/DX = 0.0001 ! ! D14 D(1,2,14,15) 179.1555 -DE/DX = 0.0001 ! ! D15 D(3,2,14,13) -179.551 -DE/DX = -0.0001 ! ! D16 D(3,2,14,15) -0.3346 -DE/DX = -0.0001 ! ! D17 D(2,3,4,5) 179.7763 -DE/DX = 0.0001 ! ! D18 D(2,3,4,10) -2.0177 -DE/DX = 0.0001 ! ! D19 D(7,3,4,5) 0.0764 -DE/DX = -0.0001 ! ! D20 D(7,3,4,10) 178.2824 -DE/DX = -0.0001 ! ! D21 D(2,3,7,6) -179.6181 -DE/DX = -0.0001 ! ! D22 D(2,3,7,8) -0.8817 -DE/DX = -0.0001 ! ! D23 D(4,3,7,6) 0.0801 -DE/DX = 0.0001 ! ! D24 D(4,3,7,8) 178.8165 -DE/DX = 0.0001 ! ! D25 D(3,4,5,6) -0.2028 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -178.7609 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.2559 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.4961 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) -0.2085 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -178.9663 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) 179.4818 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.7239 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.1107 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) 179.8079 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.6832 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) 0.2355 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -0.1305 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) -179.8278 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) 179.9508 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.2536 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) -179.8263 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) 0.1974 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) 0.0941 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) -179.8821 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) 0.2165 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) -179.0065 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) 179.9073 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) 0.6843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02835556 RMS(Int)= 0.01557830 Iteration 2 RMS(Cart)= 0.00151797 RMS(Int)= 0.01556145 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.01556145 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01556145 Iteration 1 RMS(Cart)= 0.01702410 RMS(Int)= 0.00893382 Iteration 2 RMS(Cart)= 0.00977497 RMS(Int)= 0.00996517 Iteration 3 RMS(Cart)= 0.00561166 RMS(Int)= 0.01131961 Iteration 4 RMS(Cart)= 0.00322117 RMS(Int)= 0.01226769 Iteration 5 RMS(Cart)= 0.00184885 RMS(Int)= 0.01285487 Iteration 6 RMS(Cart)= 0.00106113 RMS(Int)= 0.01320399 Iteration 7 RMS(Cart)= 0.00060901 RMS(Int)= 0.01340800 Iteration 8 RMS(Cart)= 0.00034952 RMS(Int)= 0.01352623 Iteration 9 RMS(Cart)= 0.00020059 RMS(Int)= 0.01359445 Iteration 10 RMS(Cart)= 0.00011512 RMS(Int)= 0.01363372 Iteration 11 RMS(Cart)= 0.00006607 RMS(Int)= 0.01365629 Iteration 12 RMS(Cart)= 0.00003792 RMS(Int)= 0.01366926 Iteration 13 RMS(Cart)= 0.00002176 RMS(Int)= 0.01367671 Iteration 14 RMS(Cart)= 0.00001249 RMS(Int)= 0.01368098 Iteration 15 RMS(Cart)= 0.00000717 RMS(Int)= 0.01368344 Iteration 16 RMS(Cart)= 0.00000411 RMS(Int)= 0.01368485 Iteration 17 RMS(Cart)= 0.00000236 RMS(Int)= 0.01368565 Iteration 18 RMS(Cart)= 0.00000135 RMS(Int)= 0.01368612 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.01368638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155178 -0.580823 1.594477 2 6 0 0.003182 0.212833 1.464523 3 6 0 1.175172 -0.008194 2.318657 4 6 0 1.319180 -0.951414 3.305319 5 8 0 2.560694 -0.904793 3.849452 6 6 0 3.249071 0.068334 3.182963 7 6 0 2.466004 0.636510 2.232290 8 1 0 2.767897 1.409046 1.539448 9 1 0 4.272201 0.214052 3.493419 10 1 0 0.651204 -1.681386 3.737074 11 6 0 -2.288628 -0.336241 0.832118 12 6 0 -2.278102 0.726963 -0.070645 13 6 0 -1.161433 1.547598 -0.213398 14 6 0 -0.036334 1.292249 0.561091 15 1 0 0.823298 1.947772 0.467790 16 1 0 -1.191777 2.372518 -0.914541 17 7 0 -3.470546 0.990352 -0.881940 18 8 0 -3.430640 1.936610 -1.669967 19 8 0 -4.443474 0.250152 -0.728079 20 1 0 -3.175682 -0.951273 0.921415 21 1 0 -1.161477 -1.415764 2.288346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410169 0.000000 3 C 2.506566 1.466955 0.000000 4 C 3.030968 2.544769 1.372553 0.000000 5 O 4.358621 3.671218 2.250976 1.356323 0.000000 6 C 4.726744 3.675556 2.248097 2.186170 1.365667 7 C 3.873198 2.614280 1.445459 2.233405 2.236022 8 H 4.399218 3.013335 2.269914 3.284639 3.276111 9 H 5.804675 4.726621 3.319797 3.180255 2.075531 10 H 3.010811 3.028611 2.255220 1.079566 2.064431 11 C 1.387702 2.440043 3.783559 4.417175 5.739640 12 C 2.396641 2.797379 4.263135 5.210999 6.437680 13 C 2.792602 2.439948 3.780412 4.977938 6.031186 14 C 2.414145 1.408152 2.499588 3.795027 4.731265 15 H 3.402585 2.162425 2.715756 4.086900 4.753032 16 H 3.875401 3.428136 4.660880 5.929641 6.893289 17 N 3.736596 4.263474 5.729189 6.651696 7.896423 18 O 4.708693 4.958586 6.395693 7.460224 8.627493 19 O 4.110678 4.957988 6.396759 7.135842 8.446659 20 H 2.161639 3.428598 4.666006 5.087906 6.440619 21 H 1.085643 2.165050 2.728021 2.720940 4.068501 6 7 8 9 10 6 C 0.000000 7 C 1.356392 0.000000 8 H 2.174898 1.080732 0.000000 9 H 1.079079 2.243048 2.740245 0.000000 10 H 3.180797 3.306133 4.342893 4.094346 0.000000 11 C 6.029615 5.051064 5.395811 7.101395 4.346354 12 C 6.447434 5.274299 5.340387 7.474764 5.373984 13 C 5.759865 4.468755 4.304799 6.711424 5.414630 14 C 4.377907 3.079707 2.972294 5.322079 4.404779 15 H 4.097417 2.744331 2.284763 4.904605 4.887599 16 H 6.466834 5.127926 4.757032 7.344667 6.439584 17 N 7.907389 6.713140 6.704967 8.927291 6.742573 18 O 8.465219 7.189456 7.000038 9.431941 7.680328 19 O 8.631602 7.526881 7.647782 9.684283 7.044443 20 H 6.887065 6.005670 6.424889 7.965184 4.806876 21 H 4.738758 4.168164 4.896977 5.799428 2.335633 11 12 13 14 15 11 C 0.000000 12 C 1.394810 0.000000 13 C 2.431568 1.393115 0.000000 14 C 2.792537 2.396698 1.389563 0.000000 15 H 3.877310 3.376236 2.136192 1.085073 0.000000 16 H 3.404597 2.144788 1.083059 2.163220 2.480277 17 N 2.468759 1.466116 2.467686 3.737284 4.601687 18 O 3.567979 2.312882 2.724376 4.112680 4.760895 19 O 2.724231 2.312661 3.566518 4.708588 5.661352 20 H 1.083099 2.146231 3.404314 3.875401 4.960049 21 H 2.134581 3.376828 3.878174 3.403336 4.308960 16 17 18 19 20 16 H 0.000000 17 N 2.665377 0.000000 18 O 2.402747 1.232065 0.000000 19 O 3.887511 1.232135 2.181084 0.000000 20 H 4.284181 2.666259 3.888462 2.402405 0.000000 21 H 4.960896 4.601293 5.661780 4.758739 2.478159 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7924136 0.3008102 0.2716660 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2428529635 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.99D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.005356 -0.013608 -0.004845 Rot= 0.999997 0.001306 -0.001106 0.001712 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581180411 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001211639 -0.002005099 -0.002127881 2 6 -0.004194026 0.006445994 0.006659787 3 6 0.003767803 -0.007121384 -0.006402812 4 6 -0.001342277 0.002277251 0.002349920 5 8 -0.000295969 -0.000169859 -0.000203495 6 6 0.000417356 -0.000734366 -0.000955800 7 6 -0.000689902 0.001629122 0.001088375 8 1 -0.000187592 0.000509725 0.000779158 9 1 -0.000086562 0.000136450 0.000117500 10 1 0.000357332 0.000353394 0.000138714 11 6 0.000293116 -0.000598305 0.000046630 12 6 -0.000125537 0.000111169 -0.000237500 13 6 0.000127475 0.000116465 0.000022978 14 6 0.001016598 -0.001082714 -0.001099093 15 1 0.000009314 -0.000219195 -0.000409706 16 1 0.000017649 0.000007086 0.000039937 17 7 -0.000001201 0.000047552 0.000081934 18 8 -0.000008188 -0.000073880 0.000025787 19 8 0.000071376 0.000044419 -0.000028774 20 1 0.000024747 0.000099023 0.000090134 21 1 -0.000383148 0.000227153 0.000024204 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121384 RMS 0.001966677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229819 RMS 0.000519403 Search for a local minimum. Step number 1 out of a maximum of 114 on scan point 31 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00407 0.00941 0.01369 0.01526 0.01689 Eigenvalues --- 0.01795 0.01823 0.01922 0.02151 0.02270 Eigenvalues --- 0.02397 0.02483 0.02739 0.02769 0.05060 Eigenvalues --- 0.05227 0.10682 0.11171 0.12269 0.12505 Eigenvalues --- 0.13590 0.14389 0.15599 0.16001 0.16943 Eigenvalues --- 0.20302 0.21138 0.22056 0.22674 0.23722 Eigenvalues --- 0.25492 0.28040 0.29931 0.33399 0.34469 Eigenvalues --- 0.35093 0.35510 0.35605 0.35848 0.36194 Eigenvalues --- 0.36252 0.36562 0.37397 0.39549 0.40734 Eigenvalues --- 0.42505 0.43562 0.45371 0.47338 0.47543 Eigenvalues --- 0.48549 0.50769 0.52207 0.53940 0.86184 Eigenvalues --- 0.910251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.00481740D-04 EMin= 4.06696425D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04945227 RMS(Int)= 0.00111680 Iteration 2 RMS(Cart)= 0.00263817 RMS(Int)= 0.00020414 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00020413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020413 Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000644 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000698 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000731 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66483 0.00003 0.00000 0.00010 0.00020 2.66503 R2 2.62238 -0.00029 0.00000 -0.00076 -0.00075 2.62163 R3 2.05157 -0.00016 0.00000 -0.00070 -0.00070 2.05087 R4 2.77214 0.00022 0.00000 0.00110 0.00110 2.77325 R5 2.66102 -0.00008 0.00000 -0.00055 -0.00047 2.66055 R6 2.59375 -0.00019 0.00000 -0.00043 -0.00033 2.59342 R7 2.73152 0.00005 0.00000 0.00063 0.00072 2.73224 R8 2.56308 -0.00029 0.00000 -0.00106 -0.00109 2.56199 R9 2.04008 -0.00040 0.00000 -0.00125 -0.00125 2.03884 R10 2.58074 0.00006 0.00000 -0.00008 -0.00020 2.58053 R11 2.56321 -0.00018 0.00000 -0.00068 -0.00073 2.56248 R12 2.03916 -0.00003 0.00000 -0.00009 -0.00009 2.03908 R13 2.04229 -0.00019 0.00000 -0.00079 -0.00079 2.04150 R14 2.63581 0.00027 0.00000 0.00068 0.00059 2.63640 R15 2.04676 -0.00007 0.00000 -0.00022 -0.00022 2.04654 R16 2.63261 0.00010 0.00000 -0.00002 -0.00012 2.63248 R17 2.77056 -0.00009 0.00000 -0.00089 -0.00089 2.76967 R18 2.62589 -0.00011 0.00000 -0.00015 -0.00016 2.62573 R19 2.04668 -0.00002 0.00000 -0.00006 -0.00006 2.04663 R20 2.05049 -0.00009 0.00000 -0.00072 -0.00072 2.04977 R21 2.32827 -0.00007 0.00000 0.00009 0.00009 2.32835 R22 2.32840 -0.00009 0.00000 -0.00000 -0.00000 2.32840 A1 2.11895 -0.00008 0.00000 0.00021 0.00035 2.11930 A2 2.09037 0.00036 0.00000 0.00407 0.00393 2.09429 A3 2.07365 -0.00027 0.00000 -0.00393 -0.00407 2.06958 A4 2.11509 0.00035 0.00000 0.00141 0.00044 2.11552 A5 2.05725 0.00020 0.00000 0.00030 -0.00026 2.05699 A6 2.10769 -0.00041 0.00000 0.00390 0.00294 2.11063 A7 2.22171 0.00041 0.00000 0.00440 0.00352 2.22523 A8 2.22871 -0.00039 0.00000 0.00090 0.00001 2.22872 A9 1.82943 0.00011 0.00000 0.00018 -0.00031 1.82912 A10 1.93993 -0.00004 0.00000 0.00066 0.00073 1.94066 A11 2.32848 0.00027 0.00000 0.00263 0.00248 2.33096 A12 2.01436 -0.00022 0.00000 -0.00269 -0.00284 2.01153 A13 1.86512 0.00009 0.00000 0.00004 -0.00004 1.86508 A14 1.92787 -0.00003 0.00000 0.00041 0.00029 1.92817 A15 2.01944 0.00003 0.00000 0.00083 0.00081 2.02025 A16 2.33570 0.00001 0.00000 -0.00091 -0.00092 2.33477 A17 1.86173 -0.00008 0.00000 -0.00010 -0.00000 1.86173 A18 2.22256 0.00019 0.00000 0.00473 0.00464 2.22721 A19 2.19875 -0.00011 0.00000 -0.00442 -0.00451 2.19424 A20 2.07573 0.00001 0.00000 0.00041 0.00042 2.07615 A21 2.12183 -0.00002 0.00000 -0.00055 -0.00056 2.12127 A22 2.08562 0.00002 0.00000 0.00014 0.00014 2.08576 A23 2.11928 -0.00001 0.00000 -0.00076 -0.00086 2.11841 A24 2.08169 0.00001 0.00000 0.00047 0.00052 2.08220 A25 2.08221 -0.00000 0.00000 0.00031 0.00036 2.08257 A26 2.07561 -0.00003 0.00000 0.00054 0.00051 2.07612 A27 2.08581 0.00005 0.00000 -0.00003 -0.00003 2.08578 A28 2.12171 -0.00002 0.00000 -0.00042 -0.00042 2.12129 A29 2.11902 -0.00006 0.00000 0.00021 0.00037 2.11939 A30 2.08981 0.00019 0.00000 0.00333 0.00324 2.09306 A31 2.07432 -0.00013 0.00000 -0.00350 -0.00358 2.07074 A32 2.05507 0.00002 0.00000 0.00009 0.00009 2.05516 A33 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A34 2.17345 -0.00002 0.00000 -0.00009 -0.00009 2.17336 D1 3.08874 0.00112 0.00000 0.04806 0.04797 3.13671 D2 0.03185 -0.00080 0.00000 -0.02719 -0.02716 0.00469 D3 -0.07569 0.00131 0.00000 0.06599 0.06595 -0.00974 D4 -3.13257 -0.00061 0.00000 -0.00925 -0.00918 3.14143 D5 -0.01060 0.00030 0.00000 0.00911 0.00908 -0.00151 D6 3.12889 0.00030 0.00000 0.01125 0.01123 3.14012 D7 -3.12957 0.00010 0.00000 -0.00876 -0.00875 -3.13832 D8 0.00992 0.00010 0.00000 -0.00662 -0.00661 0.00331 D9 -0.00000 -0.00223 0.00000 0.00000 0.00000 -0.00000 D10 3.04046 -0.00020 0.00000 0.08309 0.08312 3.12358 D11 3.05444 -0.00022 0.00000 0.07723 0.07728 3.13172 D12 -0.18828 0.00181 0.00000 0.16032 0.16039 -0.02788 D13 -0.03615 0.00086 0.00000 0.03075 0.03074 -0.00542 D14 3.09683 0.00095 0.00000 0.03680 0.03680 3.13363 D15 -3.09342 -0.00109 0.00000 -0.04403 -0.04404 -3.13746 D16 0.03957 -0.00100 0.00000 -0.03799 -0.03798 0.00159 D17 3.09365 0.00040 0.00000 0.03815 0.03822 3.13188 D18 -0.08104 0.00079 0.00000 0.06205 0.06210 -0.01895 D19 0.03479 -0.00123 0.00000 -0.02979 -0.02976 0.00503 D20 -3.13991 -0.00084 0.00000 -0.00589 -0.00589 3.13739 D21 -3.09081 -0.00036 0.00000 -0.04016 -0.04005 -3.13087 D22 0.03351 -0.00051 0.00000 -0.02761 -0.02748 0.00602 D23 -0.03239 0.00133 0.00000 0.02837 0.02834 -0.00405 D24 3.09193 0.00119 0.00000 0.04092 0.04091 3.13284 D25 -0.02386 0.00067 0.00000 0.01981 0.01979 -0.00407 D26 -3.13883 0.00035 0.00000 0.00049 0.00056 -3.13826 D27 0.00173 0.00024 0.00000 -0.00044 -0.00044 0.00129 D28 -3.12228 -0.00047 0.00000 -0.01664 -0.01662 -3.13890 D29 0.01938 -0.00099 0.00000 -0.01763 -0.01762 0.00176 D30 -3.10524 -0.00085 0.00000 -0.03008 -0.03000 -3.13524 D31 3.13901 -0.00011 0.00000 0.00262 0.00259 -3.14158 D32 0.01439 0.00003 0.00000 -0.00982 -0.00978 0.00460 D33 -0.00762 0.00018 0.00000 0.00649 0.00650 -0.00112 D34 3.13933 0.00003 0.00000 0.00191 0.00192 3.14124 D35 3.13603 0.00018 0.00000 0.00440 0.00440 3.14043 D36 -0.00021 0.00003 0.00000 -0.00018 -0.00018 -0.00039 D37 0.00345 -0.00013 0.00000 -0.00304 -0.00303 0.00042 D38 -3.12761 -0.00032 0.00000 -0.01198 -0.01197 -3.13958 D39 3.13969 0.00002 0.00000 0.00154 0.00155 3.14124 D40 0.00863 -0.00017 0.00000 -0.00739 -0.00739 0.00124 D41 3.14132 0.00010 0.00000 0.00093 0.00093 -3.14093 D42 0.00012 0.00005 0.00000 0.00049 0.00049 0.00061 D43 0.00496 -0.00005 0.00000 -0.00355 -0.00355 0.00141 D44 -3.13624 -0.00009 0.00000 -0.00399 -0.00399 -3.14023 D45 0.01907 -0.00041 0.00000 -0.01612 -0.01613 0.00295 D46 -3.11399 -0.00050 0.00000 -0.02215 -0.02214 -3.13614 D47 -3.13328 -0.00021 0.00000 -0.00700 -0.00700 -3.14027 D48 0.01685 -0.00031 0.00000 -0.01302 -0.01301 0.00383 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.174363 0.001800 NO RMS Displacement 0.049361 0.001200 NO Predicted change in Energy=-4.808538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172400 -0.556445 1.623146 2 6 0 -0.008477 0.227937 1.485665 3 6 0 1.182109 -0.027938 2.304630 4 6 0 1.344336 -0.996694 3.263074 5 8 0 2.584351 -0.943610 3.808594 6 6 0 3.246141 0.077770 3.189263 7 6 0 2.447982 0.669608 2.266536 8 1 0 2.725068 1.498651 1.631717 9 1 0 4.260294 0.246198 3.517040 10 1 0 0.698639 -1.763708 3.661575 11 6 0 -2.302346 -0.314879 0.855363 12 6 0 -2.279941 0.729458 -0.069420 13 6 0 -1.151093 1.529126 -0.233200 14 6 0 -0.027904 1.274542 0.544157 15 1 0 0.846492 1.903510 0.416163 16 1 0 -1.167553 2.332968 -0.958816 17 7 0 -3.469357 0.991113 -0.884861 18 8 0 -3.418022 1.919815 -1.692929 19 8 0 -4.451580 0.266904 -0.714812 20 1 0 -3.196644 -0.916916 0.958478 21 1 0 -1.195464 -1.372307 2.338446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410274 0.000000 3 C 2.507479 1.467539 0.000000 4 C 3.035974 2.547353 1.372378 0.000000 5 O 4.363399 3.673047 2.250921 1.355746 0.000000 6 C 4.730587 3.676593 2.248106 2.185586 1.365560 7 C 3.876122 2.615153 1.445841 2.233313 2.235846 8 H 4.406103 3.017998 2.272444 3.285497 3.274634 9 H 5.809065 4.727497 3.319686 3.179952 2.075917 10 H 3.018852 3.033356 2.255647 1.078906 2.061573 11 C 1.387308 2.440034 3.784724 4.422695 5.744273 12 C 2.396867 2.798099 4.265624 5.217327 6.442009 13 C 2.792146 2.439910 3.782705 4.983058 6.033577 14 C 2.413835 1.407904 2.501969 3.799219 4.732929 15 H 3.403544 2.163874 2.722027 4.094378 4.757607 16 H 3.874953 3.427842 4.663139 5.934694 6.894993 17 N 3.736448 4.263745 5.731270 6.657956 7.900572 18 O 4.708613 4.958922 6.398080 7.466461 8.631016 19 O 4.110593 4.958304 6.398626 7.142331 8.451678 20 H 2.160854 3.428268 4.666464 5.092939 6.445446 21 H 1.085273 2.167246 2.731543 2.728846 4.078249 6 7 8 9 10 6 C 0.000000 7 C 1.356007 0.000000 8 H 2.171721 1.080316 0.000000 9 H 1.079033 2.242211 2.734959 0.000000 10 H 3.178661 3.305656 4.343929 4.092187 0.000000 11 C 6.032162 5.052350 5.400602 7.104053 4.356586 12 C 6.448356 5.273854 5.341876 7.474685 5.385921 13 C 5.758069 4.465512 4.301566 6.707706 5.425269 14 C 4.375868 3.076125 2.968479 5.318286 4.413289 15 H 4.096551 2.740650 2.273880 4.900629 4.899290 16 H 6.463217 5.122671 4.749678 7.338216 6.450848 17 N 7.907630 6.711898 6.705345 8.926317 6.755095 18 O 8.464042 7.186821 6.997728 9.428749 7.693241 19 O 8.633220 7.526923 7.650338 9.685337 7.056976 20 H 6.890231 6.007486 6.430776 7.969003 4.816329 21 H 4.749155 4.177234 4.910441 5.811535 2.343393 11 12 13 14 15 11 C 0.000000 12 C 1.395122 0.000000 13 C 2.431195 1.393051 0.000000 14 C 2.792167 2.396928 1.389479 0.000000 15 H 3.876768 3.374726 2.133585 1.084690 0.000000 16 H 3.404423 2.144686 1.083029 2.162867 2.476162 17 N 2.468990 1.465646 2.467482 3.737114 4.599096 18 O 3.568247 2.312566 2.724411 4.112643 4.757585 19 O 2.724542 2.312250 3.566282 4.708423 5.659253 20 H 1.082982 2.146501 3.404041 3.874928 4.959421 21 H 2.131402 3.375104 3.877324 3.404185 4.312277 16 17 18 19 20 16 H 0.000000 17 N 2.665398 0.000000 18 O 2.402963 1.232111 0.000000 19 O 3.887543 1.232135 2.181071 0.000000 20 H 4.284271 2.666992 3.889218 2.403371 0.000000 21 H 4.960018 4.598484 5.659489 4.755175 2.473139 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7929655 0.3006645 0.2714460 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.1582197507 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.002546 -0.008233 -0.006551 Rot= 0.999999 0.000272 -0.000862 0.001108 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581683491 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199201 -0.000321144 -0.000351135 2 6 -0.000790798 0.000501936 0.001078363 3 6 0.000901721 -0.000591182 -0.001225613 4 6 -0.000665891 0.000390270 0.000346357 5 8 0.000128006 0.000026741 -0.000016602 6 6 0.000187374 -0.000018742 0.000033359 7 6 -0.000138127 0.000102695 0.000043533 8 1 -0.000262869 0.000152756 -0.000039188 9 1 -0.000003493 -0.000046559 0.000049954 10 1 -0.000104680 -0.000091062 -0.000085154 11 6 -0.000057684 0.000032584 -0.000046165 12 6 0.000030953 -0.000035581 0.000034020 13 6 -0.000116889 -0.000001491 -0.000006365 14 6 0.000337129 0.000014173 -0.000020776 15 1 0.000242518 -0.000117656 0.000038494 16 1 0.000031975 0.000012118 0.000018051 17 7 -0.000061380 0.000025451 -0.000067918 18 8 -0.000011940 -0.000052919 0.000048484 19 8 0.000023416 0.000023258 -0.000005378 20 1 -0.000015072 -0.000005186 -0.000016517 21 1 0.000146530 -0.000000463 0.000190199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225613 RMS 0.000313314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522817 RMS 0.000146574 Search for a local minimum. Step number 2 out of a maximum of 114 on scan point 31 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.03D-04 DEPred=-4.81D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.8977D+00 7.7400D-01 Trust test= 1.05D+00 RLast= 2.58D-01 DXMaxT set to 1.13D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00880 0.01359 0.01538 0.01683 Eigenvalues --- 0.01795 0.01818 0.01903 0.02147 0.02270 Eigenvalues --- 0.02393 0.02486 0.02738 0.02768 0.05023 Eigenvalues --- 0.05224 0.10758 0.11171 0.12270 0.12514 Eigenvalues --- 0.13655 0.14413 0.15610 0.16006 0.17009 Eigenvalues --- 0.20338 0.21166 0.22062 0.22676 0.23735 Eigenvalues --- 0.25493 0.28047 0.29937 0.33425 0.34473 Eigenvalues --- 0.35094 0.35516 0.35605 0.35846 0.36203 Eigenvalues --- 0.36260 0.36573 0.37400 0.39552 0.40752 Eigenvalues --- 0.42508 0.43572 0.45421 0.47353 0.47571 Eigenvalues --- 0.48549 0.50786 0.52212 0.53942 0.86183 Eigenvalues --- 0.910251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48151871D-05 EMin= 4.06651520D-03 Quartic linear search produced a step of 0.14189. Iteration 1 RMS(Cart)= 0.00964032 RMS(Int)= 0.00005223 Iteration 2 RMS(Cart)= 0.00007743 RMS(Int)= 0.00003514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003514 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66503 -0.00018 0.00003 -0.00046 -0.00042 2.66461 R2 2.62163 0.00008 -0.00011 0.00020 0.00010 2.62173 R3 2.05087 0.00012 -0.00010 0.00041 0.00031 2.05118 R4 2.77325 -0.00045 0.00016 -0.00103 -0.00088 2.77237 R5 2.66055 -0.00021 -0.00007 -0.00025 -0.00030 2.66025 R6 2.59342 -0.00022 -0.00005 -0.00033 -0.00035 2.59307 R7 2.73224 -0.00024 0.00010 -0.00088 -0.00076 2.73149 R8 2.56199 0.00020 -0.00015 0.00059 0.00043 2.56242 R9 2.03884 0.00010 -0.00018 0.00037 0.00019 2.03903 R10 2.58053 0.00014 -0.00003 0.00013 0.00007 2.58061 R11 2.56248 0.00020 -0.00010 0.00058 0.00047 2.56295 R12 2.03908 0.00000 -0.00001 0.00003 0.00001 2.03909 R13 2.04150 0.00007 -0.00011 0.00022 0.00010 2.04161 R14 2.63640 0.00008 0.00008 0.00007 0.00014 2.63654 R15 2.04654 0.00001 -0.00003 0.00008 0.00005 2.04659 R16 2.63248 0.00014 -0.00002 0.00027 0.00024 2.63273 R17 2.76967 0.00005 -0.00013 0.00034 0.00022 2.76988 R18 2.62573 0.00008 -0.00002 0.00021 0.00018 2.62592 R19 2.04663 -0.00000 -0.00001 0.00001 0.00000 2.04663 R20 2.04977 0.00012 -0.00010 0.00030 0.00020 2.04997 R21 2.32835 -0.00007 0.00001 -0.00011 -0.00010 2.32825 R22 2.32840 -0.00003 -0.00000 -0.00000 -0.00000 2.32839 A1 2.11930 -0.00015 0.00005 -0.00083 -0.00076 2.11854 A2 2.09429 -0.00012 0.00056 -0.00162 -0.00109 2.09321 A3 2.06958 0.00027 -0.00058 0.00246 0.00186 2.07144 A4 2.11552 0.00016 0.00006 0.00122 0.00113 2.11665 A5 2.05699 0.00036 -0.00004 0.00163 0.00151 2.05850 A6 2.11063 -0.00052 0.00042 -0.00286 -0.00260 2.10803 A7 2.22523 -0.00033 0.00050 -0.00232 -0.00199 2.22325 A8 2.22872 0.00000 0.00000 0.00123 0.00106 2.22978 A9 1.82912 0.00033 -0.00004 0.00116 0.00103 1.83016 A10 1.94066 -0.00020 0.00010 -0.00089 -0.00077 1.93989 A11 2.33096 -0.00000 0.00035 -0.00071 -0.00039 2.33057 A12 2.01153 0.00020 -0.00040 0.00163 0.00119 2.01272 A13 1.86508 0.00005 -0.00001 0.00028 0.00026 1.86534 A14 1.92817 -0.00009 0.00004 -0.00011 -0.00008 1.92808 A15 2.02025 -0.00002 0.00011 -0.00065 -0.00054 2.01971 A16 2.33477 0.00012 -0.00013 0.00075 0.00062 2.33539 A17 1.86173 -0.00009 -0.00000 -0.00044 -0.00042 1.86131 A18 2.22721 -0.00021 0.00066 -0.00283 -0.00219 2.22501 A19 2.19424 0.00031 -0.00064 0.00329 0.00263 2.19686 A20 2.07615 -0.00006 0.00006 -0.00026 -0.00020 2.07595 A21 2.12127 0.00005 -0.00008 0.00054 0.00046 2.12173 A22 2.08576 0.00001 0.00002 -0.00028 -0.00026 2.08550 A23 2.11841 0.00005 -0.00012 0.00065 0.00052 2.11893 A24 2.08220 -0.00005 0.00007 -0.00040 -0.00032 2.08188 A25 2.08257 -0.00000 0.00005 -0.00025 -0.00019 2.08238 A26 2.07612 -0.00003 0.00007 -0.00020 -0.00014 2.07598 A27 2.08578 0.00005 -0.00000 0.00018 0.00018 2.08595 A28 2.12129 -0.00002 -0.00006 0.00002 -0.00004 2.12125 A29 2.11939 -0.00018 0.00005 -0.00099 -0.00091 2.11848 A30 2.09306 -0.00012 0.00046 -0.00150 -0.00105 2.09201 A31 2.07074 0.00030 -0.00051 0.00249 0.00197 2.07270 A32 2.05516 0.00001 0.00001 -0.00005 -0.00004 2.05512 A33 2.05467 0.00000 0.00000 0.00006 0.00006 2.05473 A34 2.17336 -0.00001 -0.00001 -0.00001 -0.00003 2.17333 D1 3.13671 0.00010 0.00681 -0.00234 0.00447 3.14118 D2 0.00469 -0.00011 -0.00385 -0.00094 -0.00480 -0.00011 D3 -0.00974 0.00016 0.00936 -0.00025 0.00911 -0.00062 D4 3.14143 -0.00005 -0.00130 0.00115 -0.00016 3.14128 D5 -0.00151 0.00004 0.00129 0.00037 0.00166 0.00015 D6 3.14012 0.00004 0.00159 -0.00021 0.00138 3.14150 D7 -3.13832 -0.00001 -0.00124 -0.00168 -0.00292 -3.14124 D8 0.00331 -0.00002 -0.00094 -0.00226 -0.00320 0.00011 D9 -0.00000 -0.00032 0.00000 0.00000 0.00000 -0.00000 D10 3.12358 0.00000 0.01179 0.00633 0.01813 -3.14148 D11 3.13172 -0.00009 0.01096 -0.00141 0.00955 3.14127 D12 -0.02788 0.00023 0.02276 0.00492 0.02768 -0.00020 D13 -0.00542 0.00012 0.00436 0.00124 0.00560 0.00018 D14 3.13363 0.00015 0.00522 0.00248 0.00770 3.14133 D15 -3.13746 -0.00010 -0.00625 0.00260 -0.00364 -3.14110 D16 0.00159 -0.00007 -0.00539 0.00385 -0.00154 0.00005 D17 3.13188 0.00010 0.00542 0.00420 0.00962 3.14150 D18 -0.01895 0.00020 0.00881 0.00979 0.01860 -0.00035 D19 0.00503 -0.00016 -0.00422 -0.00099 -0.00522 -0.00019 D20 3.13739 -0.00006 -0.00084 0.00460 0.00376 3.14115 D21 -3.13087 -0.00011 -0.00568 -0.00481 -0.01049 -3.14136 D22 0.00602 -0.00008 -0.00390 -0.00235 -0.00625 -0.00023 D23 -0.00405 0.00015 0.00402 0.00036 0.00438 0.00033 D24 3.13284 0.00018 0.00580 0.00282 0.00862 3.14146 D25 -0.00407 0.00011 0.00281 0.00124 0.00405 -0.00002 D26 -3.13826 0.00003 0.00008 -0.00322 -0.00314 -3.14141 D27 0.00129 0.00000 -0.00006 -0.00099 -0.00105 0.00024 D28 -3.13890 -0.00007 -0.00236 -0.00069 -0.00305 3.14123 D29 0.00176 -0.00010 -0.00250 0.00038 -0.00212 -0.00036 D30 -3.13524 -0.00012 -0.00426 -0.00200 -0.00626 -3.14150 D31 -3.14158 -0.00001 0.00037 0.00001 0.00038 -3.14120 D32 0.00460 -0.00004 -0.00139 -0.00237 -0.00376 0.00084 D33 -0.00112 0.00002 0.00092 -0.00006 0.00086 -0.00026 D34 3.14124 -0.00000 0.00027 -0.00003 0.00025 3.14149 D35 3.14043 0.00003 0.00062 0.00051 0.00114 3.14156 D36 -0.00039 0.00001 -0.00003 0.00055 0.00052 0.00013 D37 0.00042 -0.00001 -0.00043 0.00034 -0.00009 0.00033 D38 -3.13958 -0.00005 -0.00170 -0.00007 -0.00177 -3.14135 D39 3.14124 0.00001 0.00022 0.00031 0.00053 -3.14141 D40 0.00124 -0.00002 -0.00105 -0.00010 -0.00115 0.00009 D41 -3.14093 0.00001 0.00013 -0.00112 -0.00099 3.14126 D42 0.00061 0.00001 0.00007 -0.00100 -0.00094 -0.00033 D43 0.00141 -0.00002 -0.00050 -0.00109 -0.00159 -0.00018 D44 -3.14023 -0.00001 -0.00057 -0.00097 -0.00154 3.14142 D45 0.00295 -0.00006 -0.00229 -0.00095 -0.00324 -0.00029 D46 -3.13614 -0.00009 -0.00314 -0.00217 -0.00531 -3.14145 D47 -3.14027 -0.00003 -0.00099 -0.00053 -0.00152 3.14139 D48 0.00383 -0.00006 -0.00185 -0.00175 -0.00360 0.00023 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.035267 0.001800 NO RMS Displacement 0.009635 0.001200 NO Predicted change in Energy=-1.503447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174182 -0.554958 1.626713 2 6 0 -0.009151 0.226801 1.485982 3 6 0 1.184563 -0.032114 2.298584 4 6 0 1.347277 -1.003313 3.254201 5 8 0 2.585751 -0.946597 3.803412 6 6 0 3.243388 0.082806 3.192919 7 6 0 2.444604 0.675582 2.270968 8 1 0 2.714288 1.513798 1.644976 9 1 0 4.254610 0.256210 3.527114 10 1 0 0.705143 -1.778441 3.642913 11 6 0 -2.304435 -0.311779 0.859796 12 6 0 -2.279543 0.729915 -0.068011 13 6 0 -1.147987 1.524936 -0.236734 14 6 0 -0.024051 1.268374 0.539067 15 1 0 0.855292 1.889370 0.405280 16 1 0 -1.162344 2.325665 -0.965829 17 7 0 -3.469506 0.993320 -0.882295 18 8 0 -3.416640 1.920118 -1.692368 19 8 0 -4.453631 0.272414 -0.709252 20 1 0 -3.200773 -0.910389 0.965379 21 1 0 -1.198041 -1.366621 2.346997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410053 0.000000 3 C 2.507679 1.467076 0.000000 4 C 3.034385 2.545521 1.372191 0.000000 5 O 4.362167 3.671630 2.250359 1.355975 0.000000 6 C 4.730187 3.676054 2.247622 2.186012 1.365599 7 C 3.876197 2.615056 1.445441 2.233733 2.236018 8 H 4.404575 3.016415 2.270926 3.285449 3.275502 9 H 5.808726 4.727234 3.319278 3.180168 2.075615 10 H 3.015598 3.030439 2.255376 1.079007 2.062623 11 C 1.387361 2.439366 3.784366 4.421130 5.742977 12 C 2.396834 2.796909 4.263976 5.214882 6.439697 13 C 2.792684 2.439232 3.780612 4.980463 6.030925 14 C 2.414605 1.407744 2.499583 3.796453 4.730023 15 H 3.403734 2.163172 2.717558 4.089746 4.752315 16 H 3.875488 3.427311 4.660846 5.932027 6.892139 17 N 3.736416 4.262669 5.729735 6.655715 7.898435 18 O 4.708601 4.957844 6.396091 7.463907 8.628463 19 O 4.110483 4.957271 6.397581 7.140517 8.450032 20 H 2.161195 3.427926 4.666901 5.092357 6.445122 21 H 1.085438 2.166519 2.731311 2.726473 4.076107 6 7 8 9 10 6 C 0.000000 7 C 1.356257 0.000000 8 H 2.173434 1.080371 0.000000 9 H 1.079039 2.242744 2.737986 0.000000 10 H 3.179532 3.306083 4.343646 4.092913 0.000000 11 C 6.031376 5.051698 5.397853 7.103398 4.353664 12 C 6.446331 5.271749 5.337335 7.472917 5.382486 13 C 5.755556 4.462810 4.296292 6.705541 5.421997 14 C 4.373175 3.073295 2.963405 5.315999 4.410064 15 H 4.091162 2.734956 2.265781 4.895756 4.894655 16 H 6.460346 5.119540 4.743806 7.335705 6.447611 17 N 7.905653 6.709748 6.700544 8.924584 6.751878 18 O 8.461544 7.184085 6.992227 9.426541 7.689842 19 O 8.631743 7.525284 7.646076 9.684035 7.054098 20 H 6.890252 6.007507 6.428567 7.969076 4.814445 21 H 4.747917 4.176750 4.908765 5.810135 2.339039 11 12 13 14 15 11 C 0.000000 12 C 1.395196 0.000000 13 C 2.431722 1.393178 0.000000 14 C 2.792830 2.397024 1.389576 0.000000 15 H 3.877566 3.375727 2.134976 1.084795 0.000000 16 H 3.404907 2.144908 1.083029 2.162934 2.478134 17 N 2.468918 1.465760 2.467552 3.737256 4.600503 18 O 3.568180 2.312598 2.724303 4.112631 4.759252 19 O 2.724379 2.312392 3.566422 4.708653 5.660512 20 H 1.083007 2.146429 3.404381 3.875604 4.960244 21 H 2.132737 3.376000 3.878051 3.404419 4.311372 16 17 18 19 20 16 H 0.000000 17 N 2.665543 0.000000 18 O 2.402953 1.232058 0.000000 19 O 3.887705 1.232134 2.181008 0.000000 20 H 4.284484 2.666501 3.888700 2.402721 0.000000 21 H 4.960753 4.599697 5.660505 4.756676 2.475470 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7923497 0.3008435 0.2715835 Standard basis: 6-31G(d) (6D, 7F) 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2546031580 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608487/Gau-17097.chk" B after Tr= -0.001124 -0.000793 -0.000591 Rot= 1.000000 0.000064 -0.000254 0.000260 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581698325 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056646 -0.000013696 0.000020380 2 6 -0.000004113 0.000041080 -0.000007913 3 6 0.000027707 -0.000068931 0.000081023 4 6 -0.000056328 0.000013968 -0.000039680 5 8 0.000033680 -0.000038729 0.000042052 6 6 0.000029832 0.000093155 0.000001234 7 6 -0.000047575 -0.000066193 -0.000035101 8 1 0.000019434 0.000004600 0.000011445 9 1 0.000000079 -0.000018107 -0.000001997 10 1 0.000024092 -0.000011074 0.000009301 11 6 -0.000004519 -0.000007322 -0.000038473 12 6 0.000011085 0.000012423 0.000027127 13 6 0.000020977 0.000000686 -0.000023225 14 6 -0.000088459 0.000040586 -0.000030882 15 1 -0.000006279 -0.000006609 -0.000006634 16 1 -0.000001501 -0.000005170 -0.000003600 17 7 -0.000028798 0.000008774 -0.000012003 18 8 -0.000010559 -0.000010797 0.000001244 19 8 0.000025481 0.000012662 -0.000000288 20 1 0.000007084 0.000000220 0.000007499 21 1 -0.000007966 0.000018474 -0.000001508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093155 RMS 0.000031585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098379 RMS 0.000021450 Search for a local minimum. Step number 3 out of a maximum of 114 on scan point 31 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.48D-05 DEPred=-1.50D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 1.8977D+00 1.4612D-01 Trust test= 9.87D-01 RLast= 4.87D-02 DXMaxT set to 1.13D+00 ITU= 1 1 0 Eigenvalues --- 0.00407 0.00846 0.01348 0.01531 0.01682 Eigenvalues --- 0.01794 0.01819 0.01898 0.02153 0.02273 Eigenvalues --- 0.02395 0.02491 0.02738 0.02771 0.05051 Eigenvalues --- 0.05232 0.10843 0.11171 0.12269 0.12513 Eigenvalues --- 0.13789 0.14414 0.15617 0.16008 0.17107 Eigenvalues --- 0.20386 0.21279 0.22069 0.22710 0.23735 Eigenvalues --- 0.25495 0.28044 0.29914 0.33475 0.34479 Eigenvalues --- 0.35121 0.35532 0.35605 0.35863 0.36209 Eigenvalues --- 0.36259 0.36614 0.37395 0.39584 0.40828 Eigenvalues --- 0.42516 0.43555 0.45604 0.47373 0.47580 Eigenvalues --- 0.48626 0.50765 0.52190 0.53944 0.86175 Eigenvalues --- 0.910271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.65576681D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01311 -0.01311 Iteration 1 RMS(Cart)= 0.00037307 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66461 -0.00004 -0.00001 -0.00007 -0.00008 2.66454 R2 2.62173 0.00002 0.00000 0.00006 0.00006 2.62179 R3 2.05118 -0.00001 0.00000 -0.00005 -0.00005 2.05114 R4 2.77237 0.00008 -0.00001 0.00023 0.00022 2.77259 R5 2.66025 0.00007 -0.00000 0.00011 0.00011 2.66036 R6 2.59307 0.00001 -0.00000 -0.00001 -0.00002 2.59305 R7 2.73149 -0.00002 -0.00001 -0.00005 -0.00006 2.73143 R8 2.56242 0.00005 0.00001 0.00011 0.00011 2.56253 R9 2.03903 -0.00000 0.00000 -0.00000 -0.00000 2.03903 R10 2.58061 0.00003 0.00000 0.00010 0.00010 2.58071 R11 2.56295 -0.00000 0.00001 -0.00001 -0.00001 2.56295 R12 2.03909 -0.00000 0.00000 -0.00001 -0.00001 2.03908 R13 2.04161 0.00000 0.00000 0.00002 0.00002 2.04162 R14 2.63654 0.00000 0.00000 -0.00001 -0.00001 2.63653 R15 2.04659 -0.00001 0.00000 -0.00001 -0.00001 2.04657 R16 2.63273 -0.00001 0.00000 -0.00002 -0.00001 2.63271 R17 2.76988 0.00002 0.00000 0.00008 0.00009 2.76997 R18 2.62592 -0.00001 0.00000 -0.00004 -0.00004 2.62588 R19 2.04663 -0.00000 0.00000 -0.00001 -0.00001 2.04662 R20 2.04997 -0.00001 0.00000 -0.00001 -0.00001 2.04996 R21 2.32825 -0.00001 -0.00000 -0.00002 -0.00002 2.32824 R22 2.32839 -0.00003 -0.00000 -0.00004 -0.00004 2.32835 A1 2.11854 0.00000 -0.00001 0.00003 0.00002 2.11856 A2 2.09321 0.00000 -0.00001 0.00006 0.00005 2.09326 A3 2.07144 -0.00001 0.00002 -0.00009 -0.00006 2.07137 A4 2.11665 -0.00006 0.00001 -0.00037 -0.00036 2.11630 A5 2.05850 -0.00003 0.00002 -0.00012 -0.00010 2.05840 A6 2.10803 0.00010 -0.00003 0.00049 0.00046 2.10849 A7 2.22325 0.00004 -0.00003 0.00039 0.00036 2.22361 A8 2.22978 -0.00004 0.00001 -0.00037 -0.00036 2.22942 A9 1.83016 -0.00001 0.00001 -0.00002 -0.00001 1.83015 A10 1.93989 0.00000 -0.00001 0.00000 -0.00001 1.93988 A11 2.33057 0.00003 -0.00001 0.00022 0.00022 2.33079 A12 2.01272 -0.00003 0.00002 -0.00023 -0.00021 2.01251 A13 1.86534 -0.00001 0.00000 -0.00001 -0.00001 1.86533 A14 1.92808 -0.00001 -0.00000 -0.00008 -0.00008 1.92801 A15 2.01971 -0.00001 -0.00001 -0.00005 -0.00006 2.01965 A16 2.33539 0.00002 0.00001 0.00013 0.00013 2.33553 A17 1.86131 0.00003 -0.00001 0.00010 0.00010 1.86140 A18 2.22501 0.00001 -0.00003 0.00020 0.00018 2.22519 A19 2.19686 -0.00004 0.00003 -0.00031 -0.00027 2.19659 A20 2.07595 0.00002 -0.00000 0.00004 0.00004 2.07599 A21 2.12173 -0.00002 0.00001 -0.00009 -0.00009 2.12165 A22 2.08550 -0.00000 -0.00000 0.00005 0.00005 2.08555 A23 2.11893 -0.00000 0.00001 -0.00002 -0.00001 2.11892 A24 2.08188 -0.00001 -0.00000 -0.00002 -0.00002 2.08186 A25 2.08238 0.00001 -0.00000 0.00004 0.00003 2.08241 A26 2.07598 -0.00002 -0.00000 -0.00005 -0.00006 2.07593 A27 2.08595 0.00000 0.00000 -0.00001 -0.00000 2.08595 A28 2.12125 0.00001 -0.00000 0.00006 0.00006 2.12131 A29 2.11848 0.00003 -0.00001 0.00012 0.00011 2.11859 A30 2.09201 -0.00001 -0.00001 -0.00002 -0.00003 2.09198 A31 2.07270 -0.00002 0.00003 -0.00011 -0.00008 2.07262 A32 2.05512 0.00002 -0.00000 0.00006 0.00006 2.05518 A33 2.05473 -0.00002 0.00000 -0.00006 -0.00006 2.05467 A34 2.17333 -0.00000 -0.00000 0.00000 0.00000 2.17333 D1 3.14118 0.00001 0.00006 0.00046 0.00052 -3.14149 D2 -0.00011 0.00000 -0.00006 0.00018 0.00012 0.00001 D3 -0.00062 0.00001 0.00012 0.00064 0.00076 0.00013 D4 3.14128 0.00001 -0.00000 0.00036 0.00035 -3.14155 D5 0.00015 -0.00000 0.00002 -0.00018 -0.00016 -0.00001 D6 3.14150 0.00000 0.00002 0.00010 0.00012 -3.14156 D7 -3.14124 -0.00001 -0.00004 -0.00036 -0.00040 3.14155 D8 0.00011 -0.00000 -0.00004 -0.00007 -0.00011 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D10 -3.14148 -0.00001 0.00024 -0.00035 -0.00011 -3.14159 D11 3.14127 0.00000 0.00013 0.00029 0.00041 -3.14150 D12 -0.00020 -0.00000 0.00036 -0.00006 0.00030 0.00010 D13 0.00018 -0.00000 0.00007 -0.00028 -0.00021 -0.00002 D14 3.14133 0.00001 0.00010 0.00018 0.00028 -3.14157 D15 -3.14110 -0.00001 -0.00005 -0.00056 -0.00061 3.14148 D16 0.00005 -0.00000 -0.00002 -0.00010 -0.00012 -0.00007 D17 3.14150 0.00000 0.00013 -0.00007 0.00006 3.14155 D18 -0.00035 0.00000 0.00024 0.00014 0.00038 0.00003 D19 -0.00019 0.00001 -0.00007 0.00021 0.00015 -0.00004 D20 3.14115 0.00001 0.00005 0.00042 0.00047 -3.14156 D21 -3.14136 -0.00001 -0.00014 -0.00007 -0.00021 -3.14157 D22 -0.00023 0.00000 -0.00008 0.00033 0.00025 0.00002 D23 0.00033 -0.00001 0.00006 -0.00036 -0.00030 0.00003 D24 3.14146 -0.00000 0.00011 0.00005 0.00016 -3.14157 D25 -0.00002 -0.00000 0.00005 0.00001 0.00006 0.00004 D26 -3.14141 -0.00000 -0.00004 -0.00016 -0.00020 3.14158 D27 0.00024 -0.00001 -0.00001 -0.00025 -0.00026 -0.00002 D28 3.14123 0.00000 -0.00004 0.00031 0.00027 3.14150 D29 -0.00036 0.00002 -0.00003 0.00038 0.00035 -0.00001 D30 -3.14150 0.00000 -0.00008 -0.00001 -0.00010 3.14159 D31 -3.14120 -0.00000 0.00000 -0.00032 -0.00031 -3.14151 D32 0.00084 -0.00001 -0.00005 -0.00071 -0.00076 0.00008 D33 -0.00026 0.00001 0.00001 0.00028 0.00030 0.00003 D34 3.14149 0.00000 0.00000 0.00009 0.00010 3.14158 D35 3.14156 0.00000 0.00001 0.00000 0.00002 3.14158 D36 0.00013 -0.00000 0.00001 -0.00019 -0.00018 -0.00005 D37 0.00033 -0.00001 -0.00000 -0.00038 -0.00038 -0.00005 D38 -3.14135 -0.00001 -0.00002 -0.00028 -0.00031 3.14153 D39 -3.14141 -0.00001 0.00001 -0.00019 -0.00018 3.14159 D40 0.00009 -0.00000 -0.00002 -0.00009 -0.00011 -0.00002 D41 3.14126 0.00000 -0.00001 0.00033 0.00032 3.14158 D42 -0.00033 0.00000 -0.00001 0.00033 0.00032 -0.00001 D43 -0.00018 0.00000 -0.00002 0.00015 0.00012 -0.00005 D44 3.14142 -0.00000 -0.00002 0.00014 0.00012 3.14154 D45 -0.00029 0.00001 -0.00004 0.00038 0.00034 0.00004 D46 -3.14145 -0.00000 -0.00007 -0.00007 -0.00014 3.14159 D47 3.14139 0.00000 -0.00002 0.00028 0.00026 -3.14154 D48 0.00023 -0.00000 -0.00005 -0.00017 -0.00022 0.00001 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.327831D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3874 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4671 -DE/DX = 0.0001 ! ! R5 R(2,14) 1.4077 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3722 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4454 -DE/DX = 0.0 ! ! R8 R(4,5) 1.356 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.079 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3656 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3563 -DE/DX = 0.0 ! ! R12 R(6,9) 1.079 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0804 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3952 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3932 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4658 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3896 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0848 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2321 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2321 -DE/DX = 0.0 ! ! A1 A(2,1,11) 121.3834 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.932 -DE/DX = 0.0 ! ! A3 A(11,1,21) 118.6846 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2754 -DE/DX = -0.0001 ! ! A5 A(1,2,14) 117.9432 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.7814 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 127.3826 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.7569 -DE/DX = 0.0 ! ! A9 A(4,3,7) 104.8604 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.1475 -DE/DX = 0.0 ! ! A11 A(3,4,10) 133.5319 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.3205 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.8761 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.471 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7209 -DE/DX = 0.0 ! ! A16 A(7,6,9) 133.8082 -DE/DX = 0.0 ! ! A17 A(3,7,6) 106.645 -DE/DX = 0.0 ! ! A18 A(3,7,8) 127.484 -DE/DX = 0.0 ! ! A19 A(6,7,8) 125.8711 -DE/DX = 0.0 ! ! A20 A(1,11,12) 118.9431 -DE/DX = 0.0 ! ! A21 A(1,11,20) 121.5663 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.4906 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.4056 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2829 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.3115 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.9449 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5162 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.5388 -DE/DX = 0.0 ! ! A29 A(2,14,13) 121.3798 -DE/DX = 0.0 ! ! A30 A(2,14,15) 119.8631 -DE/DX = 0.0 ! ! A31 A(13,14,15) 118.7571 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7497 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7274 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5229 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -180.0238 -DE/DX = 0.0 ! ! D2 D(11,1,2,14) -0.0062 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -0.0358 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) -180.0181 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) 0.0084 -DE/DX = 0.0 ! ! D6 D(2,1,11,20) -180.0052 -DE/DX = 0.0 ! ! D7 D(21,1,11,12) 180.0202 -DE/DX = 0.0 ! ! D8 D(21,1,11,20) 0.0066 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -179.9935 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -180.0182 -DE/DX = 0.0 ! ! D12 D(14,2,3,7) -0.0117 -DE/DX = 0.0 ! ! D13 D(1,2,14,13) 0.0105 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) -180.0148 -DE/DX = 0.0 ! ! D15 D(3,2,14,13) 180.0281 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) 0.0027 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.9945 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -0.02 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) -0.0109 -DE/DX = 0.0 ! ! D20 D(7,3,4,10) -180.0254 -DE/DX = 0.0 ! ! D21 D(2,3,7,6) -179.9866 -DE/DX = 0.0 ! ! D22 D(2,3,7,8) -0.0129 -DE/DX = 0.0 ! ! D23 D(4,3,7,6) 0.0188 -DE/DX = 0.0 ! ! D24 D(4,3,7,8) -180.0075 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0011 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 180.0105 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0139 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.9795 -DE/DX = 0.0 ! ! D29 D(5,6,7,3) -0.0204 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 180.0054 -DE/DX = 0.0 ! ! D31 D(9,6,7,3) -179.9775 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0483 -DE/DX = 0.0 ! ! D33 D(1,11,12,13) -0.0149 -DE/DX = 0.0 ! ! D34 D(1,11,12,17) 179.9939 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.9984 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) 0.0073 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.0191 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 180.014 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) 180.0102 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) 0.0051 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.9811 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.0189 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.0102 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.9898 -DE/DX = 0.0 ! ! D45 D(12,13,14,2) -0.0169 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 180.0082 -DE/DX = 0.0 ! ! D47 D(16,13,14,2) -180.0117 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) 0.0134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -665.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.581699 -0.581864 -0.582011 -0.581690 -0.580760 R1 1.410009 1.409613 1.408871 1.407883 1.406837 R2 1.387387 1.387715 1.388429 1.389344 1.390325 R3 1.085414 1.085538 1.085726 1.085819 1.085796 R4 1.467198 1.466933 1.466878 1.468247 1.471027 R5 1.407807 1.407764 1.407519 1.407309 1.406905 R6 1.372187 1.371799 1.370951 1.369867 1.368687 R7 1.445386 1.444983 1.444161 1.443478 1.442953 R8 1.356055 1.356376 1.356997 1.357778 1.358689 R9 1.079002 1.079113 1.079295 1.079449 1.079510 R10 1.365665 1.365687 1.365689 1.365421 1.364908 R11 1.356252 1.356521 1.357085 1.357664 1.358248 R12 1.079032 1.079043 1.079073 1.079112 1.079160 R13 1.080372 1.080534 1.080835 1.081016 1.081140 R14 1.395186 1.395086 1.394875 1.394406 1.393899 R15 1.083002 1.083003 1.083004 1.083015 1.083015 R16 1.393164 1.393402 1.393806 1.394160 1.394312 R17 1.465831 1.466110 1.466730 1.467682 1.468736 R18 1.389557 1.389519 1.389587 1.389685 1.389961 R19 1.083030 1.083023 1.083018 1.083018 1.083013 R20 1.084794 1.085031 1.085447 1.085689 1.085826 R21 1.232047 1.231997 1.231901 1.231728 1.231513 R22 1.232108 1.232049 1.231935 1.231738 1.231501 A1 121.384740 121.321100 121.206039 121.100587 121.032943 A2 119.933099 119.815670 119.603518 119.424340 119.317777 A3 118.682160 118.855299 119.178189 119.466069 119.645532 A4 121.255586 121.197239 121.051426 120.894904 120.816831 A5 117.935188 118.047488 118.262279 118.468221 118.614783 A6 120.809225 120.753393 120.686294 120.628183 120.532267 A7 127.396040 127.347388 127.185687 127.008324 126.928259 A8 127.744665 127.714980 127.727278 127.728672 127.631283 A9 104.859293 104.936806 105.082458 105.214223 105.306662 A10 111.148356 111.098807 111.012044 110.936345 110.888780 A11 133.545780 133.444128 133.266025 133.133608 133.076989 A12 115.305863 115.436482 115.684037 115.895927 116.012703 A13 106.873396 106.881219 106.890622 106.896369 106.893424 A14 110.466828 110.473188 110.484465 110.496665 110.502926 A15 115.714590 115.702276 115.686734 115.678132 115.694815 A16 133.818582 133.824040 133.827353 133.823119 133.800080 A17 106.652121 106.609519 106.528438 106.450362 106.395790 A18 127.493189 127.350549 127.113300 126.894556 126.760543 A19 125.854689 126.027820 126.328532 126.619651 126.810377 A20 118.947422 118.926843 118.879698 118.819752 118.762242 A21 121.561875 121.581999 121.620831 121.666090 121.696103 A22 119.490702 119.489784 119.495181 119.507563 119.534684 A23 121.402582 121.457180 121.558490 121.674752 121.766411 A24 119.277126 119.253927 119.212445 119.160880 119.119487 A25 119.320292 119.288846 119.228777 119.163808 119.113285 A26 118.942453 118.919529 118.885234 118.840683 118.799221 A27 119.518233 119.513772 119.507786 119.502468 119.515140 A28 121.539314 121.565962 121.605488 121.655709 121.684722 A29 121.387615 121.327137 121.204510 121.086086 121.006152 A30 119.860819 119.771559 119.620041 119.495959 119.409541 A31 118.751562 118.897192 119.166167 119.407537 119.574777 A32 117.758009 117.751541 117.742477 117.728651 117.719714 A33 117.721929 117.724246 117.731314 117.729409 117.724366 A34 124.520062 124.524207 124.526195 124.541929 124.555909 D1 179.980040 -179.328414 -179.310864 -179.843217 179.489527 D2 -0.007104 0.176498 0.694061 1.222640 1.664027 D3 -0.012507 1.707877 1.973104 1.254301 0.196398 D4 -179.999651 -178.787210 -178.021971 -177.679843 -177.629102 D5 0.003615 -0.269546 -0.624370 -0.907026 -1.089574 D6 -179.994506 -179.840894 -179.866876 -179.967943 179.875741 D7 179.996252 178.703880 178.097020 177.995005 178.201265 D8 -0.001868 -0.867468 -1.145486 -1.065911 -0.833420 D9 -0.000027 12.000001 23.999948 36.000049 48.000035 D10 180.018263 -167.618720 -156.896581 -146.922502 -136.833697 D11 179.986749 -167.491556 -156.005096 -145.088837 -134.216182 D12 0.005039 12.889723 23.098376 31.988612 40.950086 D13 0.006260 0.077148 -0.275916 -0.765050 -1.216863 D14 -180.018195 -179.176905 -179.158251 -179.583853 179.910946 D15 -179.980944 179.584358 179.728990 -179.702143 -179.048763 D16 -0.005399 0.330304 0.846655 1.479054 2.079047 D17 -180.011703 -179.761413 179.439872 178.187134 177.005352 D18 0.005914 2.011857 1.839207 0.458793 -1.192262 D19 -0.026667 -0.073576 0.174254 0.582246 0.972710 D20 -180.009050 -178.300307 -177.426412 -177.146094 -177.224903 D21 180.008363 179.621972 -179.642819 -178.358266 -177.116238 D22 -0.006146 0.835794 2.251863 3.702807 4.877082 D23 0.023397 -0.064322 -0.382539 -0.776500 -1.120888 D24 180.008888 -178.850500 -178.487856 -178.715427 -179.127568 D25 0.019709 0.182544 0.100057 -0.164520 -0.449991 D26 -179.994416 178.756949 178.161561 177.992837 178.085160 D27 -0.003711 -0.225110 -0.358823 -0.362039 -0.310372 D28 -180.006793 179.554736 179.264714 179.186267 179.227483 D29 -0.012472 0.179524 0.462317 0.711539 0.895203 D30 -179.998269 178.986407 178.586901 178.657842 178.900587 D31 -180.008624 -179.545519 -179.067420 -178.724222 -178.527806 D32 0.005579 -0.738636 -0.942836 -0.777918 -0.522423 D33 0.000934 0.112520 0.131639 0.119472 0.044779 D34 -179.998953 -179.807663 -179.671568 -179.605846 -179.623412 D35 179.999094 179.693004 179.390559 179.201074 179.100780 D36 -0.000793 -0.227179 -0.412647 -0.524244 -0.567411 D37 -0.001752 0.133318 0.274059 0.324717 0.389163 D38 -180.000330 179.825974 179.836852 179.942858 -179.953166 D39 -180.001864 -179.946526 -179.922766 -179.949973 -179.942627 D40 -0.000443 -0.253870 -0.359972 -0.331832 -0.284956 D41 179.998481 179.833380 179.709672 179.643351 179.579585 D42 -0.004054 -0.193958 -0.330808 -0.392743 -0.457218 D43 -0.001409 -0.088555 -0.098173 -0.088947 -0.097515 D44 179.996056 179.884108 179.861347 179.874959 179.865683 D45 -0.001961 -0.228578 -0.196233 0.009688 0.213233 D46 180.022230 179.031846 178.691079 178.829520 179.083582 D47 179.996588 -179.914669 -179.749471 -179.599877 -179.436684 D48 0.020779 -0.654245 -0.862160 -0.780045 -0.566335 6 7 8 9 10 Eigenvalues -- -0.579374 -0.577921 -0.576931 -0.576912 -0.577900 R1 1.405708 1.404735 1.404313 1.404680 1.405648 R2 1.391255 1.391899 1.392089 1.391657 1.390885 R3 1.085705 1.085640 1.085634 1.085682 1.085772 R4 1.475168 1.479854 1.483254 1.483443 1.479895 R5 1.406343 1.405591 1.404697 1.404278 1.404626 R6 1.367318 1.365973 1.364901 1.365013 1.366024 R7 1.442722 1.442409 1.442365 1.442107 1.442378 R8 1.359615 1.360620 1.361317 1.361368 1.360501 R9 1.079510 1.079458 1.079439 1.079405 1.079451 R10 1.364323 1.363473 1.363082 1.362845 1.363569 R11 1.358730 1.359250 1.359469 1.359602 1.359249 R12 1.079203 1.079253 1.079295 1.079291 1.079253 R13 1.081169 1.081136 1.081085 1.081091 1.081147 R14 1.393396 1.393091 1.393087 1.393530 1.394076 R15 1.083018 1.083013 1.083005 1.083003 1.083006 R16 1.394273 1.393978 1.393469 1.393131 1.392969 R17 1.469765 1.470744 1.471590 1.471410 1.470821 R18 1.390361 1.390972 1.391651 1.392065 1.391988 R19 1.083006 1.083010 1.083005 1.083007 1.083008 R20 1.085840 1.085781 1.085694 1.085625 1.085639 R21 1.231307 1.231087 1.230889 1.230929 1.231037 R22 1.231261 1.231053 1.230866 1.230942 1.231070 A1 120.989976 120.965940 120.946375 120.924696 120.930966 A2 119.273904 119.269616 119.296252 119.325481 119.342263 A3 119.735289 119.764421 119.757313 119.749691 119.726432 A4 120.810821 120.789549 120.654881 120.468023 120.389793 A5 118.727458 118.807423 118.862907 118.877469 118.818970 A6 120.396567 120.341517 120.463560 120.650821 120.741934 A7 127.049319 127.177779 127.270791 127.088941 126.895332 A8 127.388187 127.238100 127.213865 127.394929 127.509828 A9 105.370813 105.435407 105.487725 105.490266 105.431073 A10 110.864061 110.840652 110.811373 110.814056 110.837314 A11 133.072654 133.104403 133.142414 133.129048 133.075066 A12 116.053252 116.051534 116.045836 116.056503 116.083731 A13 106.890153 106.883295 106.901301 106.887168 106.897111 A14 110.499113 110.507289 110.489402 110.507916 110.488393 A15 115.705160 115.738645 115.758037 115.759703 115.729914 A16 133.794296 133.753362 133.752411 133.732173 133.780997 A17 106.360023 106.321992 106.308231 106.298820 106.335102 A18 126.662577 126.656892 126.650683 126.675603 126.678444 A19 126.952479 127.008434 127.039297 127.024217 126.974810 A20 118.705643 118.665116 118.638132 118.654633 118.698860 A21 121.729494 121.745696 121.760555 121.767172 121.738897 A22 119.559373 119.586586 119.601101 119.577568 119.559364 A23 121.850056 121.911813 121.962361 121.963344 121.915985 A24 119.081304 119.051547 119.021532 119.017547 119.029794 A25 119.067841 119.036240 119.016077 119.019019 119.053964 A26 118.749738 118.700964 118.653722 118.637606 118.665894 A27 119.529644 119.562136 119.585555 119.590249 119.598900 A28 121.720187 121.736701 121.760632 121.772144 121.735010 A29 120.956384 120.934838 120.933750 120.941514 120.963323 A30 119.361189 119.341205 119.326926 119.290476 119.271312 A31 119.676056 119.720540 119.738598 119.767942 119.763421 A32 117.707278 117.693873 117.685962 117.691908 117.707059 A33 117.708199 117.703801 117.683791 117.689862 117.688850 A34 124.584519 124.602325 124.630247 124.618230 124.604091 D1 178.840177 178.588543 179.071573 -179.632343 -178.413446 D2 1.764126 1.431159 0.635305 -0.326318 -0.948095 D3 -0.827366 -1.356893 -1.017788 0.235107 1.374275 D4 -177.903418 -178.514277 -179.454056 179.541132 178.839627 D5 -1.080798 -0.828926 -0.367487 0.187581 0.594268 D6 179.775651 179.760538 179.800527 179.897982 179.974065 D7 178.585227 179.116243 179.722282 -179.679312 -179.192646 D8 -0.558324 -0.294293 -0.109704 0.031090 0.187151 D9 60.000031 72.000022 84.000091 96.000137 108.000132 D10 -125.780243 -113.089581 -98.193747 -81.876897 -66.659006 D11 -122.972681 -110.886156 -97.588729 -83.293493 -69.416029 D12 51.247046 64.024241 80.217434 98.829473 115.924832 D13 -1.392415 -1.197092 -0.543108 0.244739 0.697209 D14 179.528856 179.477319 179.767735 -179.850644 -179.811301 D15 -178.480955 -178.367585 -178.982458 179.549455 178.153338 D16 2.440316 2.306826 1.328386 -0.545928 -2.355173 D17 176.393195 176.797299 178.607735 -178.651301 -176.590907 D18 -2.376699 -2.485329 -1.153869 1.105167 2.643365 D19 1.153623 0.999131 0.420564 -0.401376 -0.983917 D20 -177.616271 -178.283497 -179.341040 179.355092 178.250355 D21 -176.473352 -176.850687 -178.626012 178.656844 176.609966 D22 5.248481 4.377009 1.835005 -1.745198 -4.566910 D23 -1.255263 -1.055885 -0.437472 0.414042 1.038960 D24 -179.533430 -179.828189 -179.976454 180.011999 179.862084 D25 -0.607375 -0.557002 -0.241556 0.233866 0.549568 D26 178.392438 178.860010 179.564835 -179.568292 -178.827678 D27 -0.244153 -0.159186 -0.055067 0.046894 0.155034 D28 179.381301 179.577864 179.823506 -179.810400 -179.583887 D29 0.937712 0.759520 0.307651 -0.287997 -0.746350 D30 179.209346 179.526169 179.844284 -179.884117 -179.564905 D31 -178.594751 -178.912564 -179.540949 179.534134 178.927893 D32 -0.323117 -0.145915 -0.004316 -0.061986 0.109338 D33 0.000241 -0.028984 -0.001607 0.037766 0.022855 D34 -179.671396 -179.796563 -179.938180 179.927226 179.836817 D35 179.162801 179.394581 179.834095 -179.679127 -179.370769 D36 -0.508835 -0.372998 -0.102477 0.210333 0.443194 D37 0.360196 0.255776 0.090975 -0.116946 -0.266580 D38 -179.874244 -179.903763 179.983440 179.870276 179.891225 D39 -179.968125 -179.976611 -179.972450 179.993596 179.919501 D40 -0.202565 -0.136149 -0.079985 -0.019182 0.077306 D41 179.607383 179.694205 179.874439 -179.871093 -179.688481 D42 -0.413561 -0.317639 -0.122648 0.135464 0.310267 D43 -0.073501 -0.080140 -0.064026 0.021662 0.130874 D44 179.905556 179.908016 179.938887 -179.971781 -179.870378 D45 0.352665 0.370502 0.186908 -0.027733 -0.102513 D46 179.428522 179.693557 179.874797 -179.931899 -179.591524 D47 -179.407528 -179.466330 -179.703108 179.985336 179.736154 D48 -0.331670 -0.143275 -0.015219 0.081171 0.247144 11 12 13 14 15 Eigenvalues -- -0.579379 -0.580771 -0.581694 -0.582009 -0.581862 R1 1.406486 1.407049 1.407528 1.407545 1.407740 R2 1.390270 1.389861 1.389551 1.389599 1.389548 R3 1.085841 1.085816 1.085691 1.085429 1.085039 R4 1.475254 1.470989 1.468085 1.466879 1.466912 R5 1.405597 1.406696 1.407713 1.408880 1.409634 R6 1.367385 1.368709 1.369958 1.370949 1.371806 R7 1.442649 1.442932 1.443373 1.444207 1.444992 R8 1.359506 1.358614 1.357719 1.357064 1.356346 R9 1.079490 1.079475 1.079414 1.079289 1.079113 R10 1.364368 1.365007 1.365528 1.365577 1.365732 R11 1.358753 1.358241 1.357677 1.357082 1.356502 R12 1.079196 1.079156 1.079109 1.079080 1.079042 R13 1.081186 1.081174 1.081070 1.080816 1.080531 R14 1.394381 1.394409 1.394317 1.393793 1.393401 R15 1.083014 1.083017 1.083019 1.083019 1.083025 R16 1.393316 1.393803 1.394210 1.394863 1.395098 R17 1.469793 1.468735 1.467875 1.466748 1.466135 R18 1.391286 1.390372 1.389440 1.388424 1.387714 R19 1.083028 1.083015 1.083024 1.083010 1.082998 R20 1.085712 1.085818 1.085853 1.085732 1.085530 R21 1.231265 1.231499 1.231685 1.231922 1.232050 R22 1.231295 1.231526 1.231710 1.231893 1.231995 A1 120.955089 121.005924 121.087646 121.204637 121.326299 A2 119.359722 119.407792 119.472116 119.623004 119.770157 A3 119.683901 119.582595 119.433300 119.162848 118.898056 A4 120.435400 120.525600 120.605805 120.685770 120.756932 A5 118.740445 118.625796 118.468610 118.264544 118.046778 A6 120.753923 120.803927 120.913389 121.049558 121.195059 A7 126.756434 126.825866 126.970476 127.190836 127.348539 A8 127.659283 127.725167 127.765784 127.720003 127.715660 A9 105.371633 105.304672 105.212245 105.085015 104.935224 A10 110.859902 110.889035 110.938043 111.006432 111.100568 A11 133.047835 133.056247 133.116432 133.273587 133.446243 A12 116.079602 116.029323 115.907406 115.680708 115.433637 A13 106.899354 106.899201 106.895821 106.893493 106.880820 A14 110.489170 110.492432 110.491086 110.489004 110.471724 A15 115.700014 115.680742 115.666994 115.694205 115.700746 A16 133.809276 133.824812 133.839813 133.815112 133.826903 A17 106.365494 106.403776 106.457463 106.524138 106.611107 A18 126.671335 126.772875 126.903936 127.107827 127.353787 A19 126.941143 126.792626 126.604828 126.338509 126.022109 A20 118.746060 118.795438 118.836027 118.881679 118.919508 A21 121.716456 121.690820 121.672164 121.603719 121.569143 A22 119.533430 119.509806 119.489164 119.513094 119.510968 A23 121.850666 121.768177 121.678545 121.562268 121.458820 A24 119.066791 119.111027 119.162492 119.228201 119.285154 A25 119.082396 119.120791 119.158890 119.209312 119.255852 A26 118.715337 118.769363 118.822160 118.881069 118.923569 A27 119.551431 119.541045 119.527861 119.494937 119.491711 A28 121.732148 121.686982 121.645987 121.619849 121.582775 A29 120.985739 121.031653 121.104662 121.202551 121.322841 A30 119.257495 119.313825 119.427771 119.603565 119.825329 A31 119.751140 119.644560 119.454166 119.180848 118.845492 A32 117.711615 117.720878 117.720795 117.724605 117.725168 A33 117.704173 117.717106 117.729111 117.742062 117.748534 A34 124.584210 124.562010 124.550083 124.533322 124.526293 D1 -177.971249 -178.244982 -178.917349 -179.645944 179.917959 D2 -0.995696 -0.656466 -0.176199 0.225319 0.316844 D3 1.614526 1.053302 0.118951 -0.777363 -0.943754 D4 178.590079 178.641819 178.860101 179.093900 179.455131 D5 0.701362 0.617275 0.425034 0.205911 0.044797 D6 179.965156 179.891717 179.830166 179.756848 179.819205 D7 -178.883084 -178.679797 -178.611635 -178.667778 -179.100829 D8 0.380710 0.594644 0.793497 0.883159 0.673578 D9 119.999891 132.000002 143.999919 155.999883 167.999910 D10 -53.912371 -42.980280 -32.997302 -23.146934 -12.318810 D11 -56.914241 -45.535580 -34.710216 -23.867766 -12.411638 D12 129.173497 139.484138 148.292563 156.985417 167.269642 D13 0.630133 0.212754 -0.284804 -0.633291 -0.564428 D14 179.765017 179.060376 178.376152 178.042409 178.509084 D15 177.595719 177.794310 178.452316 179.237483 179.836292 D16 -3.269398 -3.358068 -2.886728 -2.086818 -1.090195 D17 -176.101112 -176.778486 -178.067327 -179.459817 179.790089 D18 2.517491 1.264384 -0.467960 -1.902569 -1.938222 D19 -1.096246 -0.893111 -0.526912 -0.158771 0.051029 D20 177.522357 177.149759 177.072455 177.398477 178.322718 D21 176.145182 176.886821 178.240512 179.666098 -179.638844 D22 -5.473901 -5.028528 -3.772121 -2.221857 -0.896353 D23 1.200595 1.050984 0.726325 0.370014 0.098929 D24 179.581513 179.135635 178.713692 178.482059 178.841419 D25 0.569474 0.391491 0.125358 -0.112556 -0.180627 D26 -178.306625 -178.017147 -177.926667 -178.139290 -178.791252 D27 0.244815 0.321271 0.367003 0.362805 0.246667 D28 -179.366789 -179.234667 -179.178828 -179.231653 -179.505559 D29 -0.903858 -0.858057 -0.683103 -0.456889 -0.214647 D30 -179.279059 -178.942213 -178.678305 -178.587757 -178.978731 D31 178.611174 178.587234 178.749353 179.036660 179.475882 D32 0.235973 0.503077 0.754151 0.905791 0.711799 D33 -0.031129 -0.133994 -0.225046 -0.250842 -0.178475 D34 179.827483 179.840379 179.874075 179.920585 179.974250 D35 -179.311346 -179.424590 -179.643425 -179.811352 -179.957614 D36 0.547267 0.549782 0.455696 0.360075 0.195111 D37 -0.324076 -0.297080 -0.222578 -0.145009 -0.061489 D38 -179.952042 -179.719399 -179.507858 -179.416459 -179.562170 D39 179.817333 179.728550 179.678304 179.683596 179.785830 D40 0.189366 0.306231 0.393025 0.412147 0.285149 D41 -179.670085 -179.701913 -179.748288 -179.840971 -179.918849 D42 0.318183 0.272123 0.215808 0.122974 0.057784 D43 0.192490 0.273146 0.348306 0.326376 0.230474 D44 -179.819242 -179.752817 -179.687598 -179.709679 -179.792892 D45 0.015384 0.253018 0.479398 0.594762 0.441185 D46 -179.115271 -178.590836 -178.181209 -178.086430 -178.641190 D47 179.634865 179.662389 179.748885 179.850081 179.930997 D48 0.504211 0.818534 1.088277 1.168888 0.848622 16 17 18 19 20 Eigenvalues -- -0.581699 -0.581861 -0.582010 -0.581694 -0.580771 R1 1.407803 1.407720 1.407597 1.407342 1.406937 R2 1.389583 1.389577 1.389582 1.389675 1.389909 R3 1.084781 1.085027 1.085444 1.085700 1.085846 R4 1.467207 1.466901 1.466867 1.468113 1.470900 R5 1.410017 1.409679 1.408858 1.407855 1.406812 R6 1.372182 1.371858 1.370968 1.369897 1.368688 R7 1.445390 1.444988 1.444162 1.443477 1.442975 R8 1.356086 1.356289 1.357108 1.357798 1.358598 R9 1.079000 1.079124 1.079277 1.079417 1.079478 R10 1.365633 1.365778 1.365545 1.365389 1.365014 R11 1.356253 1.356508 1.357099 1.357657 1.358218 R12 1.079034 1.079041 1.079087 1.079119 1.079159 R13 1.080369 1.080545 1.080812 1.081051 1.081178 R14 1.393159 1.393408 1.393853 1.394153 1.394357 R15 1.083030 1.083035 1.083026 1.083024 1.083013 R16 1.395186 1.395126 1.394823 1.394402 1.393874 R17 1.465770 1.466126 1.466760 1.467666 1.468670 R18 1.387391 1.387684 1.388443 1.389345 1.390330 R19 1.082999 1.083009 1.083011 1.083014 1.083020 R20 1.085416 1.085530 1.085746 1.085837 1.085829 R21 1.232113 1.232063 1.231910 1.231736 1.231518 R22 1.232048 1.231990 1.231891 1.231741 1.231529 A1 121.386019 121.320135 121.199706 121.090699 121.006161 A2 119.867735 119.776049 119.630052 119.496625 119.415021 A3 118.746245 118.898427 119.161297 119.405627 119.575144 A4 120.809763 120.759095 120.688601 120.604063 120.524147 A5 117.933958 118.052395 118.260194 118.467195 118.623986 A6 121.256278 121.187261 121.051046 120.916347 120.806849 A7 127.396688 127.326834 127.181524 126.982763 126.826906 A8 127.742129 127.737749 127.729004 127.754917 127.724524 A9 104.861181 104.934824 105.085247 105.211726 105.304437 A10 111.145292 111.100284 111.005271 110.935423 110.890405 A11 133.548921 133.447736 133.277654 133.139214 133.054110 A12 115.305787 115.432413 115.679742 115.888830 116.030266 A13 106.875054 106.882636 106.892614 106.898300 106.898046 A14 110.467445 110.469943 110.489729 110.495396 110.494524 A15 115.715755 115.698518 115.689422 115.678318 115.686056 A16 133.816799 133.830861 133.819222 133.824271 133.817418 A17 106.651027 106.611756 106.525320 106.453686 106.401532 A18 127.492519 127.362483 127.101669 126.901393 126.775418 A19 125.856454 126.012665 126.344578 126.611579 126.791997 A20 118.945183 118.922252 118.888901 118.839324 118.798110 A21 121.529639 121.567910 121.598507 121.656759 121.683655 A22 119.525178 119.509430 119.511142 119.501239 119.514362 A23 121.400875 121.459191 121.559678 121.673031 121.767960 A24 119.316378 119.284851 119.231306 119.167119 119.113992 A25 119.282747 119.255776 119.208801 119.159780 119.118042 A26 118.946863 118.922782 118.875780 118.823754 118.765449 A27 119.495429 119.484783 119.505912 119.508178 119.530216 A28 121.557708 121.590532 121.614236 121.663963 121.701606 A29 121.387101 121.320975 121.212677 121.103592 121.034491 A30 119.933343 119.829085 119.598949 119.425020 119.306663 A31 118.679556 118.843624 119.175620 119.458442 119.648850 A32 117.725389 117.729878 117.729387 117.720493 117.718606 A33 117.750955 117.746820 117.738414 117.732703 117.718676 A34 124.523656 124.523297 124.532189 124.546795 124.562712 D1 -179.993090 -179.927724 179.657685 178.911146 178.250935 D2 -0.001526 -0.329541 -0.199032 0.180218 0.671518 D3 0.011018 0.926184 0.754894 -0.117254 -1.048753 D4 -179.997418 -179.475634 -179.101823 -178.848181 -178.628170 D5 -0.002308 -0.043554 -0.218085 -0.424515 -0.629205 D6 179.999554 -179.809999 -179.777768 -179.825911 -179.909535 D7 179.993628 179.109859 178.689753 178.604756 178.669375 D8 -0.004509 -0.656586 -0.869931 -0.796640 -0.610955 D9 179.999963 -167.999822 -155.999946 -143.999818 -131.999875 D10 0.012059 12.323409 23.138662 33.023775 42.983207 D11 0.008682 12.414695 23.852741 34.699786 45.526290 D12 -179.979222 -167.262073 -157.008651 -148.276621 -139.490627 D13 0.004288 0.575602 0.605448 0.286428 -0.215514 D14 -179.996268 -178.499512 -178.084560 -178.397542 -179.061279 D15 179.995813 -179.828022 -179.250726 -178.440375 -177.787835 D16 -0.004744 1.096864 2.059266 2.875655 3.366400 D17 -179.993436 -179.794040 179.452774 178.101426 176.791548 D18 0.006956 1.935048 1.834503 0.452210 -1.258146 D19 -0.003332 -0.058594 0.158367 0.539769 0.903911 D20 -180.002940 -178.329507 -177.459903 -177.109448 -177.145784 D21 179.993799 179.641785 -179.651626 -178.272783 -176.897184 D22 -0.009619 0.904238 2.200923 3.726830 5.028476 D23 0.003741 -0.092199 -0.362404 -0.736366 -1.058965 D24 -179.999677 -178.829746 -178.509854 -178.736754 -179.133305 D25 0.001650 0.186119 0.105634 -0.136087 -0.400931 D26 180.001336 178.796169 178.181796 177.957391 178.013188 D27 0.000898 -0.247562 -0.350751 -0.363168 -0.317308 D28 180.000198 179.494744 179.250171 179.192668 179.239918 D29 -0.002914 0.210949 0.444670 0.687033 0.860607 D30 180.000431 178.970467 178.610299 178.694964 178.934530 D31 -180.002041 -179.467163 -179.056896 -178.758124 -178.586386 D32 0.001305 -0.707645 -0.891267 -0.750193 -0.512463 D33 0.003574 0.190815 0.249769 0.214057 0.130297 D34 -179.997574 -179.965761 -179.920557 -179.883303 -179.842330 D35 180.001749 179.962159 179.818823 179.628616 179.426565 D36 0.000601 -0.194416 -0.351504 -0.468744 -0.546062 D37 -0.000898 0.047673 0.144507 0.239051 0.312706 D38 179.996687 179.553911 179.422435 179.514362 179.722035 D39 180.000249 -179.795796 -179.685204 -179.663596 -179.714668 D40 -0.002165 -0.289558 -0.407276 -0.388284 -0.305340 D41 179.996067 179.932536 179.855463 179.769800 179.694359 D42 -0.003731 -0.042341 -0.109945 -0.196180 -0.278378 D43 -0.005056 -0.220552 -0.310814 -0.325085 -0.279002 D44 179.995146 179.804571 179.723778 179.708936 179.748261 D45 -0.003118 -0.439402 -0.579476 -0.491018 -0.265235 D46 179.997432 178.644610 178.115973 178.192519 178.576627 D47 -180.000651 -179.934816 -179.841540 -179.750028 -179.661165 D48 -0.000101 -0.850804 -1.146092 -1.066491 -0.819303 21 22 23 24 25 Eigenvalues -- -0.579381 -0.577901 -0.576914 -0.576933 -0.577921 R1 1.406416 1.405607 1.404697 1.404188 1.404778 R2 1.390300 1.390904 1.391648 1.392114 1.391876 R3 1.085840 1.085782 1.085688 1.085628 1.085628 R4 1.475117 1.479876 1.483408 1.483390 1.479804 R5 1.405647 1.404682 1.404265 1.404764 1.405545 R6 1.367385 1.366031 1.364983 1.364952 1.365922 R7 1.442659 1.442389 1.442198 1.442078 1.442525 R8 1.359517 1.360500 1.361286 1.361298 1.360663 R9 1.079486 1.079453 1.079418 1.079422 1.079455 R10 1.364307 1.363533 1.362990 1.362845 1.363552 R11 1.358761 1.359239 1.359537 1.359628 1.359163 R12 1.079206 1.079252 1.079286 1.079282 1.079259 R13 1.081189 1.081145 1.081089 1.081086 1.081133 R14 1.394342 1.394047 1.393526 1.393040 1.393107 R15 1.083014 1.083008 1.083004 1.082997 1.083021 R16 1.393338 1.393011 1.393097 1.393463 1.394017 R17 1.469704 1.470765 1.471450 1.471815 1.470605 R18 1.391289 1.391960 1.392087 1.391673 1.390952 R19 1.083018 1.083012 1.083006 1.082995 1.083002 R20 1.085727 1.085640 1.085629 1.085690 1.085781 R21 1.231288 1.231053 1.230905 1.230842 1.231108 R22 1.231320 1.231085 1.230919 1.230823 1.231082 A1 120.956694 120.933291 120.929427 120.933866 120.965083 A2 119.365579 119.340684 119.327006 119.291867 119.271310 A3 119.676455 119.725697 119.743443 119.774194 119.763586 A4 120.444538 120.396417 120.472820 120.663063 120.793710 A5 118.734188 118.816958 118.871168 118.878330 118.807739 A6 120.751339 120.737887 120.652424 120.439410 120.335894 A7 126.771231 126.890179 127.105940 127.224320 127.196262 A8 127.646016 127.517332 127.382526 127.255381 127.219843 A9 105.369331 105.430354 105.485487 105.493880 105.434213 A10 110.861192 110.837753 110.818920 110.810126 110.840500 A11 133.043516 133.078427 133.122422 133.146076 133.105507 A12 116.082677 116.079840 116.058289 116.043355 116.050707 A13 106.898890 106.896294 106.888961 106.895270 106.883892 A14 110.490921 110.491121 110.500775 110.499478 110.505507 A15 115.704428 115.732310 115.753104 115.756050 115.730916 A16 133.803121 133.775837 133.746007 133.744298 133.762909 A17 106.365188 106.333674 106.304094 106.299305 106.324361 A18 126.690537 126.664558 126.665544 126.686599 126.624207 A19 126.921612 126.990133 127.028787 127.012483 127.038871 A20 118.751437 118.698534 118.654890 118.637929 118.668266 A21 121.713238 121.739336 121.758990 121.766355 121.744122 A22 119.531225 119.559295 119.585510 119.595477 119.584977 A23 121.845901 121.915797 121.959773 121.977420 121.905471 A24 119.070342 119.034251 119.017448 119.012456 119.053719 A25 119.083618 119.049712 119.022692 119.010076 119.040393 A26 118.713692 118.665499 118.640915 118.639374 118.705181 A27 119.561537 119.586721 119.597446 119.589060 119.564969 A28 121.723669 121.747583 121.761639 121.771471 121.729614 A29 120.991457 120.963939 120.943093 120.930089 120.934450 A30 119.261141 119.265131 119.297996 119.305380 119.352559 A31 119.741801 119.768969 119.758853 119.763757 119.709728 A32 117.714091 117.703885 117.691766 117.687165 117.696214 A33 117.703732 117.690977 117.686975 117.685081 117.703407 A34 124.582176 124.605137 124.621259 124.627754 124.600378 D1 177.974157 178.425581 179.641389 -179.074306 -178.560292 D2 0.992309 0.945746 0.325995 -0.661137 -1.429419 D3 -1.614194 -1.365644 -0.230241 1.024174 1.385662 D4 -178.596043 -178.845479 -179.545635 179.437342 178.516535 D5 -0.706038 -0.588512 -0.190894 0.375305 0.836903 D6 -179.965727 -179.973028 -179.905413 -179.803151 -179.756407 D7 178.881047 179.201916 179.680206 -179.723645 -179.108787 D8 -0.378642 -0.182600 -0.034313 0.097899 0.297903 D9 -119.999976 -108.000066 -95.999913 -83.999834 -71.999860 D10 53.901158 66.685658 81.869539 98.145699 113.106314 D11 56.920478 69.430918 83.303200 97.611817 110.913060 D12 -129.178389 -115.883358 -98.827348 -80.242649 -63.980766 D13 -0.619747 -0.699573 -0.239844 0.565018 1.180780 D14 -179.756562 179.811078 179.847892 -179.755654 -179.478206 D15 -177.592014 -178.170516 -179.553970 178.981839 178.325171 D16 3.271171 2.340136 0.533766 -1.338833 -2.333815 D17 176.091790 176.602261 178.641575 -178.645065 -176.792004 D18 -2.529399 -2.623032 -1.122705 1.096411 2.503818 D19 1.096885 0.972969 0.398150 -0.417061 -1.008503 D20 -177.524303 -178.252324 -179.366129 179.324415 178.287319 D21 -176.138362 -176.622844 -178.650735 178.661999 176.844616 D22 5.504270 4.553337 1.781914 -1.775859 -4.376682 D23 -1.201970 -1.030093 -0.413770 0.434726 1.062435 D24 -179.559339 -179.853913 -179.981122 179.996868 179.841138 D25 -0.569128 -0.540745 -0.228966 0.238516 0.565707 D26 178.308966 178.829255 179.579515 -179.551545 -178.862042 D27 -0.246127 -0.157855 -0.051610 0.056223 0.154961 D28 179.366675 179.574223 179.842928 -179.813401 -179.589084 D29 0.905558 0.742558 0.290740 -0.306688 -0.760953 D30 179.257961 179.561361 179.856030 -179.866959 -179.533017 D31 -178.611038 -178.923181 -179.577774 179.530772 178.919783 D32 -0.258635 -0.104378 -0.012484 -0.029499 0.147719 D33 0.037080 -0.027534 -0.035232 0.016486 0.025377 D34 -179.825568 -179.847462 -179.927232 179.936109 179.788266 D35 179.313274 179.370706 179.685639 -179.809025 -179.394425 D36 -0.549374 -0.449222 -0.206361 0.110598 0.368463 D37 0.324933 0.266663 0.118839 -0.109706 -0.266336 D38 179.949750 -179.892084 -179.872419 -179.999378 179.907311 D39 -179.812437 -179.913435 -179.989167 179.970669 179.970745 D40 -0.187619 -0.072183 0.019575 0.080997 0.144392 D41 179.658846 179.705052 179.872709 -179.861851 -179.685864 D42 -0.328312 -0.295224 -0.135252 0.136971 0.325732 D43 -0.207643 -0.120103 -0.022503 0.060188 0.083902 D44 179.805199 179.879622 179.969536 -179.940991 -179.904503 D45 -0.024529 0.105992 0.022100 -0.186941 -0.349939 D46 179.108179 179.592792 179.933964 -179.864812 -179.688622 D47 -179.640863 -179.731670 -179.986840 179.700209 179.472483 D48 -0.508156 -0.244870 -0.074976 0.022338 0.133800 26 27 28 29 30 Eigenvalues -- -0.579375 -0.580759 -0.581688 -0.582011 -0.581863 R1 1.405714 1.406822 1.407853 1.408841 1.409652 R2 1.391234 1.390342 1.389402 1.388436 1.387681 R3 1.085703 1.085805 1.085829 1.085730 1.085556 R4 1.475171 1.471017 1.468222 1.466908 1.466854 R5 1.406369 1.406891 1.407305 1.407561 1.407746 R6 1.367390 1.368681 1.369870 1.370944 1.371822 R7 1.442597 1.442981 1.443463 1.444185 1.444950 R8 1.359543 1.358686 1.357897 1.357038 1.356422 R9 1.079504 1.079512 1.079449 1.079295 1.079116 R10 1.364242 1.364987 1.365480 1.365616 1.365693 R11 1.358802 1.358223 1.357641 1.357086 1.356526 R12 1.079199 1.079157 1.079110 1.079077 1.079044 R13 1.081175 1.081146 1.081042 1.080818 1.080537 R14 1.393385 1.393896 1.394380 1.394834 1.395125 R15 1.083014 1.083022 1.083024 1.083009 1.083005 R16 1.394241 1.394327 1.394170 1.393816 1.393390 R17 1.469899 1.468673 1.467714 1.466805 1.466103 R18 1.390374 1.389960 1.389722 1.389584 1.389569 R19 1.083001 1.083013 1.083012 1.083018 1.083022 R20 1.085854 1.085826 1.085692 1.085439 1.085032 R21 1.231273 1.231521 1.231702 1.231886 1.231994 R22 1.231241 1.231513 1.231729 1.231915 1.232055 A1 120.988644 121.030730 121.103726 121.205909 121.322385 A2 119.271678 119.319116 119.426387 119.603813 119.815109 A3 119.738840 119.646338 119.460869 119.177651 118.854413 A4 120.819372 120.815549 120.897527 121.048437 121.198316 A5 118.725492 118.617990 118.466574 118.264647 118.049830 A6 120.389639 120.529701 120.627294 120.686916 120.749842 A7 127.012528 126.940451 126.989866 127.182462 127.324276 A8 127.426392 127.621146 127.742846 127.728983 127.733461 A9 105.370898 105.305770 105.217842 105.084088 104.941499 A10 110.862091 110.892367 110.934546 111.009033 111.092513 A11 133.068113 133.073949 133.143848 133.271007 133.456733 A12 116.059359 116.012240 115.887130 115.681470 115.429691 A13 106.893495 106.889302 106.890755 106.891867 106.883809 A14 110.497340 110.504216 110.500468 110.487622 110.472310 A15 115.715246 115.684788 115.673784 115.690435 115.698471 A16 133.785762 133.808910 133.823485 133.820341 133.828590 A17 106.360304 106.395940 106.450347 106.525471 106.609274 A18 126.687330 126.746765 126.885431 127.109714 127.345284 A19 126.927821 126.824316 126.628891 126.335691 126.032316 A20 118.706576 118.763236 118.818958 118.876670 118.924651 A21 121.729274 121.696682 121.664425 121.622630 121.583539 A22 119.558664 119.533033 119.510103 119.496478 119.490383 A23 121.854382 121.765399 121.671992 121.565090 121.458071 A24 119.076624 119.120183 119.160377 119.208769 119.255805 A25 119.068191 119.113614 119.167060 119.225891 119.286074 A26 118.744044 118.799965 118.844044 118.881320 118.921362 A27 119.535959 119.516636 119.510421 119.504744 119.515054 A28 121.719533 121.682540 121.644154 121.612537 121.562869 A29 120.960099 121.004541 121.084614 121.202778 121.322992 A30 119.347910 119.416011 119.505838 119.620561 119.771705 A31 119.685486 119.569958 119.398746 119.167162 118.900765 A32 117.703402 117.716850 117.729832 117.741231 117.749819 A33 117.710947 117.720838 117.723890 117.726040 117.725041 A34 124.585645 124.562302 124.546264 124.532718 124.525135 D1 -178.831706 -179.465708 179.830336 179.308682 179.299653 D2 -1.763557 -1.659461 -1.230236 -0.682644 -0.188049 D3 0.834387 -0.178862 -1.268064 -1.994693 -1.747153 D4 177.902536 177.627384 177.671363 178.013981 178.765145 D5 1.075314 1.086868 0.906070 0.612528 0.272309 D6 -179.780814 -179.883874 179.972690 179.861037 179.835429 D7 -178.589234 -178.197671 -177.995156 -178.089547 -178.690704 D8 0.554637 0.831587 1.071464 1.158962 0.872416 D9 -60.000105 -48.000040 -36.000125 -24.000073 -12.000152 D10 125.757596 136.812735 146.942154 156.885640 167.633160 D11 122.980486 134.235672 145.083370 155.991043 167.473761 D12 -51.261813 -40.951553 -31.974351 -23.123244 -12.892927 D13 1.393069 1.215940 0.764558 0.277987 -0.060882 D14 -179.537780 -179.909585 179.561680 179.147386 179.155511 D15 178.474208 179.028671 179.706958 -179.713372 -179.550986 D16 -2.456641 -2.096853 -1.495919 -0.843973 -0.334592 D17 -176.415137 -177.019294 -178.173213 -179.440771 179.776288 D18 2.330317 1.181828 -0.456939 -1.858993 -2.017741 D19 -1.154574 -0.969987 -0.584068 -0.166283 0.076436 D20 177.590880 177.231136 177.132206 177.415495 178.282408 D21 176.491125 177.133927 178.341939 179.643474 -179.618140 D22 -5.218215 -4.849704 -3.715999 -2.231667 -0.881697 D23 1.256698 1.120571 0.777125 0.374306 0.080061 D24 179.547358 179.136940 178.719187 178.499165 178.816503 D25 0.607392 0.445906 0.166843 -0.104720 -0.202813 D26 -178.372421 -178.092030 -177.981176 -178.151169 -178.760912 D27 0.245051 0.314257 0.360132 0.357903 0.255943 D28 -179.352524 -179.233585 -179.169107 -179.245995 -179.496073 D29 -0.939231 -0.897406 -0.710752 -0.456567 -0.208477 D30 -179.224512 -178.911766 -178.659687 -178.600235 -178.966315 D31 178.558546 178.537941 178.701165 179.048712 179.481776 D32 0.273265 0.523581 0.752229 0.905044 0.723939 D33 0.009359 -0.047727 -0.101408 -0.132897 -0.110734 D34 179.680133 179.623020 179.621320 179.683633 179.807944 D35 -179.153518 -179.098442 -179.188549 -179.397696 -179.683170 D36 0.517256 0.572305 0.534179 0.418834 0.235508 D37 -0.368666 -0.382701 -0.350599 -0.259695 -0.130537 D38 179.875064 179.948721 -179.930107 -179.836336 -179.827780 D39 179.960533 179.946532 179.926691 179.923806 179.950809 D40 0.204264 0.277954 0.347183 0.347165 0.253566 D41 -179.581569 -179.590838 -179.649207 -179.720345 -179.826323 D42 0.444094 0.444109 0.392277 0.316542 0.197441 D43 0.098490 0.088744 0.080550 0.100528 0.094142 D44 -179.875847 -179.876308 -179.877966 -179.862586 -179.882094 D45 -0.349473 -0.217643 0.007117 0.181562 0.216537 D46 -179.415514 -179.090407 -178.791275 -178.692866 -179.006523 D47 179.401234 179.443441 179.577268 179.748905 179.907328 D48 0.335193 0.570677 0.778876 0.874477 0.684268 31 Eigenvalues -- -0.581698 R1 1.410053 R2 1.387361 R3 1.085438 R4 1.467076 R5 1.407744 R6 1.372191 R7 1.445441 R8 1.355975 R9 1.079007 R10 1.365599 R11 1.356257 R12 1.079039 R13 1.080371 R14 1.395196 R15 1.083007 R16 1.393178 R17 1.465760 R18 1.389576 R19 1.083029 R20 1.084795 R21 1.232058 R22 1.232134 A1 121.383409 A2 119.931997 A3 118.684593 A4 121.275357 A5 117.943201 A6 120.781439 A7 127.382635 A8 127.756948 A9 104.860416 A10 111.147510 A11 133.531947 A12 115.320542 A13 106.876136 A14 110.470963 A15 115.720863 A16 133.808162 A17 106.644971 A18 127.483966 A19 125.871058 A20 118.943120 A21 121.566251 A22 119.490627 A23 121.405563 A24 119.282937 A25 119.311499 A26 118.944945 A27 119.516218 A28 121.538837 A29 121.379759 A30 119.863106 A31 118.757131 A32 117.749707 A33 117.727418 A34 124.522875 D1 -180.023844 D2 -0.006208 D3 -0.035771 D4 -180.018135 D5 0.008392 D6 -180.005215 D7 180.020174 D8 0.006567 D9 -0.000078 D10 -179.993530 D11 -180.018213 D12 -0.011665 D13 0.010523 D14 -180.014798 D15 180.028068 D16 0.002747 D17 179.994482 D18 -0.020016 D19 -0.010874 D20 -180.025372 D21 -179.986619 D22 -0.012911 D23 0.018764 D24 -180.007528 D25 -0.001135 D26 180.010493 D27 0.013859 D28 179.979477 D29 -0.020395 D30 180.005351 D31 -179.977473 D32 0.048274 D33 -0.014928 D34 179.993945 D35 179.998391 D36 0.007264 D37 0.019109 D38 180.013988 D39 180.010233 D40 0.005112 D41 179.981098 D42 -0.018852 D43 -0.010216 D44 179.989833 D45 -0.016889 D46 180.008159 D47 -180.011660 D48 0.013388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174182 -0.554958 1.626713 2 6 0 -0.009151 0.226801 1.485982 3 6 0 1.184563 -0.032114 2.298584 4 6 0 1.347277 -1.003313 3.254201 5 8 0 2.585751 -0.946597 3.803412 6 6 0 3.243388 0.082806 3.192919 7 6 0 2.444604 0.675582 2.270968 8 1 0 2.714288 1.513798 1.644976 9 1 0 4.254610 0.256210 3.527114 10 1 0 0.705143 -1.778441 3.642913 11 6 0 -2.304435 -0.311779 0.859796 12 6 0 -2.279543 0.729915 -0.068011 13 6 0 -1.147987 1.524936 -0.236734 14 6 0 -0.024051 1.268374 0.539067 15 1 0 0.855292 1.889370 0.405280 16 1 0 -1.162344 2.325665 -0.965829 17 7 0 -3.469506 0.993320 -0.882295 18 8 0 -3.416640 1.920118 -1.692368 19 8 0 -4.453631 0.272414 -0.709252 20 1 0 -3.200773 -0.910389 0.965379 21 1 0 -1.198041 -1.366621 2.346997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410053 0.000000 3 C 2.507679 1.467076 0.000000 4 C 3.034385 2.545521 1.372191 0.000000 5 O 4.362167 3.671630 2.250359 1.355975 0.000000 6 C 4.730187 3.676054 2.247622 2.186012 1.365599 7 C 3.876197 2.615056 1.445441 2.233733 2.236018 8 H 4.404575 3.016415 2.270926 3.285449 3.275502 9 H 5.808726 4.727234 3.319278 3.180168 2.075615 10 H 3.015598 3.030439 2.255376 1.079007 2.062623 11 C 1.387361 2.439366 3.784366 4.421130 5.742977 12 C 2.396834 2.796909 4.263976 5.214882 6.439697 13 C 2.792684 2.439232 3.780612 4.980463 6.030925 14 C 2.414605 1.407744 2.499583 3.796453 4.730023 15 H 3.403734 2.163172 2.717558 4.089746 4.752315 16 H 3.875488 3.427311 4.660846 5.932027 6.892139 17 N 3.736416 4.262669 5.729735 6.655715 7.898435 18 O 4.708601 4.957844 6.396091 7.463907 8.628463 19 O 4.110483 4.957271 6.397581 7.140517 8.450032 20 H 2.161195 3.427926 4.666901 5.092357 6.445122 21 H 1.085438 2.166519 2.731311 2.726473 4.076107 6 7 8 9 10 6 C 0.000000 7 C 1.356257 0.000000 8 H 2.173434 1.080371 0.000000 9 H 1.079039 2.242744 2.737986 0.000000 10 H 3.179532 3.306083 4.343646 4.092913 0.000000 11 C 6.031376 5.051698 5.397853 7.103398 4.353664 12 C 6.446331 5.271749 5.337335 7.472917 5.382486 13 C 5.755556 4.462810 4.296292 6.705541 5.421997 14 C 4.373175 3.073295 2.963405 5.315999 4.410064 15 H 4.091162 2.734956 2.265781 4.895756 4.894655 16 H 6.460346 5.119540 4.743806 7.335705 6.447611 17 N 7.905653 6.709748 6.700544 8.924584 6.751878 18 O 8.461544 7.184085 6.992227 9.426541 7.689842 19 O 8.631743 7.525284 7.646076 9.684035 7.054098 20 H 6.890252 6.007507 6.428567 7.969076 4.814445 21 H 4.747917 4.176750 4.908765 5.810135 2.339039 11 12 13 14 15 11 C 0.000000 12 C 1.395196 0.000000 13 C 2.431722 1.393178 0.000000 14 C 2.792830 2.397024 1.389576 0.000000 15 H 3.877566 3.375727 2.134976 1.084795 0.000000 16 H 3.404907 2.144908 1.083029 2.162934 2.478134 17 N 2.468918 1.465760 2.467552 3.737256 4.600503 18 O 3.568180 2.312598 2.724303 4.112631 4.759252 19 O 2.724379 2.312392 3.566422 4.708653 5.660512 20 H 1.083007 2.146429 3.404381 3.875604 4.960244 21 H 2.132737 3.376000 3.878051 3.404419 4.311372 16 17 18 19 20 16 H 0.000000 17 N 2.665543 0.000000 18 O 2.402953 1.232058 0.000000 19 O 3.887705 1.232134 2.181008 0.000000 20 H 4.284484 2.666501 3.888700 2.402721 0.000000 21 H 4.960753 4.599697 5.660505 4.756676 2.475470 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7923497 0.3008435 0.2715835 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.23579 -19.17633 -19.17628 -14.56798 -10.25767 Alpha occ. eigenvalues -- -10.25414 -10.25070 -10.23441 -10.22040 -10.22033 Alpha occ. eigenvalues -- -10.21702 -10.21670 -10.21613 -10.20582 -1.21910 Alpha occ. eigenvalues -- -1.12928 -1.04602 -0.89438 -0.83961 -0.79615 Alpha occ. eigenvalues -- -0.77597 -0.76377 -0.70559 -0.64185 -0.62076 Alpha occ. eigenvalues -- -0.59383 -0.58351 -0.56744 -0.54568 -0.52737 Alpha occ. eigenvalues -- -0.50863 -0.48655 -0.47449 -0.46777 -0.46055 Alpha occ. eigenvalues -- -0.45705 -0.44762 -0.42326 -0.39730 -0.39552 Alpha occ. eigenvalues -- -0.38680 -0.36561 -0.32391 -0.30568 -0.30377 Alpha occ. eigenvalues -- -0.28670 -0.27886 -0.26896 -0.23580 Alpha virt. eigenvalues -- -0.08960 -0.02861 -0.01940 0.01153 0.07306 Alpha virt. eigenvalues -- 0.07785 0.09481 0.10722 0.13085 0.14471 Alpha virt. eigenvalues -- 0.15756 0.16413 0.16842 0.18194 0.20611 Alpha virt. eigenvalues -- 0.21728 0.25056 0.26473 0.26995 0.27813 Alpha virt. eigenvalues -- 0.31206 0.32368 0.36884 0.39418 0.41321 Alpha virt. eigenvalues -- 0.44707 0.47942 0.48613 0.49350 0.51440 Alpha virt. eigenvalues -- 0.52322 0.52876 0.54509 0.54520 0.54805 Alpha virt. eigenvalues -- 0.55653 0.56232 0.56943 0.58506 0.58639 Alpha virt. eigenvalues -- 0.59934 0.60594 0.61545 0.63895 0.65512 Alpha virt. eigenvalues -- 0.65980 0.67757 0.70694 0.73378 0.74183 Alpha virt. eigenvalues -- 0.76276 0.76917 0.78606 0.80134 0.81304 Alpha virt. eigenvalues -- 0.82203 0.83436 0.84579 0.86110 0.87742 Alpha virt. eigenvalues -- 0.89823 0.92016 0.94351 0.94408 0.95023 Alpha virt. eigenvalues -- 0.96443 0.96534 0.98830 0.99848 1.00483 Alpha virt. eigenvalues -- 1.01407 1.02485 1.05051 1.10886 1.12317 Alpha virt. eigenvalues -- 1.14541 1.15686 1.16732 1.20661 1.21909 Alpha virt. eigenvalues -- 1.24476 1.28364 1.28425 1.34566 1.34670 Alpha virt. eigenvalues -- 1.35337 1.35947 1.39222 1.41430 1.42218 Alpha virt. eigenvalues -- 1.44643 1.45815 1.46301 1.46556 1.48351 Alpha virt. eigenvalues -- 1.50992 1.51870 1.53637 1.54160 1.60468 Alpha virt. eigenvalues -- 1.68685 1.69674 1.71206 1.74110 1.77559 Alpha virt. eigenvalues -- 1.77787 1.79700 1.80974 1.81102 1.83277 Alpha virt. eigenvalues -- 1.87421 1.89475 1.92392 1.93150 1.95250 Alpha virt. eigenvalues -- 1.95856 2.02856 2.03026 2.04915 2.07158 Alpha virt. eigenvalues -- 2.09963 2.10719 2.11772 2.13802 2.14178 Alpha virt. eigenvalues -- 2.15752 2.17813 2.19765 2.22322 2.24282 Alpha virt. eigenvalues -- 2.26585 2.27812 2.28463 2.31988 2.37257 Alpha virt. eigenvalues -- 2.40249 2.47045 2.48838 2.52614 2.53690 Alpha virt. eigenvalues -- 2.55143 2.56065 2.60323 2.62612 2.64137 Alpha virt. eigenvalues -- 2.70583 2.70859 2.73338 2.76282 2.78008 Alpha virt. eigenvalues -- 2.80509 2.87340 2.89639 2.91356 2.92332 Alpha virt. eigenvalues -- 2.99991 3.04157 3.11190 3.14811 3.25395 Alpha virt. eigenvalues -- 3.43208 3.72763 3.91488 3.95489 3.97890 Alpha virt. eigenvalues -- 4.06153 4.09387 4.10586 4.13294 4.20773 Alpha virt. eigenvalues -- 4.28042 4.30550 4.34561 4.53324 4.74583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092441 0.504390 -0.047080 -0.020696 0.000007 -0.000140 2 C 0.504390 4.682950 0.357826 -0.044001 0.004340 0.008968 3 C -0.047080 0.357826 4.846382 0.524757 -0.035991 -0.025256 4 C -0.020696 -0.044001 0.524757 5.021512 0.300954 -0.125677 5 O 0.000007 0.004340 -0.035991 0.300954 7.936810 0.317655 6 C -0.000140 0.008968 -0.025256 -0.125677 0.317655 4.849424 7 C 0.007751 -0.041177 0.480959 -0.096063 -0.057766 0.558353 8 H -0.000171 -0.008587 -0.025617 0.007850 0.002957 -0.040507 9 H 0.000001 -0.000130 0.001227 0.006342 -0.037839 0.374567 10 H 0.002244 -0.004063 -0.034362 0.366986 -0.037667 0.004989 11 C 0.461628 -0.014364 0.006375 0.000043 -0.000001 0.000003 12 C -0.021877 -0.030055 0.000385 0.000015 0.000000 0.000000 13 C -0.042514 -0.014757 0.006242 -0.000178 0.000000 -0.000006 14 C -0.073100 0.501426 -0.043652 0.008780 -0.000071 0.000150 15 H 0.006251 -0.034329 -0.013590 -0.000012 -0.000002 0.000016 16 H 0.000167 0.002625 -0.000116 0.000001 -0.000000 -0.000000 17 N 0.004230 0.000004 -0.000001 -0.000000 0.000000 0.000000 18 O -0.000032 -0.000006 0.000000 0.000000 0.000000 0.000000 19 O 0.001211 -0.000006 0.000000 0.000000 0.000000 0.000000 20 H -0.034823 0.002614 -0.000116 -0.000005 -0.000000 -0.000000 21 H 0.352608 -0.034074 -0.014537 0.006364 -0.000017 0.000010 7 8 9 10 11 12 1 C 0.007751 -0.000171 0.000001 0.002244 0.461628 -0.021877 2 C -0.041177 -0.008587 -0.000130 -0.004063 -0.014364 -0.030055 3 C 0.480959 -0.025617 0.001227 -0.034362 0.006375 0.000385 4 C -0.096063 0.007850 0.006342 0.366986 0.000043 0.000015 5 O -0.057766 0.002957 -0.037839 -0.037667 -0.000001 0.000000 6 C 0.558353 -0.040507 0.374567 0.004989 0.000003 0.000000 7 C 5.041248 0.353591 -0.039025 0.004864 -0.000164 0.000001 8 H 0.353591 0.552851 0.000047 -0.000106 0.000003 0.000001 9 H -0.039025 0.000047 0.526134 -0.000145 -0.000000 -0.000000 10 H 0.004864 -0.000106 -0.000145 0.527300 0.000007 0.000001 11 C -0.000164 0.000003 -0.000000 0.000007 5.062288 0.491472 12 C 0.000001 0.000001 -0.000000 0.000001 0.491472 4.876293 13 C 0.000268 0.000070 0.000000 0.000004 -0.087561 0.494216 14 C -0.016515 0.002609 -0.000001 -0.000142 -0.042139 -0.022079 15 H 0.005979 0.003269 0.000001 0.000002 0.000360 0.003216 16 H -0.000004 -0.000001 0.000000 0.000000 0.006039 -0.026092 17 N -0.000000 -0.000000 -0.000000 -0.000000 -0.040986 0.174853 18 O 0.000000 0.000000 0.000000 0.000000 0.007188 -0.099459 19 O 0.000000 0.000000 -0.000000 0.000000 0.002278 -0.099485 20 H 0.000001 0.000000 0.000000 -0.000001 0.345310 -0.026045 21 H -0.000080 -0.000001 0.000000 0.002780 -0.041587 0.003190 13 14 15 16 17 18 1 C -0.042514 -0.073100 0.006251 0.000167 0.004230 -0.000032 2 C -0.014757 0.501426 -0.034329 0.002625 0.000004 -0.000006 3 C 0.006242 -0.043652 -0.013590 -0.000116 -0.000001 0.000000 4 C -0.000178 0.008780 -0.000012 0.000001 -0.000000 0.000000 5 O 0.000000 -0.000071 -0.000002 -0.000000 0.000000 0.000000 6 C -0.000006 0.000150 0.000016 -0.000000 0.000000 0.000000 7 C 0.000268 -0.016515 0.005979 -0.000004 -0.000000 0.000000 8 H 0.000070 0.002609 0.003269 -0.000001 -0.000000 0.000000 9 H 0.000000 -0.000001 0.000001 0.000000 -0.000000 0.000000 10 H 0.000004 -0.000142 0.000002 0.000000 -0.000000 0.000000 11 C -0.087561 -0.042139 0.000360 0.006039 -0.040986 0.007188 12 C 0.494216 -0.022079 0.003216 -0.026092 0.174853 -0.099459 13 C 5.064796 0.456469 -0.041884 0.345336 -0.040916 0.002212 14 C 0.456469 5.093627 0.352871 -0.034839 0.004166 0.001206 15 H -0.041884 0.352871 0.578711 -0.004544 -0.000076 -0.000002 16 H 0.345336 -0.034839 -0.004544 0.522094 -0.012138 0.018125 17 N -0.040916 0.004166 -0.000076 -0.012138 5.955613 0.296213 18 O 0.002212 0.001206 -0.000002 0.018125 0.296213 8.277862 19 O 0.007213 -0.000031 0.000001 0.000160 0.296189 -0.104182 20 H 0.006044 0.000178 0.000014 -0.000142 -0.012109 0.000159 21 H 0.000371 0.006202 -0.000156 0.000014 -0.000075 0.000001 19 20 21 1 C 0.001211 -0.034823 0.352608 2 C -0.000006 0.002614 -0.034074 3 C 0.000000 -0.000116 -0.014537 4 C 0.000000 -0.000005 0.006364 5 O 0.000000 -0.000000 -0.000017 6 C 0.000000 -0.000000 0.000010 7 C 0.000000 0.000001 -0.000080 8 H 0.000000 0.000000 -0.000001 9 H -0.000000 0.000000 0.000000 10 H 0.000000 -0.000001 0.002780 11 C 0.002278 0.345310 -0.041587 12 C -0.099485 -0.026045 0.003190 13 C 0.007213 0.006044 0.000371 14 C -0.000031 0.000178 0.006202 15 H 0.000001 0.000014 -0.000156 16 H 0.000160 -0.000142 0.000014 17 N 0.296189 -0.012109 -0.000075 18 O -0.104182 0.000159 0.000001 19 O 8.277819 0.018101 -0.000002 20 H 0.018101 0.522144 -0.004608 21 H -0.000002 -0.004608 0.582139 Mulliken charges: 1 1 C -0.192497 2 C 0.160405 3 C 0.016167 4 C 0.043029 5 O -0.393368 6 C 0.077451 7 C -0.202221 8 H 0.151745 9 H 0.168820 10 H 0.167310 11 C -0.156191 12 C 0.281451 13 C -0.155425 14 C -0.195117 15 H 0.143903 16 H 0.183314 17 N 0.375033 18 O -0.399285 19 O -0.399266 20 H 0.183285 21 H 0.141458 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051040 2 C 0.160405 3 C 0.016167 4 C 0.210338 5 O -0.393368 6 C 0.246272 7 C -0.050477 11 C 0.027094 12 C 0.281451 13 C 0.027889 14 C -0.051213 17 N 0.375033 18 O -0.399285 19 O -0.399266 Electronic spatial extent (au): = 4232.4023 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4231 Y= -0.6542 Z= 2.7342 Tot= 5.2409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.0374 YY= -76.6137 ZZ= -78.8664 XY= 9.5256 XZ= -6.1878 YZ= -0.0254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8649 YY= 5.5588 ZZ= 3.3061 XY= 9.5256 XZ= -6.1878 YZ= -0.0254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 238.4434 YYY= -84.1195 ZZZ= -264.5237 XYY= 45.9882 XXY= -35.7917 XXZ= -38.1993 XZZ= 50.4846 YZZ= -41.4409 YYZ= -80.4047 XYZ= -0.0893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3145.2053 YYYY= -516.7057 ZZZZ= -2000.4919 XXXY= 339.7553 XXXZ= -715.4605 YYYX= 253.8818 YYYZ= 169.9275 ZZZX= -710.1628 ZZZY= 164.4560 XXYY= -591.7149 XXZZ= -791.7461 YYZZ= -415.5085 XXYZ= 128.8308 YYXZ= -262.3853 ZZXY= 131.4215 N-N= 7.962546031580D+02 E-N=-3.143266129045D+03 KE= 6.595449651093D+02 B after Tr= -1.133227 3.148043 2.631936 Rot= -0.489856 0.719855 -0.135437 0.472764 Ang= 238.66 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 O,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,3,B6,2,A5,4,D4,0 H,7,B7,3,A6,6,D5,0 H,6,B8,5,A7,7,D6,0 H,4,B9,3,A8,5,D7,0 C,1,B10,2,A9,10,D8,0 C,11,B11,1,A10,10,D9,0 C,12,B12,11,A11,10,D10,0 C,2,B13,1,A12,3,D11,0 H,14,B14,2,A13,13,D12,0 H,13,B15,12,A14,14,D13,0 N,12,B16,11,A15,13,D14,0 O,17,B17,12,A16,16,D15,0 O,17,B18,12,A17,18,D16,0 H,11,B19,1,A18,12,D17,0 H,1,B20,2,A19,11,D18,0 Variables: B1=1.41005325 B2=1.46707576 B3=1.37219118 B4=1.35597518 B5=1.36559858 B6=1.44544091 B7=1.0803712 B8=1.07903948 B9=1.07900682 B10=1.38736061 B11=1.39519605 B12=1.39317824 B13=1.40774426 B14=1.08479491 B15=1.08302936 B16=1.4657598 B17=1.23205814 B18=1.23213353 B19=1.08300665 B20=1.08543826 A1=121.27535702 A2=127.38263537 A3=111.14751018 A4=106.87613613 A5=127.75694849 A6=127.48396565 A7=115.72086279 A8=133.53194674 A9=121.3834092 A10=118.9431202 A11=121.40556296 A12=117.94320123 A13=119.86310603 A14=119.51621756 A15=119.28293727 A16=117.74970746 A17=117.72741802 A18=121.566251 A19=119.93199688 D1=-0.00007843 D2=179.99448193 D3=-0.00113484 D4=-179.99345173 D5=179.97370778 D6=179.96561774 D7=179.98550199 D8=179.9707719 D9=179.91852728 D10=0.00900747 D11=-179.98236396 D12=179.97467921 D13=179.99487858 D14=-179.99112656 D15=-0.00796647 D16=180. 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LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 10 hours 18 minutes 1.3 seconds. Elapsed time: 0 days 0 hours 51 minutes 57.5 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 22 13:11:52 2021.