Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567401/Gau-15518.inp" -scrdir="/scratch/webmo-5066/567401/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15519. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- 5. di-o,p (C6H3O4N2Br) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 Br 3 B11 2 A10 1 D9 0 N 2 B12 1 A11 6 D10 0 O 13 B13 2 A12 1 D11 0 O 13 B14 2 A13 1 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38744 B2 1.39361 B3 1.39664 B4 1.39132 B5 1.3871 B6 1.47136 B7 1.23364 B8 1.23365 B9 1.08309 B10 1.08418 B11 1.8813 B12 1.46255 B13 1.23494 B14 1.23363 B15 1.08379 A1 122.22981 A2 118.38697 A3 120.82984 A4 117.62511 A5 118.54012 A6 117.16569 A7 117.25792 A8 121.33126 A9 119.17897 A10 121.94986 A11 116.85697 A12 116.5866 A13 116.76369 A14 121.13061 D1 0.52689 D2 0.62277 D3 -1.37202 D4 -179.22351 D5 -178.93998 D6 1.06413 D7 179.49329 D8 -179.26082 D9 -177.41434 D10 178.65391 D11 61.74531 D12 -117.14126 D13 178.70115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3874 estimate D2E/DX2 ! ! R2 R(1,6) 1.3871 estimate D2E/DX2 ! ! R3 R(1,16) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.3936 estimate D2E/DX2 ! ! R5 R(2,13) 1.4626 estimate D2E/DX2 ! ! R6 R(3,4) 1.3966 estimate D2E/DX2 ! ! R7 R(3,12) 1.8813 estimate D2E/DX2 ! ! R8 R(4,5) 1.3913 estimate D2E/DX2 ! ! R9 R(4,11) 1.0842 estimate D2E/DX2 ! ! R10 R(5,6) 1.3902 estimate D2E/DX2 ! ! R11 R(5,10) 1.0831 estimate D2E/DX2 ! ! R12 R(6,7) 1.4714 estimate D2E/DX2 ! ! R13 R(7,8) 1.2336 estimate D2E/DX2 ! ! R14 R(7,9) 1.2337 estimate D2E/DX2 ! ! R15 R(13,14) 1.2349 estimate D2E/DX2 ! ! R16 R(13,15) 1.2336 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.6251 estimate D2E/DX2 ! ! A2 A(2,1,16) 121.1306 estimate D2E/DX2 ! ! A3 A(6,1,16) 121.2442 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.2298 estimate D2E/DX2 ! ! A5 A(1,2,13) 116.857 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.9132 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.387 estimate D2E/DX2 ! ! A8 A(2,3,12) 121.9499 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.6314 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8298 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.179 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.9911 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.6828 estimate D2E/DX2 ! ! A14 A(4,5,10) 121.3313 estimate D2E/DX2 ! ! A15 A(6,5,10) 119.985 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.2288 estimate D2E/DX2 ! ! A17 A(1,6,7) 118.5401 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.2302 estimate D2E/DX2 ! ! A19 A(6,7,8) 117.1657 estimate D2E/DX2 ! ! A20 A(6,7,9) 117.2579 estimate D2E/DX2 ! ! A21 A(8,7,9) 125.5764 estimate D2E/DX2 ! ! A22 A(2,13,14) 116.5866 estimate D2E/DX2 ! ! A23 A(2,13,15) 116.7637 estimate D2E/DX2 ! ! A24 A(14,13,15) 126.6389 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.372 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 178.6539 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 178.7011 estimate D2E/DX2 ! ! D4 D(16,1,2,13) -1.2729 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.1177 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.2235 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -178.9555 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.7032 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.5269 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -177.4143 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -179.5001 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 2.5587 estimate D2E/DX2 ! ! D13 D(1,2,13,14) 61.7453 estimate D2E/DX2 ! ! D14 D(1,2,13,15) -117.1413 estimate D2E/DX2 ! ! D15 D(3,2,13,14) -118.2291 estimate D2E/DX2 ! ! D16 D(3,2,13,15) 62.8843 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.6228 estimate D2E/DX2 ! ! D18 D(2,3,4,11) -179.2608 estimate D2E/DX2 ! ! D19 D(12,3,4,5) 178.6131 estimate D2E/DX2 ! ! D20 D(12,3,4,11) -1.2705 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.8646 estimate D2E/DX2 ! ! D22 D(3,4,5,10) 179.4933 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.0181 estimate D2E/DX2 ! ! D24 D(11,4,5,10) -0.6241 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.0276 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.6841 estimate D2E/DX2 ! ! D27 D(10,5,6,1) 179.6195 estimate D2E/DX2 ! ! D28 D(10,5,6,7) -0.037 estimate D2E/DX2 ! ! D29 D(1,6,7,8) -178.94 estimate D2E/DX2 ! ! D30 D(1,6,7,9) 1.0641 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.7292 estimate D2E/DX2 ! ! D32 D(5,6,7,9) -179.2667 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.387441 3 6 0 1.178874 0.000000 2.130674 4 6 0 2.395816 0.011299 1.445460 5 6 0 2.430885 0.035275 0.054790 6 6 0 1.228618 0.029426 -0.643176 7 7 0 1.251744 0.047502 -2.114242 8 8 0 2.358019 0.053290 -2.660130 9 8 0 0.164099 0.055652 -2.696362 10 1 0 3.369900 0.052362 -0.484688 11 1 0 3.320868 -0.000774 2.010777 12 35 0 1.170549 -0.072014 4.010575 13 7 0 -1.304799 -0.000590 2.048171 14 8 0 -2.033618 -0.973692 1.831458 15 8 0 -1.573839 0.979469 2.747411 16 1 0 -0.927475 -0.021029 -0.560309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387441 0.000000 3 C 2.435060 1.393607 0.000000 4 C 2.798110 2.396545 1.396637 0.000000 5 C 2.431758 2.772437 2.424473 1.391319 0.000000 6 C 1.387099 2.373557 2.774452 2.392714 1.390193 7 N 2.457466 3.718992 4.245807 3.739210 2.468851 8 O 3.555191 4.684647 4.934068 4.105979 2.715957 9 O 2.701924 4.087477 4.932863 4.705021 3.564768 10 H 3.404980 3.855364 3.412251 2.162405 1.083087 11 H 3.882189 3.378863 2.145347 1.084182 2.149245 12 Br 4.178526 2.873361 1.881298 2.843947 4.153094 13 N 2.428478 1.462555 2.485043 3.749394 4.234406 14 O 2.904809 2.298006 3.370121 4.554019 4.909822 15 O 3.314302 2.299098 2.986161 4.288426 4.917269 16 H 1.083789 2.157401 3.417388 3.881807 3.414689 6 7 8 9 10 6 C 0.000000 7 N 1.471359 0.000000 8 O 2.311757 1.233642 0.000000 9 O 2.312890 1.233653 2.194220 0.000000 10 H 2.147261 2.672462 2.399261 3.894698 0.000000 11 H 3.379629 4.615126 4.769421 5.667939 2.496512 12 Br 4.655219 6.126521 6.776731 6.783232 5.005997 13 N 3.696276 4.885070 5.965504 4.967033 5.317047 14 O 4.215714 5.234978 6.365181 5.137184 5.967858 15 O 4.500271 5.699838 6.749728 5.788655 5.978842 16 H 2.158275 2.677387 3.899903 2.400028 4.298667 11 12 13 14 15 11 H 0.000000 12 Br 2.937370 0.000000 13 N 4.625819 3.159664 0.000000 14 O 5.445112 3.978474 1.234936 0.000000 15 O 5.045956 3.198885 1.233627 2.205721 0.000000 16 H 4.965815 5.029640 2.635709 2.802083 3.515650 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236215 0.852178 0.009328 2 6 0 -0.138222 0.662846 0.017548 3 6 0 -0.713746 -0.606291 0.003269 4 6 0 0.131071 -1.718376 -0.008779 5 6 0 1.513682 -1.563697 0.006399 6 6 0 2.041126 -0.277479 0.015469 7 7 0 3.501703 -0.099911 0.024460 8 8 0 4.193366 -1.121307 0.009481 9 8 0 3.930128 1.056753 0.046397 10 1 0 2.176279 -2.420459 0.005406 11 1 0 -0.302910 -2.711635 -0.032161 12 35 0 -2.577741 -0.853506 -0.057465 13 7 0 -0.970679 1.865138 0.041550 14 8 0 -0.863189 2.631121 -0.921146 15 8 0 -1.692179 2.021618 1.029876 16 1 0 1.664639 1.847647 -0.000319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1189991 0.3524741 0.2771186 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1067.1552823818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.10D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.86084433 A.U. after 16 cycles NFock= 16 Conv=0.92D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.41920 -63.40692 -57.22754 -57.22503 -57.22485 Alpha occ. eigenvalues -- -19.69551 -19.69518 -19.69039 -19.69035 -15.03023 Alpha occ. eigenvalues -- -15.02905 -10.66812 -10.65911 -10.65108 -10.62308 Alpha occ. eigenvalues -- -10.61598 -10.61359 -9.07123 -6.89476 -6.88524 Alpha occ. eigenvalues -- -6.88464 -2.92867 -2.92530 -2.92470 -2.91594 Alpha occ. eigenvalues -- -2.91593 -1.38317 -1.38097 -1.20321 -1.20033 Alpha occ. eigenvalues -- -1.05783 -0.98057 -0.95048 -0.90481 -0.84649 Alpha occ. eigenvalues -- -0.81327 -0.75446 -0.71010 -0.68647 -0.65808 Alpha occ. eigenvalues -- -0.64705 -0.63926 -0.63219 -0.62454 -0.59826 Alpha occ. eigenvalues -- -0.58176 -0.56474 -0.52212 -0.50198 -0.48551 Alpha occ. eigenvalues -- -0.43376 -0.42400 -0.42181 -0.41481 -0.40964 Alpha occ. eigenvalues -- -0.40811 -0.40613 -0.38398 -0.37132 -0.35004 Alpha virt. eigenvalues -- -0.09152 -0.06737 -0.03259 -0.00337 0.00272 Alpha virt. eigenvalues -- 0.06321 0.08646 0.11127 0.13565 0.13862 Alpha virt. eigenvalues -- 0.16557 0.18317 0.19844 0.20913 0.22283 Alpha virt. eigenvalues -- 0.25263 0.25946 0.26765 0.28445 0.28656 Alpha virt. eigenvalues -- 0.28778 0.29314 0.29810 0.30814 0.31996 Alpha virt. eigenvalues -- 0.32067 0.33407 0.34099 0.34283 0.35669 Alpha virt. eigenvalues -- 0.36850 0.37604 0.40024 0.40729 0.40954 Alpha virt. eigenvalues -- 0.42302 0.42338 0.44001 0.44586 0.45957 Alpha virt. eigenvalues -- 0.47001 0.49257 0.50779 0.51286 0.51922 Alpha virt. eigenvalues -- 0.53992 0.54809 0.55937 0.56866 0.57559 Alpha virt. eigenvalues -- 0.58422 0.59683 0.61136 0.61568 0.62559 Alpha virt. eigenvalues -- 0.63371 0.64886 0.65735 0.68233 0.68989 Alpha virt. eigenvalues -- 0.69765 0.70292 0.70658 0.71960 0.73137 Alpha virt. eigenvalues -- 0.74359 0.75363 0.76399 0.77171 0.78378 Alpha virt. eigenvalues -- 0.78997 0.79350 0.80802 0.82624 0.83748 Alpha virt. eigenvalues -- 0.85280 0.85971 0.87056 0.87816 0.88985 Alpha virt. eigenvalues -- 0.90908 0.93358 0.94372 0.97128 0.97700 Alpha virt. eigenvalues -- 0.99447 1.02132 1.03433 1.05215 1.06997 Alpha virt. eigenvalues -- 1.08176 1.09521 1.10404 1.12473 1.15484 Alpha virt. eigenvalues -- 1.16072 1.18821 1.22016 1.23081 1.25813 Alpha virt. eigenvalues -- 1.26510 1.29033 1.30532 1.31376 1.33042 Alpha virt. eigenvalues -- 1.36068 1.37229 1.40840 1.40971 1.43265 Alpha virt. eigenvalues -- 1.45289 1.45887 1.47433 1.48580 1.49092 Alpha virt. eigenvalues -- 1.49891 1.51045 1.51165 1.52814 1.53524 Alpha virt. eigenvalues -- 1.54421 1.57290 1.58628 1.60440 1.61188 Alpha virt. eigenvalues -- 1.62119 1.63946 1.64997 1.66067 1.67180 Alpha virt. eigenvalues -- 1.69065 1.71096 1.72116 1.73646 1.74091 Alpha virt. eigenvalues -- 1.76206 1.79685 1.80044 1.81621 1.83485 Alpha virt. eigenvalues -- 1.85268 1.87079 1.87680 1.90024 1.90644 Alpha virt. eigenvalues -- 1.95402 1.96070 1.96909 1.98832 2.02240 Alpha virt. eigenvalues -- 2.04114 2.06288 2.08583 2.12297 2.14408 Alpha virt. eigenvalues -- 2.15486 2.17402 2.17944 2.20117 2.21275 Alpha virt. eigenvalues -- 2.22903 2.23567 2.23799 2.25477 2.27106 Alpha virt. eigenvalues -- 2.28440 2.29819 2.33033 2.35956 2.36730 Alpha virt. eigenvalues -- 2.37615 2.38704 2.40471 2.41567 2.45251 Alpha virt. eigenvalues -- 2.47066 2.49226 2.49911 2.53146 2.56073 Alpha virt. eigenvalues -- 2.57876 2.62163 2.63466 2.64909 2.68552 Alpha virt. eigenvalues -- 2.69132 2.70782 2.74196 2.74709 2.75962 Alpha virt. eigenvalues -- 2.77948 2.78974 2.80551 2.84819 2.85982 Alpha virt. eigenvalues -- 2.87087 2.89592 2.90732 2.92513 2.94411 Alpha virt. eigenvalues -- 2.94662 2.96444 2.97710 2.98122 2.98761 Alpha virt. eigenvalues -- 3.01146 3.02234 3.04613 3.06788 3.07842 Alpha virt. eigenvalues -- 3.08220 3.09471 3.10995 3.12375 3.14154 Alpha virt. eigenvalues -- 3.15861 3.16293 3.18830 3.22949 3.24011 Alpha virt. eigenvalues -- 3.26091 3.28691 3.30329 3.31179 3.33343 Alpha virt. eigenvalues -- 3.34316 3.36147 3.37755 3.39306 3.42443 Alpha virt. eigenvalues -- 3.43180 3.43997 3.47378 3.53042 3.53879 Alpha virt. eigenvalues -- 3.58493 3.59611 3.61878 3.62523 3.66107 Alpha virt. eigenvalues -- 3.68062 3.68751 3.69363 3.72859 3.73120 Alpha virt. eigenvalues -- 3.74221 3.75558 3.76512 3.79650 3.80156 Alpha virt. eigenvalues -- 3.82942 3.83422 3.84885 3.90520 3.93791 Alpha virt. eigenvalues -- 3.94101 3.95138 3.95875 3.96415 3.99534 Alpha virt. eigenvalues -- 4.00606 4.01559 4.02813 4.05172 4.06662 Alpha virt. eigenvalues -- 4.08231 4.10765 4.11479 4.12324 4.14331 Alpha virt. eigenvalues -- 4.15289 4.16639 4.18504 4.18763 4.19792 Alpha virt. eigenvalues -- 4.21871 4.23250 4.24733 4.26163 4.27744 Alpha virt. eigenvalues -- 4.32736 4.36727 4.37944 4.43728 4.45014 Alpha virt. eigenvalues -- 4.47075 4.48925 4.49983 4.53107 4.55115 Alpha virt. eigenvalues -- 4.55770 4.56976 4.60205 4.61839 4.62618 Alpha virt. eigenvalues -- 4.68718 4.69400 4.70581 4.71777 4.75132 Alpha virt. eigenvalues -- 4.76158 4.77857 4.81639 4.87823 4.88179 Alpha virt. eigenvalues -- 4.89000 4.91050 4.93714 4.96578 5.02100 Alpha virt. eigenvalues -- 5.06772 5.09993 5.10989 5.13047 5.13788 Alpha virt. eigenvalues -- 5.13969 5.14262 5.15814 5.16811 5.17681 Alpha virt. eigenvalues -- 5.21163 5.24236 5.28072 5.29353 5.29877 Alpha virt. eigenvalues -- 5.30679 5.32418 5.36594 5.44412 5.48845 Alpha virt. eigenvalues -- 5.53422 5.56266 5.57151 5.57871 5.59323 Alpha virt. eigenvalues -- 5.68212 5.74280 5.81005 5.89239 5.91561 Alpha virt. eigenvalues -- 5.94631 6.11930 6.20460 6.20866 6.26121 Alpha virt. eigenvalues -- 6.27528 6.28029 6.30881 6.31593 6.33975 Alpha virt. eigenvalues -- 6.36078 6.37723 6.39990 6.41776 6.44383 Alpha virt. eigenvalues -- 6.49453 6.56278 6.60408 6.63922 6.73739 Alpha virt. eigenvalues -- 6.79512 6.80485 6.80825 6.82306 6.82667 Alpha virt. eigenvalues -- 6.97872 7.01194 7.08633 7.11294 7.12680 Alpha virt. eigenvalues -- 7.15937 7.33244 7.46974 7.81425 9.44131 Alpha virt. eigenvalues -- 9.48773 11.66418 12.03072 12.10837 12.40805 Alpha virt. eigenvalues -- 12.73759 13.27333 13.50732 13.55893 15.15880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066488 0.364955 -0.036751 -0.025547 -0.055526 0.405650 2 C 0.364955 5.463497 0.290542 -0.087607 -0.032483 -0.102507 3 C -0.036751 0.290542 5.140566 0.446707 -0.056317 -0.049733 4 C -0.025547 -0.087607 0.446707 5.054276 0.474310 -0.093055 5 C -0.055526 -0.032483 -0.056317 0.474310 4.942264 0.451301 6 C 0.405650 -0.102507 -0.049733 -0.093055 0.451301 5.344578 7 N -0.045204 0.003929 -0.000129 0.002777 -0.055229 0.299414 8 O 0.005419 0.000155 -0.000025 0.003801 0.037919 -0.133129 9 O 0.040068 0.004981 0.000095 0.000024 0.005765 -0.135746 10 H 0.005511 -0.001684 0.006050 -0.033770 0.416020 -0.038640 11 H -0.001190 0.009521 -0.054565 0.422536 -0.036229 0.005982 12 Br 0.006817 -0.086709 0.362712 -0.082539 0.006228 -0.001257 13 N -0.036740 0.221141 -0.046063 0.004355 -0.000467 0.006620 14 O 0.013154 -0.074103 0.007424 0.000135 0.000070 0.001922 15 O 0.000786 -0.043789 0.000182 0.001499 -0.000052 -0.000771 16 H 0.404193 -0.040523 0.006654 -0.000905 0.004105 -0.023550 7 8 9 10 11 12 1 C -0.045204 0.005419 0.040068 0.005511 -0.001190 0.006817 2 C 0.003929 0.000155 0.004981 -0.001684 0.009521 -0.086709 3 C -0.000129 -0.000025 0.000095 0.006050 -0.054565 0.362712 4 C 0.002777 0.003801 0.000024 -0.033770 0.422536 -0.082539 5 C -0.055229 0.037919 0.005765 0.416020 -0.036229 0.006228 6 C 0.299414 -0.133129 -0.135746 -0.038640 0.005982 -0.001257 7 N 5.496721 0.481153 0.482712 -0.007460 -0.000094 0.000012 8 O 0.481153 7.965329 -0.101804 0.016158 -0.000011 0.000000 9 O 0.482712 -0.101804 7.960005 0.000562 0.000005 0.000000 10 H -0.007460 0.016158 0.000562 0.475652 -0.006385 -0.000141 11 H -0.000094 -0.000011 0.000005 -0.006385 0.505742 0.000411 12 Br 0.000012 0.000000 0.000000 -0.000141 0.000411 34.787355 13 N -0.000040 0.000001 -0.000004 0.000009 -0.000104 0.001813 14 O -0.000006 0.000000 0.000000 -0.000001 0.000007 0.000364 15 O 0.000002 0.000000 0.000000 -0.000002 0.000041 -0.008111 16 H -0.008378 0.000576 0.015891 -0.000156 0.000025 -0.000046 13 14 15 16 1 C -0.036740 0.013154 0.000786 0.404193 2 C 0.221141 -0.074103 -0.043789 -0.040523 3 C -0.046063 0.007424 0.000182 0.006654 4 C 0.004355 0.000135 0.001499 -0.000905 5 C -0.000467 0.000070 -0.000052 0.004105 6 C 0.006620 0.001922 -0.000771 -0.023550 7 N -0.000040 -0.000006 0.000002 -0.008378 8 O 0.000001 0.000000 0.000000 0.000576 9 O -0.000004 0.000000 0.000000 0.015891 10 H 0.000009 -0.000001 -0.000002 -0.000156 11 H -0.000104 0.000007 0.000041 0.000025 12 Br 0.001813 0.000364 -0.008111 -0.000046 13 N 5.686085 0.434147 0.424399 -0.003812 14 O 0.434147 7.962077 -0.100428 0.004680 15 O 0.424399 -0.100428 7.969313 0.000414 16 H -0.003812 0.004680 0.000414 0.449457 Mulliken charges: 1 1 C -0.112083 2 C 0.110682 3 C -0.017350 4 C -0.086998 5 C -0.101679 6 C 0.062922 7 N 0.349820 8 O -0.275540 9 O -0.272553 10 H 0.168276 11 H 0.154307 12 Br 0.013091 13 N 0.308660 14 O -0.249442 15 O -0.243485 16 H 0.191373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079290 2 C 0.110682 3 C -0.017350 4 C 0.067309 5 C 0.066597 6 C 0.062922 7 N 0.349820 8 O -0.275540 9 O -0.272553 12 Br 0.013091 13 N 0.308660 14 O -0.249442 15 O -0.243485 Electronic spatial extent (au): = 3447.6872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3198 Y= -3.6986 Z= -0.0342 Tot= 3.9272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.4435 YY= -86.2391 ZZ= -87.3447 XY= 4.3533 XZ= 1.3131 YZ= 0.8729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4344 YY= 5.7700 ZZ= 4.6644 XY= 4.3533 XZ= 1.3131 YZ= 0.8729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -169.0902 YYY= -42.0976 ZZZ= -1.3586 XYY= -11.0900 XXY= -12.6098 XXZ= -4.7883 XZZ= -14.3034 YZZ= -6.1391 YYZ= 3.6333 XYZ= 1.8000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3116.2877 YYYY= -992.0823 ZZZZ= -149.2499 XXXY= 81.3051 XXXZ= 6.7498 YYYX= 71.6293 YYYZ= 15.0359 ZZZX= 3.7223 ZZZY= 0.6837 XXYY= -662.7231 XXZZ= -471.5437 YYZZ= -205.4974 XXYZ= -6.7914 YYXZ= 2.7468 ZZXY= 21.3200 N-N= 1.067155282382D+03 E-N=-9.784114406481D+03 KE= 3.208047880506D+03 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003591284 -0.000715457 0.002938692 2 6 0.005475080 0.000021341 -0.005159281 3 6 0.001002157 0.000294998 -0.005100989 4 6 -0.000847337 0.000029948 -0.001847941 5 6 -0.004848826 -0.000167815 0.003715709 6 6 0.000007126 0.000109018 0.004732558 7 7 -0.000101895 0.000300941 -0.027597306 8 8 -0.033232081 -0.000112528 0.014597789 9 8 0.033252968 -0.000230394 0.015950494 10 1 -0.002600357 -0.000062288 0.001038814 11 1 -0.002579536 -0.000010497 -0.001260106 12 35 0.000129485 0.000368323 -0.003908283 13 7 -0.030745188 0.000764076 0.015385819 14 8 0.021989879 0.032638565 0.007110031 15 8 0.007166455 -0.033121224 -0.021758655 16 1 0.002340786 -0.000107007 0.001162655 ------------------------------------------------------------------- Cartesian Forces: Max 0.033252968 RMS 0.012951182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040206534 RMS 0.009344250 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00748 0.00748 0.00864 0.00867 0.01788 Eigenvalues --- 0.01823 0.02154 0.02171 0.02172 0.02211 Eigenvalues --- 0.02214 0.02243 0.02257 0.16000 0.16000 Eigenvalues --- 0.16000 0.19196 0.22378 0.23503 0.24615 Eigenvalues --- 0.24983 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.35494 0.35540 0.35578 Eigenvalues --- 0.35624 0.36646 0.42808 0.42934 0.46601 Eigenvalues --- 0.47016 0.47392 0.47680 0.89060 0.89581 Eigenvalues --- 0.89586 0.89592 RFO step: Lambda=-7.72029213D-03 EMin= 7.47841505D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02502986 RMS(Int)= 0.00060586 Iteration 2 RMS(Cart)= 0.00067186 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62188 -0.00835 0.00000 -0.01722 -0.01722 2.60466 R2 2.62124 -0.00734 0.00000 -0.01526 -0.01526 2.60598 R3 2.04806 -0.00260 0.00000 -0.00717 -0.00717 2.04090 R4 2.63354 -0.00533 0.00000 -0.01109 -0.01109 2.62245 R5 2.76383 0.00174 0.00000 0.00465 0.00465 2.76848 R6 2.63926 -0.00678 0.00000 -0.01428 -0.01428 2.62498 R7 3.55514 -0.00392 0.00000 -0.01965 -0.01965 3.53549 R8 2.62921 -0.00820 0.00000 -0.01711 -0.01711 2.61210 R9 2.04881 -0.00286 0.00000 -0.00788 -0.00788 2.04093 R10 2.62708 -0.00684 0.00000 -0.01438 -0.01438 2.61271 R11 2.04674 -0.00277 0.00000 -0.00761 -0.00761 2.03913 R12 2.78046 -0.00294 0.00000 -0.00810 -0.00810 2.77237 R13 2.33124 -0.03628 0.00000 -0.04015 -0.04015 2.29110 R14 2.33127 -0.03683 0.00000 -0.04076 -0.04076 2.29051 R15 2.33369 -0.03995 0.00000 -0.04447 -0.04447 2.28922 R16 2.33122 -0.04021 0.00000 -0.04449 -0.04449 2.28672 A1 2.05295 -0.00063 0.00000 -0.00297 -0.00297 2.04998 A2 2.11413 0.00052 0.00000 0.00269 0.00269 2.11682 A3 2.11611 0.00011 0.00000 0.00028 0.00028 2.11639 A4 2.13331 -0.00074 0.00000 -0.00250 -0.00250 2.13081 A5 2.03954 0.00001 0.00000 -0.00016 -0.00016 2.03938 A6 2.11033 0.00073 0.00000 0.00266 0.00266 2.11299 A7 2.06624 0.00158 0.00000 0.00686 0.00685 2.07309 A8 2.12843 -0.00053 0.00000 -0.00236 -0.00237 2.12606 A9 2.08796 -0.00104 0.00000 -0.00431 -0.00431 2.08365 A10 2.10888 -0.00185 0.00000 -0.00760 -0.00760 2.10128 A11 2.08007 0.00067 0.00000 0.00229 0.00229 2.08235 A12 2.09424 0.00118 0.00000 0.00531 0.00531 2.09955 A13 2.07140 0.00062 0.00000 0.00260 0.00260 2.07400 A14 2.11763 0.00012 0.00000 0.00124 0.00124 2.11887 A15 2.09413 -0.00073 0.00000 -0.00384 -0.00384 2.09030 A16 2.13329 0.00102 0.00000 0.00355 0.00355 2.13684 A17 2.06892 -0.00069 0.00000 -0.00246 -0.00246 2.06645 A18 2.08096 -0.00033 0.00000 -0.00109 -0.00109 2.07987 A19 2.04493 0.00129 0.00000 0.00501 0.00501 2.04994 A20 2.04654 0.00123 0.00000 0.00478 0.00478 2.05132 A21 2.19172 -0.00252 0.00000 -0.00980 -0.00980 2.18192 A22 2.03482 0.00089 0.00000 0.00335 0.00330 2.03812 A23 2.03791 0.00202 0.00000 0.00772 0.00767 2.04558 A24 2.21027 -0.00292 0.00000 -0.01143 -0.01148 2.19878 D1 -0.02395 -0.00008 0.00000 -0.00318 -0.00317 -0.02712 D2 3.11810 -0.00001 0.00000 -0.00047 -0.00047 3.11763 D3 3.11892 -0.00009 0.00000 -0.00338 -0.00337 3.11555 D4 -0.02222 -0.00002 0.00000 -0.00067 -0.00067 -0.02289 D5 0.01951 0.00010 0.00000 0.00302 0.00302 0.02253 D6 -3.12804 0.00006 0.00000 0.00175 0.00175 -3.12629 D7 -3.12336 0.00010 0.00000 0.00322 0.00322 -3.12014 D8 0.01227 0.00007 0.00000 0.00195 0.00195 0.01423 D9 0.00920 0.00005 0.00000 0.00165 0.00165 0.01085 D10 -3.09646 -0.00013 0.00000 -0.00445 -0.00445 -3.10092 D11 -3.13287 -0.00003 0.00000 -0.00117 -0.00116 -3.13403 D12 0.04466 -0.00020 0.00000 -0.00727 -0.00727 0.03739 D13 1.07766 -0.00113 0.00000 -0.06841 -0.06841 1.00925 D14 -2.04450 -0.00083 0.00000 -0.05000 -0.05001 -2.09451 D15 -2.06349 -0.00106 0.00000 -0.06574 -0.06574 -2.12923 D16 1.09754 -0.00076 0.00000 -0.04733 -0.04733 1.05021 D17 0.01087 0.00001 0.00000 0.00025 0.00025 0.01112 D18 -3.12869 -0.00003 0.00000 -0.00100 -0.00100 -3.12969 D19 3.11739 0.00019 0.00000 0.00624 0.00624 3.12362 D20 -0.02217 0.00015 0.00000 0.00499 0.00499 -0.01719 D21 -0.01509 -0.00001 0.00000 -0.00046 -0.00047 -0.01556 D22 3.13275 -0.00001 0.00000 -0.00056 -0.00056 3.13219 D23 3.12445 0.00003 0.00000 0.00079 0.00079 3.12525 D24 -0.01089 0.00003 0.00000 0.00070 0.00070 -0.01019 D25 -0.00048 -0.00003 0.00000 -0.00117 -0.00117 -0.00165 D26 -3.13608 0.00001 0.00000 0.00011 0.00011 -3.13597 D27 3.13495 -0.00002 0.00000 -0.00106 -0.00106 3.13389 D28 -0.00065 0.00001 0.00000 0.00022 0.00022 -0.00042 D29 -3.12309 -0.00003 0.00000 -0.00258 -0.00258 -3.12567 D30 0.01857 0.00002 0.00000 0.00072 0.00072 0.01929 D31 0.01273 -0.00006 0.00000 -0.00379 -0.00379 0.00894 D32 -3.12879 -0.00001 0.00000 -0.00049 -0.00049 -3.12929 Item Value Threshold Converged? Maximum Force 0.040207 0.000450 NO RMS Force 0.009344 0.000300 NO Maximum Displacement 0.098004 0.001800 NO RMS Displacement 0.024881 0.001200 NO Predicted change in Energy=-3.951897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004155 -0.004690 0.004067 2 6 0 0.005434 -0.000303 1.382388 3 6 0 1.181876 0.002552 2.118454 4 6 0 2.394540 0.014131 1.441068 5 6 0 2.423576 0.035877 0.059279 6 6 0 1.226811 0.027000 -0.632973 7 7 0 1.249139 0.042740 -2.099793 8 8 0 2.333378 0.053473 -2.642207 9 8 0 0.182969 0.047637 -2.676344 10 1 0 3.356146 0.053785 -0.483273 11 1 0 3.315410 0.005230 2.005287 12 35 0 1.175453 -0.056148 3.988423 13 7 0 -1.301045 -0.002885 2.045247 14 8 0 -2.045004 -0.921830 1.781501 15 8 0 -1.554193 0.930518 2.772552 16 1 0 -0.919005 -0.030908 -0.555828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378328 0.000000 3 C 2.420270 1.387738 0.000000 4 C 2.789133 2.389870 1.389079 0.000000 5 C 2.420391 2.756690 2.404815 1.382266 0.000000 6 C 1.379026 2.356732 2.751903 2.380211 1.382584 7 N 2.445090 3.697870 4.218975 3.721621 2.457833 8 O 3.525823 4.649686 4.898208 4.083923 2.703049 9 O 2.686879 4.062896 4.897952 4.673890 3.536112 10 H 3.387737 3.835478 3.391026 2.151592 1.079060 11 H 3.869029 3.368082 2.136535 1.080011 2.140854 12 Br 4.153273 2.857182 1.870902 2.824912 4.123646 13 N 2.422801 1.465017 2.484005 3.744685 4.221182 14 O 2.863471 2.283155 3.373539 4.549886 4.883795 15 O 3.311733 2.287230 2.962269 4.266744 4.897437 16 H 1.079997 2.147604 3.400971 3.869005 3.399362 6 7 8 9 10 6 C 0.000000 7 N 1.467075 0.000000 8 O 2.293951 1.212395 0.000000 9 O 2.294645 1.212086 2.150687 0.000000 10 H 2.134759 2.655700 2.388944 3.857286 0.000000 11 H 3.364987 4.595930 4.750360 5.633086 2.489367 12 Br 4.622430 6.089466 6.731870 6.739059 4.976301 13 N 3.682908 4.866917 5.931647 4.949573 5.299628 14 O 4.175492 5.181333 6.300050 5.077018 5.937461 15 O 4.488645 5.690920 6.723246 5.786855 5.956550 16 H 2.147983 2.662724 3.864983 2.391047 4.276605 11 12 13 14 15 11 H 0.000000 12 Br 2.918220 0.000000 13 N 4.616635 3.148303 0.000000 14 O 5.444589 3.998906 1.211403 0.000000 15 O 5.015764 3.146875 1.210082 2.157377 0.000000 16 H 4.948826 5.003760 2.629131 2.743122 3.522204 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228524 0.847018 0.007602 2 6 0 -0.136943 0.659321 0.015176 3 6 0 -0.707258 -0.605690 -0.002317 4 6 0 0.127835 -1.715644 -0.015061 5 6 0 1.500962 -1.557987 0.002916 6 6 0 2.025089 -0.278656 0.014872 7 7 0 3.481531 -0.102747 0.026772 8 8 0 4.165533 -1.103709 0.015905 9 8 0 3.908734 1.031314 0.050320 10 1 0 2.164640 -2.408811 0.002067 11 1 0 -0.306804 -2.704024 -0.039916 12 35 0 -2.561205 -0.851077 -0.056529 13 7 0 -0.970277 1.864012 0.038641 14 8 0 -0.813939 2.653459 -0.866803 15 8 0 -1.720590 1.999410 0.978320 16 1 0 1.658399 1.837723 -0.002604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1320970 0.3573858 0.2799599 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1074.8789998977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 2.96D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001536 0.000916 0.000369 Ang= -0.21 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.86516204 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174122 -0.000681456 -0.000102399 2 6 0.002873786 -0.000565868 -0.000343631 3 6 -0.000423065 0.000886460 -0.000762555 4 6 0.001272490 0.000011302 0.000506410 5 6 -0.000172568 -0.000067063 -0.000115296 6 6 0.000185060 -0.000039055 0.002040244 7 7 0.000265994 0.000663107 -0.011006534 8 8 -0.003093840 -0.000225048 0.003672244 9 8 0.003058540 -0.000245254 0.003808782 10 1 0.000060222 -0.000007457 -0.000327766 11 1 -0.000130432 -0.000074069 0.000124510 12 35 0.000517369 -0.000106946 0.001805592 13 7 -0.012022077 0.001827530 0.003377128 14 8 0.004453500 0.002886407 -0.000190478 15 8 0.003311159 -0.004087536 -0.002333689 16 1 0.000017983 -0.000175053 -0.000152560 ------------------------------------------------------------------- Cartesian Forces: Max 0.012022077 RMS 0.002922224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005245524 RMS 0.001522720 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.32D-03 DEPred=-3.95D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.0454D-01 4.6252D-01 Trust test= 1.09D+00 RLast= 1.54D-01 DXMaxT set to 4.63D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00748 0.00748 0.00837 0.00894 0.01789 Eigenvalues --- 0.01823 0.02154 0.02171 0.02173 0.02211 Eigenvalues --- 0.02214 0.02243 0.02257 0.15990 0.16000 Eigenvalues --- 0.16000 0.19375 0.22381 0.23515 0.24576 Eigenvalues --- 0.24932 0.24993 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25600 0.35322 0.35520 0.35595 Eigenvalues --- 0.35929 0.36317 0.42781 0.42876 0.46601 Eigenvalues --- 0.47148 0.47670 0.49114 0.78788 0.89205 Eigenvalues --- 0.89583 0.89596 RFO step: Lambda=-8.52677649D-04 EMin= 7.47735486D-03 Quartic linear search produced a step of 0.09735. Iteration 1 RMS(Cart)= 0.03382928 RMS(Int)= 0.00290656 Iteration 2 RMS(Cart)= 0.00257631 RMS(Int)= 0.00107978 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00107978 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60466 0.00117 -0.00168 0.00271 0.00103 2.60570 R2 2.60598 0.00072 -0.00149 0.00155 0.00006 2.60604 R3 2.04090 0.00007 -0.00070 0.00022 -0.00047 2.04043 R4 2.62245 0.00133 -0.00108 0.00323 0.00215 2.62459 R5 2.76848 0.00417 0.00045 0.01244 0.01290 2.78138 R6 2.62498 0.00114 -0.00139 0.00278 0.00139 2.62637 R7 3.53549 0.00180 -0.00191 0.01044 0.00853 3.54402 R8 2.61210 0.00103 -0.00167 0.00237 0.00071 2.61281 R9 2.04093 -0.00005 -0.00077 -0.00013 -0.00089 2.04003 R10 2.61271 0.00026 -0.00140 0.00049 -0.00091 2.61179 R11 2.03913 0.00022 -0.00074 0.00069 -0.00005 2.03908 R12 2.77237 0.00354 -0.00079 0.01089 0.01010 2.78247 R13 2.29110 -0.00443 -0.00391 -0.00555 -0.00946 2.28164 R14 2.29051 -0.00448 -0.00397 -0.00562 -0.00959 2.28092 R15 2.28922 -0.00489 -0.00433 -0.00616 -0.01049 2.27873 R16 2.28672 -0.00525 -0.00433 -0.00656 -0.01089 2.27583 A1 2.04998 0.00062 -0.00029 0.00284 0.00255 2.05252 A2 2.11682 -0.00018 0.00026 -0.00058 -0.00032 2.11650 A3 2.11639 -0.00043 0.00003 -0.00226 -0.00223 2.11416 A4 2.13081 -0.00041 -0.00024 -0.00161 -0.00186 2.12895 A5 2.03938 -0.00082 -0.00002 -0.00367 -0.00369 2.03569 A6 2.11299 0.00123 0.00026 0.00529 0.00555 2.11854 A7 2.07309 -0.00023 0.00067 -0.00082 -0.00016 2.07294 A8 2.12606 0.00108 -0.00023 0.00457 0.00434 2.13040 A9 2.08365 -0.00085 -0.00042 -0.00388 -0.00430 2.07935 A10 2.10128 0.00007 -0.00074 0.00041 -0.00033 2.10095 A11 2.08235 -0.00019 0.00022 -0.00126 -0.00103 2.08132 A12 2.09955 0.00012 0.00052 0.00085 0.00136 2.10092 A13 2.07400 0.00036 0.00025 0.00136 0.00161 2.07562 A14 2.11887 0.00010 0.00012 0.00118 0.00130 2.12017 A15 2.09030 -0.00046 -0.00037 -0.00255 -0.00292 2.08738 A16 2.13684 -0.00041 0.00035 -0.00226 -0.00192 2.13493 A17 2.06645 0.00032 -0.00024 0.00165 0.00141 2.06787 A18 2.07987 0.00008 -0.00011 0.00060 0.00049 2.08036 A19 2.04994 -0.00141 0.00049 -0.00615 -0.00602 2.04392 A20 2.05132 -0.00148 0.00047 -0.00646 -0.00636 2.04496 A21 2.18192 0.00290 -0.00095 0.01276 0.01145 2.19337 A22 2.03812 -0.00178 0.00032 -0.00566 -0.01058 2.02754 A23 2.04558 -0.00115 0.00075 -0.00292 -0.00741 2.03817 A24 2.19878 0.00299 -0.00112 0.01528 0.00886 2.20764 D1 -0.02712 -0.00006 -0.00031 -0.00256 -0.00286 -0.02998 D2 3.11763 -0.00007 -0.00005 -0.00331 -0.00335 3.11427 D3 3.11555 -0.00007 -0.00033 -0.00274 -0.00307 3.11248 D4 -0.02289 -0.00007 -0.00007 -0.00350 -0.00356 -0.02645 D5 0.02253 0.00009 0.00029 0.00368 0.00397 0.02650 D6 -3.12629 0.00006 0.00017 0.00246 0.00263 -3.12366 D7 -3.12014 0.00009 0.00031 0.00387 0.00418 -3.11596 D8 0.01423 0.00007 0.00019 0.00265 0.00284 0.01707 D9 0.01085 -0.00001 0.00016 -0.00064 -0.00048 0.01037 D10 -3.10092 0.00009 -0.00043 0.00446 0.00403 -3.09689 D11 -3.13403 -0.00001 -0.00011 0.00013 0.00001 -3.13402 D12 0.03739 0.00009 -0.00071 0.00522 0.00452 0.04191 D13 1.00925 0.00001 -0.00666 0.02230 0.01527 1.02452 D14 -2.09451 -0.00152 -0.00487 -0.15840 -0.16290 -2.25741 D15 -2.12923 0.00001 -0.00640 0.02157 0.01480 -2.11443 D16 1.05021 -0.00153 -0.00461 -0.15913 -0.16337 0.88683 D17 0.01112 0.00005 0.00002 0.00280 0.00282 0.01394 D18 -3.12969 0.00006 -0.00010 0.00349 0.00339 -3.12630 D19 3.12362 -0.00002 0.00061 -0.00202 -0.00141 3.12222 D20 -0.01719 0.00000 0.00049 -0.00133 -0.00084 -0.01803 D21 -0.01556 -0.00004 -0.00005 -0.00177 -0.00181 -0.01737 D22 3.13219 -0.00002 -0.00005 -0.00101 -0.00106 3.13113 D23 3.12525 -0.00005 0.00008 -0.00247 -0.00239 3.12286 D24 -0.01019 -0.00003 0.00007 -0.00171 -0.00164 -0.01183 D25 -0.00165 -0.00003 -0.00011 -0.00155 -0.00166 -0.00331 D26 -3.13597 -0.00001 0.00001 -0.00032 -0.00031 -3.13628 D27 3.13389 -0.00005 -0.00010 -0.00228 -0.00238 3.13151 D28 -0.00042 -0.00002 0.00002 -0.00106 -0.00104 -0.00146 D29 -3.12567 0.00017 -0.00025 0.02257 0.02232 -3.10335 D30 0.01929 -0.00018 0.00007 -0.02502 -0.02494 -0.00566 D31 0.00894 0.00015 -0.00037 0.02139 0.02101 0.02995 D32 -3.12929 -0.00021 -0.00005 -0.02621 -0.02625 3.12765 Item Value Threshold Converged? Maximum Force 0.005246 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.186859 0.001800 NO RMS Displacement 0.033624 0.001200 NO Predicted change in Energy=-5.170238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003049 0.004791 -0.006434 2 6 0 -0.003595 0.014820 1.372388 3 6 0 1.170929 0.016424 2.113645 4 6 0 2.386801 0.020257 1.440427 5 6 0 2.420660 0.039050 0.058330 6 6 0 1.227792 0.032898 -0.639692 7 7 0 1.256946 0.045998 -2.111766 8 8 0 2.342181 0.029532 -2.640716 9 8 0 0.194534 0.025112 -2.684238 10 1 0 3.354419 0.051949 -0.482261 11 1 0 3.304507 0.007123 2.008799 12 35 0 1.165220 -0.040983 3.988171 13 7 0 -1.322393 0.020295 2.025886 14 8 0 -2.049061 -0.905964 1.764971 15 8 0 -1.505491 0.858093 2.871434 16 1 0 -0.916857 -0.023219 -0.571094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378875 0.000000 3 C 2.420499 1.388875 0.000000 4 C 2.788534 2.391370 1.389813 0.000000 5 C 2.418721 2.757599 2.405548 1.382639 0.000000 6 C 1.379058 2.359048 2.753973 2.381250 1.382102 7 N 2.450791 3.705302 4.226389 3.727641 2.462436 8 O 3.523009 4.648428 4.896524 4.081397 2.700203 9 O 2.684718 4.061474 4.896234 4.671072 3.532352 10 H 3.385309 3.836321 3.392288 2.152677 1.079032 11 H 3.867918 3.368771 2.136172 1.079538 2.141619 12 Br 4.160482 2.865583 1.875413 2.826129 4.126280 13 N 2.426389 1.471841 2.494869 3.755114 4.228720 14 O 2.859809 2.277256 3.367597 4.543136 4.876893 15 O 3.359456 2.283405 2.906179 4.230802 4.898882 16 H 1.079747 2.147701 3.401213 3.868109 3.396921 6 7 8 9 10 6 C 0.000000 7 N 1.472421 0.000000 8 O 2.290408 1.207392 0.000000 9 O 2.290819 1.207012 2.148092 0.000000 10 H 2.132531 2.656071 2.384126 3.851531 0.000000 11 H 3.365696 4.601420 4.748111 5.629995 2.491963 12 Br 4.628875 6.101246 6.732930 6.742969 4.978553 13 N 3.689025 4.875839 5.933495 4.948369 5.307011 14 O 4.171527 5.183146 6.290329 5.069130 5.930029 15 O 4.525460 5.755244 6.773100 5.869364 5.959518 16 H 2.146480 2.665310 3.861016 2.388075 4.272861 11 12 13 14 15 11 H 0.000000 12 Br 2.914922 0.000000 13 N 4.626950 3.168996 0.000000 14 O 5.436347 4.002801 1.205852 0.000000 15 O 4.960279 3.031194 1.204318 2.152121 0.000000 16 H 4.947392 5.012211 2.628813 2.741956 3.601972 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237194 0.852826 0.026616 2 6 0 -0.129198 0.667820 0.032999 3 6 0 -0.700272 -0.597850 0.002569 4 6 0 0.135179 -1.708237 -0.022777 5 6 0 1.508615 -1.550459 -0.001032 6 6 0 2.034323 -0.272513 0.025199 7 7 0 3.496207 -0.097444 0.041622 8 8 0 4.170640 -1.098000 -0.001081 9 8 0 3.915674 1.034308 0.049447 10 1 0 2.173577 -2.400193 -0.010480 11 1 0 -0.300338 -2.695291 -0.060906 12 35 0 -2.557495 -0.850836 -0.059858 13 7 0 -0.959397 1.882600 0.070331 14 8 0 -0.802604 2.661974 -0.836350 15 8 0 -1.821500 1.925035 0.910189 16 1 0 1.668697 1.842598 0.023660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1486682 0.3561837 0.2793604 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1076.1641459433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.01D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002686 0.001220 -0.001629 Ang= -0.39 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.86372416 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0019 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001091302 -0.000252464 -0.000345142 2 6 -0.001661413 0.004305406 -0.006638958 3 6 -0.001419000 0.000974966 0.001678987 4 6 0.000004352 -0.000426568 0.000069772 5 6 0.000184279 0.000208865 -0.000293287 6 6 -0.000300111 0.001599518 0.001480777 7 7 0.000248330 -0.007498925 0.000484650 8 8 0.002201101 0.002685342 -0.001380423 9 8 -0.002244499 0.002657248 -0.001504952 10 1 0.000300258 0.000075653 -0.000082710 11 1 0.000107439 -0.000085922 0.000224011 12 35 0.001711676 -0.000321660 0.000115092 13 7 0.012883186 -0.013559320 0.019268019 14 8 -0.007280919 0.001836491 -0.008553309 15 8 -0.005509107 0.007755522 -0.004439671 16 1 -0.000316876 0.000045847 -0.000082854 ------------------------------------------------------------------- Cartesian Forces: Max 0.019268019 RMS 0.004844983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010716991 RMS 0.002790211 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.44D-03 DEPred=-5.17D-04 R=-2.78D+00 Trust test=-2.78D+00 RLast= 2.40D-01 DXMaxT set to 2.31D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79476. Iteration 1 RMS(Cart)= 0.02650105 RMS(Int)= 0.00169710 Iteration 2 RMS(Cart)= 0.00164496 RMS(Int)= 0.00017567 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00017566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60570 0.00122 -0.00082 0.00000 -0.00082 2.60487 R2 2.60604 0.00016 -0.00005 0.00000 -0.00005 2.60599 R3 2.04043 0.00031 0.00038 0.00000 0.00038 2.04080 R4 2.62459 0.00166 -0.00171 0.00000 -0.00171 2.62289 R5 2.78138 0.00268 -0.01025 0.00000 -0.01025 2.77113 R6 2.62637 0.00071 -0.00110 0.00000 -0.00110 2.62526 R7 3.54402 0.00012 -0.00678 0.00000 -0.00678 3.53724 R8 2.61281 0.00054 -0.00056 0.00000 -0.00056 2.61225 R9 2.04003 0.00021 0.00071 0.00000 0.00071 2.04074 R10 2.61179 0.00001 0.00072 0.00000 0.00072 2.61252 R11 2.03908 0.00030 0.00004 0.00000 0.00004 2.03912 R12 2.78247 0.00239 -0.00803 0.00000 -0.00803 2.77444 R13 2.28164 0.00253 0.00752 0.00000 0.00752 2.28915 R14 2.28092 0.00266 0.00762 0.00000 0.00762 2.28854 R15 2.27873 0.00482 0.00834 0.00000 0.00834 2.28707 R16 2.27583 0.00312 0.00866 0.00000 0.00866 2.28449 A1 2.05252 0.00102 -0.00202 0.00000 -0.00202 2.05050 A2 2.11650 -0.00062 0.00025 0.00000 0.00025 2.11675 A3 2.11416 -0.00040 0.00177 0.00000 0.00177 2.11593 A4 2.12895 -0.00068 0.00148 0.00000 0.00148 2.13043 A5 2.03569 -0.00093 0.00293 0.00000 0.00293 2.03862 A6 2.11854 0.00162 -0.00441 0.00000 -0.00441 2.11413 A7 2.07294 -0.00082 0.00012 0.00000 0.00012 2.07306 A8 2.13040 0.00347 -0.00345 0.00000 -0.00345 2.12695 A9 2.07935 -0.00267 0.00342 0.00000 0.00342 2.08277 A10 2.10095 0.00098 0.00026 0.00000 0.00026 2.10121 A11 2.08132 -0.00061 0.00082 0.00000 0.00082 2.08214 A12 2.10092 -0.00037 -0.00108 0.00000 -0.00108 2.09983 A13 2.07562 -0.00008 -0.00128 0.00000 -0.00128 2.07433 A14 2.12017 -0.00003 -0.00104 0.00000 -0.00104 2.11914 A15 2.08738 0.00010 0.00232 0.00000 0.00232 2.08970 A16 2.13493 -0.00042 0.00152 0.00000 0.00152 2.13645 A17 2.06787 0.00030 -0.00112 0.00000 -0.00112 2.06674 A18 2.08036 0.00012 -0.00039 0.00000 -0.00039 2.07997 A19 2.04392 0.00037 0.00479 0.00000 0.00485 2.04876 A20 2.04496 0.00027 0.00505 0.00000 0.00511 2.05007 A21 2.19337 -0.00041 -0.00910 0.00000 -0.00904 2.18433 A22 2.02754 0.00065 0.00841 0.00000 0.00927 2.03681 A23 2.03817 0.00316 0.00589 0.00000 0.00675 2.04492 A24 2.20764 -0.00089 -0.00704 0.00000 -0.00618 2.20146 D1 -0.02998 0.00005 0.00228 0.00000 0.00228 -0.02771 D2 3.11427 0.00036 0.00266 0.00000 0.00266 3.11694 D3 3.11248 -0.00007 0.00244 0.00000 0.00244 3.11492 D4 -0.02645 0.00024 0.00283 0.00000 0.00283 -0.02362 D5 0.02650 -0.00009 -0.00316 0.00000 -0.00316 0.02334 D6 -3.12366 -0.00009 -0.00209 0.00000 -0.00209 -3.12575 D7 -3.11596 0.00003 -0.00332 0.00000 -0.00332 -3.11928 D8 0.01707 0.00003 -0.00226 0.00000 -0.00226 0.01481 D9 0.01037 -0.00007 0.00038 0.00000 0.00038 0.01075 D10 -3.09689 0.00044 -0.00320 0.00000 -0.00320 -3.10009 D11 -3.13402 -0.00039 -0.00001 0.00000 -0.00001 -3.13403 D12 0.04191 0.00011 -0.00360 0.00000 -0.00360 0.03832 D13 1.02452 -0.01072 -0.01213 0.00000 -0.01213 1.01238 D14 -2.25741 0.00991 0.12947 0.00000 0.12947 -2.12794 D15 -2.11443 -0.01041 -0.01176 0.00000 -0.01176 -2.12619 D16 0.88683 0.01021 0.12984 0.00000 0.12984 1.01668 D17 0.01394 0.00010 -0.00224 0.00000 -0.00224 0.01170 D18 -3.12630 0.00014 -0.00270 0.00000 -0.00270 -3.12900 D19 3.12222 -0.00027 0.00112 0.00000 0.00112 3.12333 D20 -0.01803 -0.00023 0.00067 0.00000 0.00066 -0.01736 D21 -0.01737 -0.00015 0.00144 0.00000 0.00144 -0.01593 D22 3.13113 -0.00003 0.00084 0.00000 0.00084 3.13197 D23 3.12286 -0.00018 0.00190 0.00000 0.00190 3.12476 D24 -0.01183 -0.00006 0.00130 0.00000 0.00130 -0.01053 D25 -0.00331 0.00014 0.00132 0.00000 0.00132 -0.00199 D26 -3.13628 0.00014 0.00025 0.00000 0.00025 -3.13603 D27 3.13151 0.00002 0.00189 0.00000 0.00189 3.13340 D28 -0.00146 0.00002 0.00082 0.00000 0.00082 -0.00064 D29 -3.10335 -0.00278 -0.01774 0.00000 -0.01774 -3.12109 D30 -0.00566 0.00276 0.01983 0.00000 0.01983 0.01417 D31 0.02995 -0.00278 -0.01670 0.00000 -0.01670 0.01325 D32 3.12765 0.00276 0.02087 0.00000 0.02086 -3.13468 Item Value Threshold Converged? Maximum Force 0.010717 0.000450 NO RMS Force 0.002790 0.000300 NO Maximum Displacement 0.146524 0.001800 NO RMS Displacement 0.026718 0.001200 NO Predicted change in Energy=-1.441525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003997 -0.002931 0.001777 2 6 0 0.003600 0.002569 1.380206 3 6 0 1.179625 0.005271 2.117378 4 6 0 2.392974 0.015413 1.440887 5 6 0 2.423046 0.036600 0.059034 6 6 0 1.227102 0.028175 -0.634445 7 7 0 1.250876 0.043425 -2.102345 8 8 0 2.335371 0.048702 -2.642026 9 8 0 0.185485 0.042928 -2.678166 10 1 0 3.355878 0.053597 -0.483084 11 1 0 3.313180 0.005723 2.005990 12 35 0 1.173291 -0.053219 3.988281 13 7 0 -1.305437 0.001477 2.041116 14 8 0 -2.046452 -0.918663 1.778481 15 8 0 -1.544423 0.916706 2.793897 16 1 0 -0.918474 -0.029598 -0.559132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378440 0.000000 3 C 2.420318 1.387971 0.000000 4 C 2.789011 2.390178 1.389229 0.000000 5 C 2.420049 2.756877 2.404965 1.382342 0.000000 6 C 1.379033 2.357208 2.752328 2.380425 1.382485 7 N 2.446259 3.699395 4.220497 3.722857 2.458778 8 O 3.525289 4.649477 4.897914 4.083455 2.702510 9 O 2.686473 4.062647 4.897651 4.673367 3.535390 10 H 3.387240 3.835651 3.391285 2.151815 1.079054 11 H 3.868802 3.368224 2.136460 1.079914 2.141011 12 Br 4.154755 2.858906 1.871828 2.825164 4.124189 13 N 2.423539 1.466418 2.486235 3.746827 4.222732 14 O 2.863492 2.282544 3.372844 4.549172 4.883179 15 O 3.322540 2.287038 2.951072 4.259819 4.898455 16 H 1.079946 2.147624 3.401021 3.868822 3.398862 6 7 8 9 10 6 C 0.000000 7 N 1.468172 0.000000 8 O 2.293265 1.211368 0.000000 9 O 2.293901 1.211044 2.150198 0.000000 10 H 2.134302 2.655776 2.387989 3.856150 0.000000 11 H 3.365133 4.597057 4.749948 5.632511 2.489900 12 Br 4.623756 6.091887 6.732146 6.739920 4.976766 13 N 3.684168 4.868754 5.932077 4.949363 5.301147 14 O 4.175508 5.182547 6.298972 5.076210 5.936761 15 O 4.497150 5.705217 6.734648 5.805131 5.957895 16 H 2.147675 2.663253 3.864206 2.390459 4.275838 11 12 13 14 15 11 H 0.000000 12 Br 2.917546 0.000000 13 N 4.618752 3.152545 0.000000 14 O 5.443519 3.999870 1.210264 0.000000 15 O 5.004696 3.123024 1.208899 2.156776 0.000000 16 H 4.948534 5.005498 2.629067 2.743575 3.539789 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230341 0.848321 0.011357 2 6 0 -0.135297 0.661032 0.018614 3 6 0 -0.705632 -0.604188 -0.001438 4 6 0 0.129653 -1.714155 -0.016599 5 6 0 1.502826 -1.556321 0.002223 6 6 0 2.027142 -0.277204 0.017011 7 7 0 3.484681 -0.101305 0.029915 8 8 0 4.166881 -1.102164 0.012661 9 8 0 3.910224 1.032331 0.050148 10 1 0 2.166857 -2.406858 -0.000262 11 1 0 -0.305061 -2.702326 -0.044106 12 35 0 -2.560226 -0.851346 -0.057414 13 7 0 -0.968125 1.867720 0.044730 14 8 0 -0.812409 2.655639 -0.860629 15 8 0 -1.742752 1.983892 0.965542 16 1 0 1.660446 1.838885 0.002566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1353064 0.3571163 0.2798201 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1075.0988204077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 2.97D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000583 0.000267 -0.000407 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002105 -0.000953 0.001223 Ang= 0.30 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(RM062X) = -3214.86525864 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076519 -0.000605084 -0.000145993 2 6 0.001791190 0.000331106 -0.001601343 3 6 -0.000620859 0.000908340 -0.000252430 4 6 0.001004229 -0.000075095 0.000428660 5 6 -0.000107471 -0.000010781 -0.000161507 6 6 0.000093603 0.000299293 0.001902745 7 7 0.000273687 -0.001053632 -0.008680130 8 8 -0.002053701 0.000396924 0.002657150 9 8 0.002007586 0.000373856 0.002749162 10 1 0.000109636 0.000009154 -0.000278212 11 1 -0.000081775 -0.000076525 0.000145278 12 35 0.000678776 -0.000129416 0.001426366 13 7 -0.007034942 -0.001120100 0.007032202 14 8 0.002275532 0.002845427 -0.001934767 15 8 0.001638354 -0.001959022 -0.003147599 16 1 -0.000050363 -0.000134444 -0.000139583 ------------------------------------------------------------------- Cartesian Forces: Max 0.008680130 RMS 0.002275398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003764712 RMS 0.001218945 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.00748 0.00757 0.01788 0.01822 Eigenvalues --- 0.02151 0.02166 0.02171 0.02211 0.02213 Eigenvalues --- 0.02240 0.02255 0.10395 0.15903 0.16000 Eigenvalues --- 0.16005 0.17799 0.20626 0.22433 0.23639 Eigenvalues --- 0.24623 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25017 0.25779 0.32993 0.35499 0.35546 Eigenvalues --- 0.35630 0.36144 0.42699 0.42881 0.46603 Eigenvalues --- 0.46948 0.47298 0.47681 0.80350 0.89228 Eigenvalues --- 0.89584 0.89624 RFO step: Lambda=-1.16416511D-03 EMin= 5.93385712D-03 Quartic linear search produced a step of 0.00205. Iteration 1 RMS(Cart)= 0.04993766 RMS(Int)= 0.00324866 Iteration 2 RMS(Cart)= 0.00331883 RMS(Int)= 0.00005516 Iteration 3 RMS(Cart)= 0.00001044 RMS(Int)= 0.00005450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60487 0.00117 0.00000 0.00603 0.00603 2.61091 R2 2.60599 0.00062 0.00000 0.00330 0.00330 2.60929 R3 2.04080 0.00012 0.00000 0.00064 0.00064 2.04144 R4 2.62289 0.00129 0.00000 0.00704 0.00704 2.62993 R5 2.77113 0.00366 0.00001 0.02601 0.02602 2.79715 R6 2.62526 0.00103 0.00000 0.00595 0.00596 2.63122 R7 3.53724 0.00142 0.00000 0.02107 0.02107 3.55831 R8 2.61225 0.00095 0.00000 0.00515 0.00515 2.61740 R9 2.04074 0.00001 0.00000 -0.00012 -0.00012 2.04062 R10 2.61252 0.00023 0.00000 0.00108 0.00108 2.61360 R11 2.03912 0.00024 0.00000 0.00158 0.00158 2.04070 R12 2.77444 0.00328 0.00000 0.02332 0.02333 2.79777 R13 2.28915 -0.00304 0.00000 -0.01054 -0.01055 2.27861 R14 2.28854 -0.00306 0.00000 -0.01066 -0.01066 2.27788 R15 2.28707 -0.00314 0.00000 -0.01153 -0.01153 2.27554 R16 2.28449 -0.00376 0.00000 -0.01269 -0.01269 2.27180 A1 2.05050 0.00066 0.00000 0.00639 0.00638 2.05688 A2 2.11675 -0.00025 0.00000 -0.00160 -0.00160 2.11515 A3 2.11593 -0.00041 0.00000 -0.00478 -0.00478 2.11115 A4 2.13043 -0.00041 0.00000 -0.00353 -0.00353 2.12690 A5 2.03862 -0.00069 0.00000 -0.00750 -0.00751 2.03112 A6 2.11413 0.00110 0.00000 0.01103 0.01103 2.12516 A7 2.07306 -0.00033 0.00000 -0.00216 -0.00217 2.07089 A8 2.12695 0.00141 0.00000 0.01114 0.01111 2.13806 A9 2.08277 -0.00109 0.00000 -0.00929 -0.00932 2.07345 A10 2.10121 0.00022 0.00000 0.00146 0.00146 2.10267 A11 2.08214 -0.00026 0.00000 -0.00301 -0.00301 2.07913 A12 2.09983 0.00004 0.00000 0.00155 0.00155 2.10138 A13 2.07433 0.00028 0.00000 0.00264 0.00263 2.07697 A14 2.11914 0.00007 0.00000 0.00239 0.00239 2.12153 A15 2.08970 -0.00035 0.00000 -0.00504 -0.00504 2.08466 A16 2.13645 -0.00041 0.00000 -0.00498 -0.00499 2.13146 A17 2.06674 0.00032 0.00000 0.00362 0.00363 2.07037 A18 2.07997 0.00009 0.00000 0.00134 0.00134 2.08131 A19 2.04876 -0.00107 0.00000 -0.01236 -0.01249 2.03627 A20 2.05007 -0.00115 0.00000 -0.01306 -0.01320 2.03688 A21 2.18433 0.00223 0.00000 0.02559 0.02546 2.20979 A22 2.03681 -0.00155 0.00000 -0.01647 -0.01669 2.02012 A23 2.04492 -0.00072 0.00000 -0.00983 -0.01004 2.03487 A24 2.20146 0.00227 0.00001 0.02625 0.02604 2.22750 D1 -0.02771 -0.00004 0.00000 -0.00508 -0.00507 -0.03278 D2 3.11694 0.00001 0.00000 -0.00392 -0.00391 3.11302 D3 3.11492 -0.00007 0.00000 -0.00641 -0.00641 3.10851 D4 -0.02362 -0.00002 0.00000 -0.00525 -0.00525 -0.02887 D5 0.02334 0.00005 0.00000 0.00682 0.00682 0.03016 D6 -3.12575 0.00003 0.00000 0.00426 0.00427 -3.12148 D7 -3.11928 0.00008 0.00000 0.00815 0.00816 -3.11113 D8 0.01481 0.00006 0.00000 0.00560 0.00560 0.02041 D9 0.01075 -0.00002 0.00000 -0.00138 -0.00140 0.00935 D10 -3.10009 0.00014 0.00000 0.01076 0.01082 -3.08928 D11 -3.13403 -0.00008 0.00000 -0.00262 -0.00264 -3.13667 D12 0.03832 0.00008 0.00000 0.00952 0.00957 0.04788 D13 1.01238 -0.00214 0.00001 -0.16677 -0.16677 0.84561 D14 -2.12794 0.00070 -0.00007 -0.13100 -0.13107 -2.25901 D15 -2.12619 -0.00209 0.00001 -0.16560 -0.16559 -2.29178 D16 1.01668 0.00075 -0.00007 -0.12983 -0.12990 0.88678 D17 0.01170 0.00006 0.00000 0.00623 0.00622 0.01792 D18 -3.12900 0.00007 0.00000 0.00768 0.00767 -3.12133 D19 3.12333 -0.00005 0.00000 -0.00523 -0.00517 3.11817 D20 -0.01736 -0.00004 0.00000 -0.00377 -0.00372 -0.02109 D21 -0.01593 -0.00006 0.00000 -0.00464 -0.00462 -0.02055 D22 3.13197 -0.00002 0.00000 -0.00224 -0.00223 3.12974 D23 3.12476 -0.00007 0.00000 -0.00611 -0.00609 3.11867 D24 -0.01053 -0.00004 0.00000 -0.00371 -0.00370 -0.01423 D25 -0.00199 0.00000 0.00000 -0.00203 -0.00202 -0.00402 D26 -3.13603 0.00002 0.00000 0.00054 0.00053 -3.13550 D27 3.13340 -0.00003 0.00000 -0.00435 -0.00434 3.12906 D28 -0.00064 -0.00001 0.00000 -0.00179 -0.00178 -0.00242 D29 -3.12109 -0.00043 0.00001 -0.01729 -0.01728 -3.13837 D30 0.01417 0.00041 -0.00001 0.01168 0.01167 0.02584 D31 0.01325 -0.00045 0.00001 -0.01979 -0.01978 -0.00653 D32 -3.13468 0.00039 -0.00001 0.00918 0.00917 -3.12551 Item Value Threshold Converged? Maximum Force 0.003765 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.254185 0.001800 NO RMS Displacement 0.049922 0.001200 NO Predicted change in Energy=-6.384461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006240 -0.017390 0.008418 2 6 0 0.003913 0.002994 1.389899 3 6 0 1.184652 0.020290 2.126362 4 6 0 2.397749 0.028227 1.442945 5 6 0 2.423788 0.040436 0.058177 6 6 0 1.227274 0.019761 -0.635201 7 7 0 1.248848 0.024800 -2.115551 8 8 0 2.333770 0.054194 -2.640910 9 8 0 0.180031 0.023460 -2.672885 10 1 0 3.354388 0.057639 -0.489411 11 1 0 3.318694 0.022530 2.006773 12 35 0 1.204107 -0.034871 4.008431 13 7 0 -1.323245 -0.000126 2.045333 14 8 0 -2.102863 -0.825420 1.643972 15 8 0 -1.511431 0.840902 2.883487 16 1 0 -0.916274 -0.061249 -0.551992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381633 0.000000 3 C 2.423997 1.391698 0.000000 4 C 2.789133 2.394557 1.392381 0.000000 5 C 2.418751 2.762369 2.411070 1.385067 0.000000 6 C 1.380779 2.365994 2.761892 2.385115 1.383057 7 N 2.461117 3.720016 4.242401 3.739369 2.470995 8 O 3.527246 4.655994 4.903928 4.084438 2.700622 9 O 2.687240 4.066651 4.903269 4.675292 3.534605 10 H 3.385788 3.841937 3.398738 2.156392 1.079891 11 H 3.868769 3.371749 2.137392 1.079850 2.144343 12 Br 4.175559 2.880731 1.882978 2.830279 4.134949 13 N 2.432458 1.480186 2.509289 3.769546 4.241544 14 O 2.788595 2.278009 3.428656 4.585263 4.873912 15 O 3.362441 2.286736 2.918134 4.244678 4.910099 16 H 1.080285 2.149841 3.405015 3.869177 3.396860 6 7 8 9 10 6 C 0.000000 7 N 1.480515 0.000000 8 O 2.290936 1.205787 0.000000 9 O 2.291045 1.205401 2.154196 0.000000 10 H 2.132441 2.660584 2.381306 3.852956 0.000000 11 H 3.369581 4.612789 4.751003 5.634750 2.496687 12 Br 4.644011 6.124436 6.745206 6.759595 4.986266 13 N 3.700109 4.891752 5.944543 4.951967 5.320575 14 O 4.122957 5.107920 6.230381 4.956557 5.925597 15 O 4.533866 5.768495 6.776684 5.865367 5.972113 16 H 2.146692 2.672054 3.865190 2.388984 4.272775 11 12 13 14 15 11 H 0.000000 12 Br 2.912286 0.000000 13 N 4.642155 3.200386 0.000000 14 O 5.499448 4.141460 1.204161 0.000000 15 O 4.976793 3.067022 1.202184 2.159357 0.000000 16 H 4.948662 5.029332 2.629727 2.610404 3.601473 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236585 0.838876 0.003053 2 6 0 -0.134367 0.667960 0.016868 3 6 0 -0.717354 -0.595657 0.002032 4 6 0 0.112445 -1.713614 -0.016140 5 6 0 1.489569 -1.566609 0.002069 6 6 0 2.027842 -0.292649 0.013703 7 7 0 3.499249 -0.129088 0.025312 8 8 0 4.156160 -1.140206 0.030936 9 8 0 3.918490 1.000730 0.052529 10 1 0 2.149248 -2.421583 -0.000648 11 1 0 -0.331726 -2.697405 -0.046842 12 35 0 -2.582104 -0.848904 -0.062602 13 7 0 -0.950681 1.902429 0.042751 14 8 0 -0.648586 2.746198 -0.761486 15 8 0 -1.807242 1.963575 0.884066 16 1 0 1.677255 1.825016 -0.015765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1256814 0.3560591 0.2770800 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.6311895464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.09D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003321 0.002166 0.004591 Ang= -0.70 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.86555215 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238809 -0.000288735 -0.000203663 2 6 0.001596599 -0.000510113 0.000601136 3 6 -0.000877106 0.000294826 0.000185313 4 6 -0.001470681 0.000156158 -0.000314230 5 6 -0.000256495 -0.000127641 0.000393186 6 6 -0.000670662 -0.001098185 0.002056613 7 7 -0.000410044 0.003579239 0.010254891 8 8 0.001717333 -0.001247325 -0.004632593 9 8 -0.001464105 -0.001304328 -0.004790745 10 1 0.000041821 0.000018768 0.000521679 11 1 0.000064105 0.000054663 -0.000081180 12 35 0.000580574 0.000049852 -0.003287708 13 7 0.010957004 0.001382549 -0.006754750 14 8 -0.006503814 -0.002196335 0.001036426 15 8 -0.004398229 0.001259034 0.004493724 16 1 -0.000145111 -0.000022426 0.000521902 ------------------------------------------------------------------- Cartesian Forces: Max 0.010957004 RMS 0.003074350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006561835 RMS 0.001797512 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.94D-04 DEPred=-6.38D-04 R= 4.60D-01 Trust test= 4.60D-01 RLast= 3.10D-01 DXMaxT set to 2.31D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.00748 0.00930 0.01787 0.01820 Eigenvalues --- 0.02152 0.02169 0.02172 0.02211 0.02213 Eigenvalues --- 0.02241 0.02255 0.11777 0.15982 0.16001 Eigenvalues --- 0.16042 0.19378 0.22271 0.22513 0.23670 Eigenvalues --- 0.24654 0.24992 0.24998 0.24999 0.25000 Eigenvalues --- 0.25166 0.30060 0.32615 0.35494 0.35536 Eigenvalues --- 0.35617 0.36053 0.42799 0.42922 0.46579 Eigenvalues --- 0.46935 0.47353 0.47683 0.86895 0.89525 Eigenvalues --- 0.89584 0.90570 RFO step: Lambda=-6.27789576D-04 EMin= 4.39973801D-03 Quartic linear search produced a step of -0.33141. Iteration 1 RMS(Cart)= 0.03576447 RMS(Int)= 0.00209422 Iteration 2 RMS(Cart)= 0.00187634 RMS(Int)= 0.00101211 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00101210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61091 -0.00196 -0.00200 -0.00061 -0.00261 2.60830 R2 2.60929 -0.00189 -0.00109 -0.00183 -0.00292 2.60637 R3 2.04144 -0.00015 -0.00021 -0.00036 -0.00057 2.04087 R4 2.62993 -0.00200 -0.00233 0.00017 -0.00216 2.62777 R5 2.79715 -0.00060 -0.00862 0.01274 0.00412 2.80126 R6 2.63122 -0.00191 -0.00197 -0.00054 -0.00252 2.62870 R7 3.55831 -0.00328 -0.00698 -0.00166 -0.00864 3.54967 R8 2.61740 -0.00213 -0.00171 -0.00133 -0.00304 2.61436 R9 2.04062 0.00001 0.00004 -0.00053 -0.00049 2.04013 R10 2.61360 -0.00096 -0.00036 -0.00165 -0.00200 2.61159 R11 2.04070 -0.00023 -0.00052 -0.00006 -0.00058 2.04011 R12 2.79777 -0.00082 -0.00773 0.01019 0.00246 2.80023 R13 2.27861 0.00352 0.00350 -0.00527 -0.00177 2.27684 R14 2.27788 0.00353 0.00353 -0.00535 -0.00182 2.27606 R15 2.27554 0.00536 0.00382 -0.00460 -0.00078 2.27476 R16 2.27180 0.00471 0.00421 -0.00580 -0.00159 2.27021 A1 2.05688 -0.00036 -0.00212 0.00229 0.00017 2.05705 A2 2.11515 -0.00037 0.00053 -0.00249 -0.00196 2.11319 A3 2.11115 0.00072 0.00158 0.00020 0.00178 2.11294 A4 2.12690 -0.00023 0.00117 -0.00273 -0.00156 2.12534 A5 2.03112 -0.00074 0.00249 -0.00575 -0.00326 2.02786 A6 2.12516 0.00097 -0.00366 0.00849 0.00483 2.12999 A7 2.07089 0.00065 0.00072 0.00075 0.00148 2.07237 A8 2.13806 0.00081 -0.00368 0.00826 0.00459 2.14265 A9 2.07345 -0.00145 0.00309 -0.00923 -0.00613 2.06732 A10 2.10267 -0.00008 -0.00048 0.00028 -0.00021 2.10246 A11 2.07913 0.00016 0.00100 -0.00095 0.00005 2.07918 A12 2.10138 -0.00008 -0.00051 0.00067 0.00016 2.10154 A13 2.07697 -0.00065 -0.00087 -0.00021 -0.00108 2.07589 A14 2.12153 -0.00014 -0.00079 0.00028 -0.00052 2.12101 A15 2.08466 0.00079 0.00167 -0.00007 0.00160 2.08626 A16 2.13146 0.00067 0.00165 -0.00048 0.00118 2.13264 A17 2.07037 -0.00048 -0.00120 0.00043 -0.00077 2.06960 A18 2.08131 -0.00019 -0.00044 0.00005 -0.00040 2.08091 A19 2.03627 0.00256 0.00414 0.00189 0.00113 2.03740 A20 2.03688 0.00280 0.00437 0.00210 0.00158 2.03845 A21 2.20979 -0.00530 -0.00844 -0.00028 -0.01368 2.19610 A22 2.02012 0.00346 0.00553 -0.00021 0.00487 2.02498 A23 2.03487 0.00314 0.00333 0.00303 0.00591 2.04078 A24 2.22750 -0.00656 -0.00863 -0.00540 -0.01448 2.21302 D1 -0.03278 0.00000 0.00168 -0.00270 -0.00102 -0.03380 D2 3.11302 -0.00009 0.00130 -0.00433 -0.00303 3.10999 D3 3.10851 0.00002 0.00212 -0.00311 -0.00099 3.10752 D4 -0.02887 -0.00007 0.00174 -0.00475 -0.00300 -0.03187 D5 0.03016 -0.00001 -0.00226 0.00307 0.00082 0.03098 D6 -3.12148 0.00003 -0.00141 0.00308 0.00166 -3.11982 D7 -3.11113 -0.00003 -0.00270 0.00349 0.00079 -3.11034 D8 0.02041 0.00001 -0.00186 0.00349 0.00163 0.02205 D9 0.00935 0.00004 0.00046 0.00030 0.00077 0.01012 D10 -3.08928 0.00005 -0.00358 0.00645 0.00285 -3.08643 D11 -3.13667 0.00014 0.00088 0.00199 0.00287 -3.13380 D12 0.04788 0.00014 -0.00317 0.00814 0.00496 0.05284 D13 0.84561 0.00012 0.05527 -0.15605 -0.10076 0.74485 D14 -2.25901 -0.00095 0.04344 -0.08741 -0.04399 -2.30300 D15 -2.29178 0.00003 0.05488 -0.15766 -0.10276 -2.39454 D16 0.88678 -0.00105 0.04305 -0.08901 -0.04599 0.84080 D17 0.01792 -0.00006 -0.00206 0.00182 -0.00024 0.01768 D18 -3.12133 -0.00005 -0.00254 0.00290 0.00037 -3.12096 D19 3.11817 -0.00001 0.00171 -0.00367 -0.00197 3.11619 D20 -0.02109 0.00000 0.00123 -0.00259 -0.00136 -0.02245 D21 -0.02055 0.00005 0.00153 -0.00151 0.00002 -0.02053 D22 3.12974 0.00000 0.00074 -0.00128 -0.00055 3.12919 D23 3.11867 0.00004 0.00202 -0.00261 -0.00060 3.11807 D24 -0.01423 -0.00001 0.00123 -0.00238 -0.00116 -0.01539 D25 -0.00402 -0.00001 0.00067 -0.00097 -0.00030 -0.00432 D26 -3.13550 -0.00005 -0.00018 -0.00097 -0.00115 -3.13665 D27 3.12906 0.00003 0.00144 -0.00119 0.00024 3.12931 D28 -0.00242 0.00000 0.00059 -0.00119 -0.00060 -0.00302 D29 -3.13837 0.00135 0.00573 0.07945 0.08481 -3.05355 D30 0.02584 -0.00141 -0.00387 -0.08526 -0.08876 -0.06292 D31 -0.00653 0.00140 0.00656 0.07945 0.08564 0.07911 D32 -3.12551 -0.00136 -0.00304 -0.08526 -0.08793 3.06974 Item Value Threshold Converged? Maximum Force 0.006562 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.135098 0.001800 NO RMS Displacement 0.035805 0.001200 NO Predicted change in Energy=-4.185687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008542 -0.009579 0.014113 2 6 0 0.007799 0.000782 1.394326 3 6 0 1.189519 0.017757 2.127053 4 6 0 2.400512 0.036715 1.442834 5 6 0 2.424373 0.059667 0.059772 6 6 0 1.227096 0.038613 -0.630155 7 7 0 1.245375 0.056605 -2.111749 8 8 0 2.326423 0.004193 -2.641138 9 8 0 0.182014 -0.039961 -2.669078 10 1 0 3.354060 0.086012 -0.488392 11 1 0 3.322020 0.030505 2.005243 12 35 0 1.223139 -0.054916 4.003749 13 7 0 -1.322664 -0.010144 2.047894 14 8 0 -2.138492 -0.756749 1.572481 15 8 0 -1.504828 0.790922 2.924438 16 1 0 -0.915248 -0.054246 -0.543541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380252 0.000000 3 C 2.420737 1.390553 0.000000 4 C 2.786559 2.393475 1.391050 0.000000 5 C 2.417255 2.761219 2.408375 1.383458 0.000000 6 C 1.379231 2.363608 2.757543 2.382057 1.381996 7 N 2.460371 3.718504 4.239348 3.737619 2.470940 8 O 3.524645 4.654137 4.901875 4.084773 2.703255 9 O 2.688964 4.067341 4.901149 4.672840 3.533372 10 H 3.384397 3.840489 3.395652 2.154372 1.079582 11 H 3.865921 3.370188 2.136016 1.079592 2.142774 12 Br 4.170671 2.879104 1.878403 2.820087 4.124445 13 N 2.430715 1.482364 2.513585 3.772312 4.242380 14 O 2.756179 2.283015 3.461656 4.609658 4.875916 15 O 3.376549 2.292074 2.914294 4.244486 4.917282 16 H 1.079981 2.147177 3.401073 3.866293 3.395590 6 7 8 9 10 6 C 0.000000 7 N 1.481816 0.000000 8 O 2.292107 1.204850 0.000000 9 O 2.292504 1.204441 2.145045 0.000000 10 H 2.132210 2.661335 2.386849 3.851381 0.000000 11 H 3.366615 4.611156 4.751922 5.631507 2.494459 12 Br 4.634850 6.116555 6.736115 6.753575 4.973934 13 N 3.698054 4.888958 5.941638 4.951239 5.321067 14 O 4.100169 5.068101 6.186200 4.887674 5.926683 15 O 4.545824 5.784982 6.802431 5.901121 5.979390 16 H 2.146104 2.672051 3.861574 2.392090 4.271968 11 12 13 14 15 11 H 0.000000 12 Br 2.899418 0.000000 13 N 4.645058 3.210683 0.000000 14 O 5.533917 4.207635 1.203749 0.000000 15 O 4.972084 3.053220 1.201341 2.150490 0.000000 16 H 4.945495 5.024992 2.623636 2.543105 3.617844 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233258 0.832619 0.018045 2 6 0 -0.137111 0.667767 0.020812 3 6 0 -0.722910 -0.593312 0.008284 4 6 0 0.101514 -1.713730 0.004920 5 6 0 1.477387 -1.572216 0.034976 6 6 0 2.018842 -0.300734 0.043524 7 7 0 3.491880 -0.141767 0.069286 8 8 0 4.147217 -1.150182 -0.003485 9 8 0 3.917968 0.982576 -0.001275 10 1 0 2.132988 -2.429887 0.044307 11 1 0 -0.346329 -2.695619 -0.024242 12 35 0 -2.581818 -0.849923 -0.075441 13 7 0 -0.945452 1.910259 0.034949 14 8 0 -0.569131 2.793431 -0.691275 15 8 0 -1.839826 1.968386 0.834909 16 1 0 1.676254 1.817325 -0.003635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1202497 0.3574792 0.2767508 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1073.1347989619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.09D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001079 0.001012 0.001911 Ang= -0.28 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.86416441 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144522 0.000417260 -0.001187016 2 6 0.000606216 -0.002802104 0.003195056 3 6 -0.000729311 0.000207155 0.000554594 4 6 -0.000571599 -0.000150903 -0.000278664 5 6 0.000501089 0.000644806 -0.000302255 6 6 -0.000688433 0.006734301 0.000519384 7 7 0.000052209 -0.025119914 0.009454349 8 8 0.005620976 0.008930883 -0.004057808 9 8 -0.005613042 0.008757915 -0.004247159 10 1 0.000178242 0.000048270 0.000223180 11 1 0.000183561 0.000036060 0.000022286 12 35 0.000423530 0.000017430 -0.000983769 13 7 0.006071794 0.006956916 -0.012041966 14 8 -0.004808071 -0.006203105 0.000722520 15 8 -0.001182192 0.001448892 0.008080874 16 1 -0.000189491 0.000076139 0.000326395 ------------------------------------------------------------------- Cartesian Forces: Max 0.025119914 RMS 0.005410761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009503328 RMS 0.002960970 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 1.39D-03 DEPred=-4.19D-04 R=-3.32D+00 Trust test=-3.32D+00 RLast= 2.36D-01 DXMaxT set to 1.16D-01 ITU= -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81469. Iteration 1 RMS(Cart)= 0.02908817 RMS(Int)= 0.00122029 Iteration 2 RMS(Cart)= 0.00123835 RMS(Int)= 0.00015346 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00015345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60830 -0.00015 0.00213 0.00000 0.00213 2.61042 R2 2.60637 -0.00077 0.00238 0.00000 0.00238 2.60875 R3 2.04087 -0.00001 0.00047 0.00000 0.00047 2.04134 R4 2.62777 -0.00036 0.00176 0.00000 0.00176 2.62953 R5 2.80126 -0.00152 -0.00335 0.00000 -0.00335 2.79791 R6 2.62870 -0.00018 0.00205 0.00000 0.00205 2.63075 R7 3.54967 -0.00098 0.00704 0.00000 0.00704 3.55671 R8 2.61436 -0.00055 0.00248 0.00000 0.00248 2.61683 R9 2.04013 0.00017 0.00040 0.00000 0.00040 2.04053 R10 2.61159 -0.00002 0.00163 0.00000 0.00163 2.61323 R11 2.04011 0.00004 0.00048 0.00000 0.00048 2.04059 R12 2.80023 -0.00123 -0.00200 0.00000 -0.00200 2.79822 R13 2.27684 0.00643 0.00144 0.00000 0.00144 2.27828 R14 2.27606 0.00623 0.00148 0.00000 0.00148 2.27754 R15 2.27476 0.00681 0.00063 0.00000 0.00063 2.27539 R16 2.27021 0.00705 0.00130 0.00000 0.00130 2.27150 A1 2.05705 -0.00034 -0.00014 0.00000 -0.00014 2.05691 A2 2.11319 -0.00023 0.00159 0.00000 0.00159 2.11479 A3 2.11294 0.00056 -0.00145 0.00000 -0.00145 2.11148 A4 2.12534 0.00005 0.00127 0.00000 0.00127 2.12661 A5 2.02786 -0.00083 0.00266 0.00000 0.00266 2.03051 A6 2.12999 0.00078 -0.00393 0.00000 -0.00393 2.12606 A7 2.07237 -0.00002 -0.00120 0.00000 -0.00120 2.07116 A8 2.14265 0.00082 -0.00374 0.00000 -0.00374 2.13891 A9 2.06732 -0.00080 0.00500 0.00000 0.00500 2.07232 A10 2.10246 0.00020 0.00017 0.00000 0.00017 2.10263 A11 2.07918 0.00000 -0.00004 0.00000 -0.00004 2.07914 A12 2.10154 -0.00019 -0.00013 0.00000 -0.00013 2.10141 A13 2.07589 -0.00052 0.00088 0.00000 0.00088 2.07677 A14 2.12101 -0.00002 0.00042 0.00000 0.00042 2.12143 A15 2.08626 0.00053 -0.00131 0.00000 -0.00131 2.08496 A16 2.13264 0.00064 -0.00096 0.00000 -0.00096 2.13168 A17 2.06960 -0.00035 0.00063 0.00000 0.00063 2.07023 A18 2.08091 -0.00028 0.00032 0.00000 0.00032 2.08123 A19 2.03740 0.00201 -0.00092 0.00000 -0.00018 2.03722 A20 2.03845 0.00231 -0.00128 0.00000 -0.00054 2.03792 A21 2.19610 -0.00146 0.01115 0.00000 0.01189 2.20800 A22 2.02498 0.00191 -0.00396 0.00000 -0.00388 2.02110 A23 2.04078 0.00124 -0.00481 0.00000 -0.00473 2.03605 A24 2.21302 -0.00239 0.01180 0.00000 0.01188 2.22489 D1 -0.03380 0.00015 0.00083 0.00000 0.00083 -0.03296 D2 3.10999 -0.00003 0.00247 0.00000 0.00247 3.11246 D3 3.10752 -0.00002 0.00081 0.00000 0.00081 3.10833 D4 -0.03187 -0.00019 0.00245 0.00000 0.00244 -0.02943 D5 0.03098 -0.00032 -0.00067 0.00000 -0.00067 0.03031 D6 -3.11982 -0.00037 -0.00135 0.00000 -0.00135 -3.12118 D7 -3.11034 -0.00016 -0.00064 0.00000 -0.00064 -3.11098 D8 0.02205 -0.00021 -0.00133 0.00000 -0.00133 0.02071 D9 0.01012 0.00006 -0.00062 0.00000 -0.00062 0.00949 D10 -3.08643 0.00000 -0.00232 0.00000 -0.00232 -3.08875 D11 -3.13380 0.00025 -0.00234 0.00000 -0.00234 -3.13614 D12 0.05284 0.00018 -0.00404 0.00000 -0.00404 0.04880 D13 0.74485 0.00376 0.08209 0.00000 0.08209 0.82694 D14 -2.30300 -0.00418 0.03583 0.00000 0.03584 -2.26716 D15 -2.39454 0.00358 0.08372 0.00000 0.08372 -2.31082 D16 0.84080 -0.00435 0.03746 0.00000 0.03747 0.87826 D17 0.01768 -0.00009 0.00019 0.00000 0.00019 0.01788 D18 -3.12096 -0.00008 -0.00030 0.00000 -0.00030 -3.12126 D19 3.11619 0.00002 0.00161 0.00000 0.00160 3.11780 D20 -0.02245 0.00003 0.00111 0.00000 0.00111 -0.02134 D21 -0.02053 -0.00008 -0.00002 0.00000 -0.00002 -0.02055 D22 3.12919 0.00010 0.00045 0.00000 0.00045 3.12964 D23 3.11807 -0.00009 0.00048 0.00000 0.00048 3.11856 D24 -0.01539 0.00009 0.00095 0.00000 0.00095 -0.01444 D25 -0.00432 0.00029 0.00024 0.00000 0.00024 -0.00408 D26 -3.13665 0.00034 0.00093 0.00000 0.00093 -3.13571 D27 3.12931 0.00011 -0.00020 0.00000 -0.00020 3.12911 D28 -0.00302 0.00016 0.00049 0.00000 0.00049 -0.00253 D29 -3.05355 -0.00943 -0.06910 0.00000 -0.06909 -3.12265 D30 -0.06292 0.00950 0.07231 0.00000 0.07231 0.00939 D31 0.07911 -0.00947 -0.06977 0.00000 -0.06977 0.00934 D32 3.06974 0.00946 0.07164 0.00000 0.07164 3.14138 Item Value Threshold Converged? Maximum Force 0.009503 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.109297 0.001800 NO RMS Displacement 0.029158 0.001200 NO Predicted change in Energy=-7.223170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006694 -0.015889 0.009589 2 6 0 0.004665 0.002649 1.390841 3 6 0 1.185591 0.019860 2.126605 4 6 0 2.398299 0.029804 1.443026 5 6 0 2.423930 0.043992 0.058567 6 6 0 1.227270 0.023273 -0.634165 7 7 0 1.248231 0.030697 -2.114754 8 8 0 2.332566 0.044871 -2.641556 9 8 0 0.180135 0.011687 -2.672763 10 1 0 3.354362 0.062862 -0.489139 11 1 0 3.319351 0.023995 2.006586 12 35 0 1.207678 -0.038544 4.007699 13 7 0 -1.323104 -0.001879 2.045940 14 8 0 -2.109778 -0.813189 1.630318 15 8 0 -1.510189 0.831867 2.891360 16 1 0 -0.916062 -0.059878 -0.550305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381377 0.000000 3 C 2.423393 1.391486 0.000000 4 C 2.788656 2.394357 1.392135 0.000000 5 C 2.418474 2.762156 2.410570 1.384769 0.000000 6 C 1.380492 2.365551 2.761086 2.384548 1.382860 7 N 2.460979 3.719736 4.241835 3.739044 2.470985 8 O 3.527314 4.656300 4.904236 4.085138 2.701668 9 O 2.688096 4.067401 4.903565 4.675500 3.534943 10 H 3.385530 3.841669 3.398166 2.156017 1.079834 11 H 3.868241 3.371460 2.137137 1.079802 2.144052 12 Br 4.174657 2.880431 1.882130 2.828391 4.133005 13 N 2.432135 1.480590 2.510086 3.770060 4.241700 14 O 2.782427 2.278994 3.435074 4.590041 4.874390 15 O 3.365149 2.287782 2.917437 4.244674 4.911493 16 H 1.080229 2.149347 3.404284 3.868643 3.396625 6 7 8 9 10 6 C 0.000000 7 N 1.480756 0.000000 8 O 2.291673 1.205614 0.000000 9 O 2.291835 1.205223 2.152913 0.000000 10 H 2.132398 2.660723 2.382706 3.853122 0.000000 11 H 3.369031 4.612487 4.751779 5.634815 2.496274 12 Br 4.642316 6.122979 6.744251 6.759212 4.983983 13 N 3.699729 4.891237 5.944638 4.952380 5.320668 14 O 4.118669 5.100385 6.222507 4.943747 5.925909 15 O 4.536169 5.771649 6.782277 5.872765 5.973525 16 H 2.146583 2.672053 3.864957 2.389896 4.272626 11 12 13 14 15 11 H 0.000000 12 Br 2.909901 0.000000 13 N 4.642694 3.202296 0.000000 14 O 5.506169 4.154219 1.204085 0.000000 15 O 4.975936 3.064414 1.202028 2.157764 0.000000 16 H 4.948076 5.028531 2.628599 2.597605 3.604616 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235881 0.837635 0.005962 2 6 0 -0.134975 0.667873 0.017695 3 6 0 -0.718506 -0.595263 0.003170 4 6 0 0.110288 -1.713700 -0.012337 5 6 0 1.487192 -1.567745 0.008102 6 6 0 2.026076 -0.294254 0.019279 7 7 0 3.497801 -0.131579 0.033545 8 8 0 4.155088 -1.142221 0.024541 9 8 0 3.918960 0.997626 0.042706 10 1 0 2.146110 -2.423238 0.007556 11 1 0 -0.334581 -2.697129 -0.042842 12 35 0 -2.582193 -0.849084 -0.065069 13 7 0 -0.949801 1.903850 0.041494 14 8 0 -0.633439 2.755412 -0.748809 15 8 0 -1.813545 1.964385 0.875251 16 1 0 1.676998 1.823505 -0.013294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1246086 0.3562820 0.2769849 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.6888812910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.09D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000224 0.000198 0.000363 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000855 -0.000814 -0.001548 Ang= 0.22 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(RM062X) = -3214.86562909 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001027859 -0.000159126 -0.000386181 2 6 0.001407519 -0.000914151 0.001117350 3 6 -0.000846734 0.000283778 0.000254352 4 6 -0.001295424 0.000096661 -0.000308922 5 6 -0.000111623 0.000014951 0.000265770 6 6 -0.000664697 0.000363553 0.001620928 7 7 -0.000334783 -0.001777495 0.009882466 8 8 0.002207850 0.000646586 -0.004324486 9 8 -0.002001957 0.000578653 -0.004496872 10 1 0.000069734 0.000024330 0.000461793 11 1 0.000086055 0.000050364 -0.000061747 12 35 0.000550382 0.000049673 -0.002868327 13 7 0.010014284 0.002343237 -0.007778392 14 8 -0.006155607 -0.002914512 0.001017436 15 8 -0.003791282 0.001322884 0.005119492 16 1 -0.000161575 -0.000009384 0.000485339 ------------------------------------------------------------------- Cartesian Forces: Max 0.010014284 RMS 0.002978325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005787932 RMS 0.001705773 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 ITU= 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00748 0.01787 0.01820 0.02151 Eigenvalues --- 0.02169 0.02171 0.02211 0.02212 0.02240 Eigenvalues --- 0.02255 0.11125 0.12510 0.15978 0.16000 Eigenvalues --- 0.16028 0.19160 0.22055 0.22500 0.23639 Eigenvalues --- 0.24650 0.24967 0.24999 0.25000 0.25020 Eigenvalues --- 0.25129 0.25622 0.32880 0.35490 0.35535 Eigenvalues --- 0.35618 0.36061 0.42779 0.42924 0.46300 Eigenvalues --- 0.46627 0.47210 0.47680 0.87198 0.89443 Eigenvalues --- 0.89584 0.89902 RFO step: Lambda=-7.35407336D-04 EMin= 3.23382625D-03 Quartic linear search produced a step of -0.00281. Iteration 1 RMS(Cart)= 0.03629786 RMS(Int)= 0.00168886 Iteration 2 RMS(Cart)= 0.00178375 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00001339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 -0.00164 0.00000 -0.00409 -0.00409 2.60633 R2 2.60875 -0.00169 0.00000 -0.00467 -0.00467 2.60408 R3 2.04134 -0.00011 0.00000 -0.00064 -0.00064 2.04070 R4 2.62953 -0.00169 0.00000 -0.00377 -0.00376 2.62576 R5 2.79791 -0.00080 0.00000 0.00407 0.00407 2.80198 R6 2.63075 -0.00158 0.00000 -0.00407 -0.00407 2.62668 R7 3.55671 -0.00286 0.00000 -0.01617 -0.01616 3.54055 R8 2.61683 -0.00184 0.00000 -0.00487 -0.00487 2.61197 R9 2.04053 0.00004 0.00000 -0.00034 -0.00034 2.04019 R10 2.61323 -0.00078 0.00000 -0.00275 -0.00275 2.61047 R11 2.04059 -0.00017 0.00000 -0.00070 -0.00070 2.03989 R12 2.79822 -0.00106 0.00000 0.00199 0.00199 2.80022 R13 2.27828 0.00387 0.00000 0.00079 0.00080 2.27908 R14 2.27754 0.00386 0.00000 0.00075 0.00075 2.27829 R15 2.27539 0.00563 0.00000 0.00301 0.00301 2.27840 R16 2.27150 0.00511 0.00000 0.00171 0.00172 2.27322 A1 2.05691 -0.00036 0.00000 -0.00026 -0.00026 2.05666 A2 2.11479 -0.00034 0.00000 -0.00360 -0.00360 2.11119 A3 2.11148 0.00070 0.00000 0.00386 0.00385 2.11534 A4 2.12661 -0.00017 0.00000 -0.00222 -0.00222 2.12439 A5 2.03051 -0.00078 0.00000 -0.00544 -0.00544 2.02507 A6 2.12606 0.00095 0.00000 0.00767 0.00766 2.13372 A7 2.07116 0.00053 0.00000 0.00233 0.00233 2.07350 A8 2.13891 0.00081 0.00000 0.00754 0.00754 2.14645 A9 2.07232 -0.00133 0.00000 -0.00995 -0.00995 2.06236 A10 2.10263 -0.00003 0.00000 0.00006 0.00006 2.10269 A11 2.07914 0.00013 0.00000 0.00022 0.00022 2.07936 A12 2.10141 -0.00010 0.00000 -0.00028 -0.00028 2.10113 A13 2.07677 -0.00063 0.00000 -0.00251 -0.00251 2.07426 A14 2.12143 -0.00011 0.00000 -0.00121 -0.00121 2.12022 A15 2.08496 0.00074 0.00000 0.00372 0.00372 2.08867 A16 2.13168 0.00068 0.00000 0.00260 0.00260 2.13428 A17 2.07023 -0.00046 0.00000 -0.00168 -0.00168 2.06854 A18 2.08123 -0.00022 0.00000 -0.00091 -0.00091 2.08033 A19 2.03722 0.00215 0.00000 0.00925 0.00919 2.04641 A20 2.03792 0.00241 0.00000 0.01026 0.01019 2.04811 A21 2.20800 -0.00455 0.00001 -0.01933 -0.01938 2.18862 A22 2.02110 0.00315 0.00000 0.01249 0.01248 2.03358 A23 2.03605 0.00276 0.00000 0.01321 0.01320 2.04925 A24 2.22489 -0.00579 0.00001 -0.02550 -0.02549 2.19940 D1 -0.03296 0.00003 0.00000 -0.00031 -0.00031 -0.03327 D2 3.11246 -0.00008 0.00000 -0.00505 -0.00503 3.10743 D3 3.10833 0.00001 0.00000 -0.00101 -0.00101 3.10732 D4 -0.02943 -0.00010 0.00000 -0.00576 -0.00574 -0.03517 D5 0.03031 -0.00007 0.00000 -0.00112 -0.00112 0.02919 D6 -3.12118 -0.00004 0.00000 0.00036 0.00036 -3.12082 D7 -3.11098 -0.00005 0.00000 -0.00042 -0.00041 -3.11139 D8 0.02071 -0.00003 0.00000 0.00106 0.00107 0.02178 D9 0.00949 0.00005 0.00000 0.00155 0.00155 0.01104 D10 -3.08875 0.00004 0.00000 0.00392 0.00392 -3.08483 D11 -3.13614 0.00016 0.00000 0.00652 0.00654 -3.12960 D12 0.04880 0.00015 0.00000 0.00889 0.00891 0.05771 D13 0.82694 0.00079 0.00005 -0.10403 -0.10398 0.72296 D14 -2.26716 -0.00155 0.00002 -0.10738 -0.10735 -2.37451 D15 -2.31082 0.00069 0.00005 -0.10875 -0.10870 -2.41953 D16 0.87826 -0.00166 0.00002 -0.11210 -0.11208 0.76618 D17 0.01788 -0.00006 0.00000 -0.00131 -0.00131 0.01657 D18 -3.12126 -0.00005 0.00000 -0.00031 -0.00031 -3.12158 D19 3.11780 0.00000 0.00000 -0.00315 -0.00314 3.11466 D20 -0.02134 0.00001 0.00000 -0.00216 -0.00215 -0.02349 D21 -0.02055 0.00002 0.00000 -0.00008 -0.00008 -0.02063 D22 3.12964 0.00002 0.00000 -0.00021 -0.00021 3.12943 D23 3.11856 0.00002 0.00000 -0.00109 -0.00108 3.11747 D24 -0.01444 0.00001 0.00000 -0.00122 -0.00121 -0.01566 D25 -0.00408 0.00004 0.00000 0.00136 0.00136 -0.00272 D26 -3.13571 0.00002 0.00000 -0.00013 -0.00012 -3.13584 D27 3.12911 0.00005 0.00000 0.00146 0.00146 3.13057 D28 -0.00253 0.00002 0.00000 -0.00002 -0.00002 -0.00255 D29 -3.12265 -0.00066 -0.00004 -0.01212 -0.01216 -3.13481 D30 0.00939 0.00063 0.00005 0.00696 0.00701 0.01640 D31 0.00934 -0.00063 -0.00004 -0.01066 -0.01071 -0.00137 D32 3.14138 0.00066 0.00005 0.00842 0.00846 -3.13335 Item Value Threshold Converged? Maximum Force 0.005788 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.156329 0.001800 NO RMS Displacement 0.036339 0.001200 NO Predicted change in Energy=-3.860468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010114 -0.025170 0.013389 2 6 0 0.007326 0.000754 1.392355 3 6 0 1.187743 0.026754 2.124907 4 6 0 2.398912 0.039905 1.443041 5 6 0 2.425334 0.047034 0.061119 6 6 0 1.228801 0.015903 -0.628527 7 7 0 1.248346 0.015846 -2.110208 8 8 0 2.327318 0.044944 -2.648253 9 8 0 0.185038 -0.002970 -2.678137 10 1 0 3.356350 0.068453 -0.484770 11 1 0 3.319617 0.041236 2.006853 12 35 0 1.227542 -0.026780 3.997296 13 7 0 -1.326290 0.000339 2.040428 14 8 0 -2.157174 -0.730463 1.561663 15 8 0 -1.495487 0.757337 2.959874 16 1 0 -0.913852 -0.076945 -0.543181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379212 0.000000 3 C 2.418267 1.389494 0.000000 4 C 2.784689 2.392443 1.389980 0.000000 5 C 2.416770 2.760633 2.406505 1.382193 0.000000 6 C 1.378020 2.361396 2.753762 2.379313 1.381403 7 N 2.458570 3.715953 4.235564 3.734965 2.470008 8 O 3.529686 4.659487 4.907343 4.091923 2.711145 9 O 2.697296 4.074371 4.906683 4.678374 3.539061 10 H 3.384409 3.839810 3.393378 2.152664 1.079465 11 H 3.864080 3.369053 2.135189 1.079622 2.141415 12 Br 4.165770 2.876700 1.873576 2.810831 4.115051 13 N 2.428068 1.482744 2.515591 3.773004 4.241996 14 O 2.755310 2.290940 3.475500 4.622279 4.884212 15 O 3.400136 2.299561 2.903557 4.240499 4.927489 16 H 1.079891 2.144972 3.397963 3.864341 3.395690 6 7 8 9 10 6 C 0.000000 7 N 1.481811 0.000000 8 O 2.299321 1.206035 0.000000 9 O 2.300152 1.205620 2.143024 0.000000 10 H 2.133048 2.662424 2.395854 3.856576 0.000000 11 H 3.364132 4.608797 4.759693 5.637080 2.492043 12 Br 4.626020 6.107688 6.736317 6.756388 4.962843 13 N 3.694868 4.884339 5.944288 4.954692 5.320562 14 O 4.101076 5.063318 6.199623 4.898072 5.935075 15 O 4.565970 5.812414 6.824399 5.932065 5.990030 16 H 2.146361 2.671944 3.866700 2.402305 4.273076 11 12 13 14 15 11 H 0.000000 12 Br 2.888471 0.000000 13 N 4.646208 3.217472 0.000000 14 O 5.548780 4.228922 1.205677 0.000000 15 O 4.960471 3.017610 1.202935 2.146246 0.000000 16 H 4.943571 5.020359 2.617463 2.530475 3.647700 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232133 0.832866 -0.000166 2 6 0 -0.137266 0.669270 0.014241 3 6 0 -0.722585 -0.590887 0.004254 4 6 0 0.099987 -1.711281 -0.007479 5 6 0 1.474990 -1.571647 0.010583 6 6 0 2.015802 -0.300517 0.015487 7 7 0 3.489049 -0.141884 0.027375 8 8 0 4.152854 -1.148781 0.033717 9 8 0 3.924996 0.982085 0.040203 10 1 0 2.128821 -2.430568 0.013051 11 1 0 -0.348940 -2.692778 -0.034147 12 35 0 -2.576269 -0.853960 -0.065986 13 7 0 -0.941092 1.914910 0.042084 14 8 0 -0.561922 2.816085 -0.663445 15 8 0 -1.878212 1.952596 0.795370 16 1 0 1.673745 1.818046 -0.023904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1206439 0.3577163 0.2763765 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1073.5444668193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.07D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001812 0.001242 0.001004 Ang= -0.28 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.86593505 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292614 -0.000249380 -0.001803790 2 6 -0.002546877 -0.000711235 0.001974826 3 6 -0.000820497 0.000223485 0.001378856 4 6 0.000356291 0.000051088 -0.000514815 5 6 0.001012901 0.000025161 -0.000722668 6 6 -0.000476455 -0.000500911 -0.002530986 7 7 -0.000315784 0.001422297 0.003461810 8 8 0.004674049 -0.000433374 -0.000184302 9 8 -0.004363140 -0.000640436 -0.000291074 10 1 0.000140895 0.000002513 -0.000096284 11 1 0.000083859 0.000085909 0.000073928 12 35 0.000824822 -0.000134515 0.001256337 13 7 0.002814478 0.001716274 -0.003412655 14 8 -0.001655928 -0.003626131 -0.002534852 15 8 0.000735259 0.002681066 0.003897613 16 1 -0.000171259 0.000088190 0.000048058 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674049 RMS 0.001776980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004568303 RMS 0.001358626 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 6 5 7 8 DE= -3.06D-04 DEPred=-3.86D-04 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.9447D-01 6.6797D-01 Trust test= 7.93D-01 RLast= 2.23D-01 DXMaxT set to 1.94D-01 ITU= 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00748 0.01787 0.01819 0.02152 Eigenvalues --- 0.02169 0.02171 0.02211 0.02211 0.02241 Eigenvalues --- 0.02257 0.12074 0.12395 0.15963 0.16001 Eigenvalues --- 0.16010 0.19320 0.21292 0.22530 0.23501 Eigenvalues --- 0.24631 0.24995 0.24997 0.24999 0.25024 Eigenvalues --- 0.25165 0.28182 0.35487 0.35532 0.35607 Eigenvalues --- 0.36060 0.38924 0.42842 0.43867 0.46602 Eigenvalues --- 0.47191 0.47559 0.50625 0.89133 0.89550 Eigenvalues --- 0.89616 0.91355 RFO step: Lambda=-2.02128917D-04 EMin= 2.85283783D-03 Quartic linear search produced a step of -0.14615. Iteration 1 RMS(Cart)= 0.01540061 RMS(Int)= 0.00026811 Iteration 2 RMS(Cart)= 0.00029183 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60633 0.00148 0.00060 0.00172 0.00232 2.60865 R2 2.60408 -0.00012 0.00068 -0.00149 -0.00080 2.60328 R3 2.04070 0.00012 0.00009 0.00018 0.00027 2.04097 R4 2.62576 0.00171 0.00055 0.00244 0.00299 2.62875 R5 2.80198 -0.00261 -0.00060 -0.00187 -0.00247 2.79951 R6 2.62668 0.00147 0.00060 0.00174 0.00233 2.62901 R7 3.54055 0.00128 0.00236 0.00123 0.00360 3.54414 R8 2.61197 0.00068 0.00071 -0.00006 0.00065 2.61262 R9 2.04019 0.00011 0.00005 0.00020 0.00025 2.04044 R10 2.61047 0.00039 0.00040 -0.00024 0.00016 2.61063 R11 2.03989 0.00017 0.00010 0.00034 0.00045 2.04034 R12 2.80022 -0.00298 -0.00029 -0.00370 -0.00399 2.79622 R13 2.27908 0.00424 -0.00012 0.00366 0.00355 2.28262 R14 2.27829 0.00401 -0.00011 0.00345 0.00334 2.28163 R15 2.27840 0.00434 -0.00044 0.00463 0.00419 2.28259 R16 2.27322 0.00457 -0.00025 0.00419 0.00394 2.27716 A1 2.05666 0.00006 0.00004 0.00073 0.00077 2.05743 A2 2.11119 -0.00017 0.00053 -0.00225 -0.00173 2.10946 A3 2.11534 0.00012 -0.00056 0.00152 0.00096 2.11630 A4 2.12439 0.00009 0.00032 -0.00054 -0.00022 2.12418 A5 2.02507 -0.00135 0.00080 -0.00690 -0.00610 2.01897 A6 2.13372 0.00126 -0.00112 0.00743 0.00631 2.14004 A7 2.07350 -0.00105 -0.00034 -0.00246 -0.00281 2.07069 A8 2.14645 0.00196 -0.00110 0.00991 0.00880 2.15525 A9 2.06236 -0.00092 0.00145 -0.00761 -0.00615 2.05621 A10 2.10269 0.00073 -0.00001 0.00296 0.00296 2.10565 A11 2.07936 -0.00037 -0.00003 -0.00159 -0.00163 2.07773 A12 2.10113 -0.00036 0.00004 -0.00137 -0.00133 2.09980 A13 2.07426 -0.00027 0.00037 -0.00206 -0.00169 2.07257 A14 2.12022 0.00016 0.00018 0.00054 0.00072 2.12094 A15 2.08867 0.00011 -0.00054 0.00152 0.00097 2.08965 A16 2.13428 0.00044 -0.00038 0.00139 0.00101 2.13529 A17 2.06854 -0.00013 0.00025 -0.00046 -0.00021 2.06833 A18 2.08033 -0.00030 0.00013 -0.00092 -0.00078 2.07954 A19 2.04641 -0.00150 -0.00134 -0.00231 -0.00365 2.04276 A20 2.04811 -0.00131 -0.00149 -0.00144 -0.00293 2.04518 A21 2.18862 0.00282 0.00283 0.00377 0.00661 2.19522 A22 2.03358 -0.00170 -0.00182 -0.00215 -0.00398 2.02960 A23 2.04925 -0.00049 -0.00193 0.00276 0.00083 2.05008 A24 2.19940 0.00225 0.00373 -0.00037 0.00335 2.20275 D1 -0.03327 0.00000 0.00004 -0.00035 -0.00030 -0.03357 D2 3.10743 -0.00002 0.00074 -0.00226 -0.00152 3.10591 D3 3.10732 0.00004 0.00015 0.00046 0.00060 3.10792 D4 -0.03517 0.00002 0.00084 -0.00145 -0.00061 -0.03578 D5 0.02919 -0.00003 0.00016 -0.00162 -0.00146 0.02773 D6 -3.12082 0.00000 -0.00005 0.00003 -0.00002 -3.12084 D7 -3.11139 -0.00007 0.00006 -0.00243 -0.00237 -3.11376 D8 0.02178 -0.00004 -0.00016 -0.00077 -0.00093 0.02085 D9 0.01104 0.00004 -0.00023 0.00200 0.00177 0.01281 D10 -3.08483 0.00013 -0.00057 0.00654 0.00598 -3.07885 D11 -3.12960 0.00007 -0.00096 0.00404 0.00308 -3.12653 D12 0.05771 0.00016 -0.00130 0.00857 0.00728 0.06499 D13 0.72296 0.00062 0.01520 -0.05415 -0.03896 0.68400 D14 -2.37451 -0.00079 0.01569 -0.05966 -0.04397 -2.41849 D15 -2.41953 0.00059 0.01589 -0.05608 -0.04019 -2.45972 D16 0.76618 -0.00082 0.01638 -0.06159 -0.04520 0.72098 D17 0.01657 -0.00006 0.00019 -0.00171 -0.00152 0.01505 D18 -3.12158 -0.00005 0.00005 -0.00070 -0.00065 -3.12223 D19 3.11466 -0.00007 0.00046 -0.00557 -0.00509 3.10957 D20 -0.02349 -0.00006 0.00031 -0.00456 -0.00423 -0.02771 D21 -0.02063 0.00002 0.00001 -0.00019 -0.00017 -0.02080 D22 3.12943 0.00001 0.00003 0.00036 0.00039 3.12982 D23 3.11747 0.00001 0.00016 -0.00121 -0.00105 3.11642 D24 -0.01566 0.00001 0.00018 -0.00066 -0.00048 -0.01614 D25 -0.00272 0.00002 -0.00020 0.00189 0.00169 -0.00103 D26 -3.13584 -0.00001 0.00002 0.00022 0.00023 -3.13560 D27 3.13057 0.00002 -0.00021 0.00134 0.00113 3.13170 D28 -0.00255 -0.00001 0.00000 -0.00032 -0.00032 -0.00287 D29 -3.13481 0.00052 0.00178 -0.00106 0.00072 -3.13409 D30 0.01640 -0.00056 -0.00102 -0.00233 -0.00336 0.01304 D31 -0.00137 0.00056 0.00157 0.00055 0.00212 0.00075 D32 -3.13335 -0.00052 -0.00124 -0.00072 -0.00195 -3.13530 Item Value Threshold Converged? Maximum Force 0.004568 0.000450 NO RMS Force 0.001359 0.000300 NO Maximum Displacement 0.075773 0.001800 NO RMS Displacement 0.015432 0.001200 NO Predicted change in Energy=-1.111151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010026 -0.026831 0.014684 2 6 0 0.006793 0.001769 1.394821 3 6 0 1.188466 0.030101 2.128262 4 6 0 2.398806 0.044951 1.442452 5 6 0 2.425525 0.049706 0.060179 6 6 0 1.227992 0.014242 -0.627686 7 7 0 1.246504 0.011272 -2.107264 8 8 0 2.328742 0.039777 -2.642988 9 8 0 0.179687 -0.013446 -2.672133 10 1 0 3.356429 0.072026 -0.486332 11 1 0 3.320249 0.048673 2.005302 12 35 0 1.245058 -0.028495 4.001972 13 7 0 -1.329784 0.003004 2.033745 14 8 0 -2.168196 -0.699669 1.521566 15 8 0 -1.491817 0.728934 2.981822 16 1 0 -0.914839 -0.079836 -0.540553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380437 0.000000 3 C 2.420573 1.391075 0.000000 4 C 2.783872 2.392877 1.391215 0.000000 5 C 2.417140 2.762939 2.409910 1.382539 0.000000 6 C 1.377595 2.362630 2.756277 2.378491 1.381486 7 N 2.456215 3.715047 4.235966 3.732214 2.467667 8 O 3.527620 4.657982 4.905624 4.086044 2.704918 9 O 2.692202 4.070656 4.905439 4.675223 3.537416 10 H 3.385145 3.842361 3.396752 2.153598 1.079701 11 H 3.863398 3.369552 2.135408 1.079756 2.141036 12 Br 4.174179 2.886425 1.875480 2.808499 4.115501 13 N 2.423342 1.481439 2.520168 3.775416 4.242580 14 O 2.732775 2.288811 3.488241 4.627983 4.878472 15 O 3.410370 2.300689 2.898422 4.239627 4.933854 16 H 1.080034 2.145166 3.399787 3.863693 3.396424 6 7 8 9 10 6 C 0.000000 7 N 1.479697 0.000000 8 O 2.296464 1.207912 0.000000 9 O 2.297711 1.207389 2.149912 0.000000 10 H 2.133908 2.661371 2.389215 3.857036 0.000000 11 H 3.363236 4.605977 4.752870 5.634305 2.492006 12 Br 4.629886 6.109366 6.733092 6.758618 4.961135 13 N 3.691281 4.877016 5.937844 4.942070 5.321291 14 O 4.082040 5.033292 6.173552 4.854953 5.928630 15 O 4.575663 5.823422 6.834478 5.942412 5.997092 16 H 2.146664 2.671008 3.867215 2.397087 4.274311 11 12 13 14 15 11 H 0.000000 12 Br 2.880810 0.000000 13 N 4.650345 3.241099 0.000000 14 O 5.560311 4.272375 1.207896 0.000000 15 O 4.957049 3.017431 1.205022 2.151916 0.000000 16 H 4.943062 5.030141 2.608841 2.491472 3.659800 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235827 0.830300 -0.000409 2 6 0 -0.135672 0.674301 0.015789 3 6 0 -0.728487 -0.584113 0.008525 4 6 0 0.091883 -1.707678 -0.000094 5 6 0 1.467999 -1.575604 0.016496 6 6 0 2.013761 -0.306492 0.016608 7 7 0 3.485639 -0.154898 0.026555 8 8 0 4.142102 -1.168831 0.033369 9 8 0 3.924193 0.970009 0.033093 10 1 0 2.117809 -2.437858 0.020934 11 1 0 -0.361258 -2.687455 -0.024041 12 35 0 -2.582854 -0.853986 -0.068370 13 7 0 -0.924085 1.928203 0.044005 14 8 0 -0.507423 2.837448 -0.633254 15 8 0 -1.888961 1.961817 0.765090 16 1 0 1.681316 1.813851 -0.025713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1150644 0.3580829 0.2758436 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.7118850534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.11D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000264 0.000490 0.002075 Ang= -0.25 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.86607184 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196683 -0.000027308 -0.000861407 2 6 -0.001790018 -0.000383221 0.001496906 3 6 -0.000621671 0.000007338 0.000568461 4 6 0.000184221 0.000005791 -0.000468025 5 6 0.000695819 0.000024891 0.000202163 6 6 -0.000409417 -0.000277731 -0.002067989 7 7 -0.000272676 0.000756098 0.002639485 8 8 0.000985319 -0.000281328 -0.000591164 9 8 -0.000678955 -0.000319417 -0.000551839 10 1 -0.000052068 -0.000003987 0.000074721 11 1 0.000002902 0.000081366 0.000048674 12 35 0.000047309 0.000069998 0.000232504 13 7 0.001849559 0.000972014 -0.001680108 14 8 -0.000521449 -0.000937253 -0.000180746 15 8 0.000283231 0.000195523 0.000999096 16 1 0.000101212 0.000117225 0.000139268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639485 RMS 0.000814872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001831615 RMS 0.000434728 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 6 5 7 8 9 DE= -1.37D-04 DEPred=-1.11D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-02 DXNew= 3.2705D-01 2.6369D-01 Trust test= 1.23D+00 RLast= 8.79D-02 DXMaxT set to 2.64D-01 ITU= 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00748 0.01784 0.01820 0.02158 Eigenvalues --- 0.02169 0.02180 0.02211 0.02218 0.02239 Eigenvalues --- 0.02253 0.11738 0.12504 0.15925 0.15990 Eigenvalues --- 0.16002 0.19315 0.21963 0.22787 0.23844 Eigenvalues --- 0.24452 0.24982 0.24995 0.24999 0.25146 Eigenvalues --- 0.26077 0.26608 0.35433 0.35493 0.35592 Eigenvalues --- 0.35959 0.36925 0.42840 0.44111 0.46541 Eigenvalues --- 0.47227 0.47482 0.48276 0.84046 0.89237 Eigenvalues --- 0.89579 0.89887 RFO step: Lambda=-4.88321855D-05 EMin= 3.07226253D-03 Quartic linear search produced a step of 0.18170. Iteration 1 RMS(Cart)= 0.00367628 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60865 0.00095 0.00042 0.00179 0.00221 2.61086 R2 2.60328 0.00014 -0.00015 0.00043 0.00028 2.60356 R3 2.04097 -0.00016 0.00005 -0.00053 -0.00048 2.04049 R4 2.62875 0.00000 0.00054 -0.00058 -0.00004 2.62871 R5 2.79951 -0.00183 -0.00045 -0.00666 -0.00711 2.79240 R6 2.62901 0.00058 0.00042 0.00086 0.00128 2.63029 R7 3.54414 0.00023 0.00065 -0.00004 0.00061 3.54476 R8 2.61262 0.00008 0.00012 -0.00005 0.00007 2.61269 R9 2.04044 0.00003 0.00005 0.00010 0.00015 2.04059 R10 2.61063 0.00057 0.00003 0.00133 0.00136 2.61199 R11 2.04034 -0.00008 0.00008 -0.00035 -0.00027 2.04007 R12 2.79622 -0.00149 -0.00073 -0.00531 -0.00603 2.79019 R13 2.28262 0.00113 0.00064 0.00174 0.00239 2.28501 R14 2.28163 0.00088 0.00061 0.00148 0.00208 2.28372 R15 2.28259 0.00098 0.00076 0.00159 0.00235 2.28495 R16 2.27716 0.00087 0.00072 0.00151 0.00222 2.27938 A1 2.05743 0.00016 0.00014 0.00060 0.00074 2.05817 A2 2.10946 -0.00016 -0.00031 -0.00066 -0.00098 2.10849 A3 2.11630 0.00000 0.00017 0.00006 0.00024 2.11653 A4 2.12418 -0.00003 -0.00004 0.00010 0.00006 2.12423 A5 2.01897 0.00050 -0.00111 0.00360 0.00249 2.02146 A6 2.14004 -0.00047 0.00115 -0.00370 -0.00256 2.13748 A7 2.07069 -0.00022 -0.00051 -0.00069 -0.00120 2.06949 A8 2.15525 0.00021 0.00160 -0.00051 0.00109 2.15634 A9 2.05621 0.00000 -0.00112 0.00137 0.00025 2.05646 A10 2.10565 0.00031 0.00054 0.00108 0.00161 2.10726 A11 2.07773 -0.00018 -0.00030 -0.00059 -0.00089 2.07685 A12 2.09980 -0.00013 -0.00024 -0.00048 -0.00072 2.09907 A13 2.07257 -0.00002 -0.00031 -0.00012 -0.00042 2.07214 A14 2.12094 -0.00001 0.00013 -0.00028 -0.00015 2.12079 A15 2.08965 0.00004 0.00018 0.00040 0.00058 2.09023 A16 2.13529 -0.00019 0.00018 -0.00085 -0.00067 2.13462 A17 2.06833 0.00017 -0.00004 0.00065 0.00061 2.06895 A18 2.07954 0.00003 -0.00014 0.00021 0.00007 2.07961 A19 2.04276 0.00005 -0.00066 0.00136 0.00069 2.04346 A20 2.04518 0.00016 -0.00053 0.00172 0.00119 2.04637 A21 2.19522 -0.00020 0.00120 -0.00306 -0.00187 2.19336 A22 2.02960 0.00014 -0.00072 0.00191 0.00117 2.03077 A23 2.05008 -0.00035 0.00015 -0.00095 -0.00081 2.04926 A24 2.20275 0.00024 0.00061 -0.00064 -0.00004 2.20271 D1 -0.03357 0.00005 -0.00005 0.00357 0.00352 -0.03005 D2 3.10591 -0.00001 -0.00028 0.00078 0.00050 3.10642 D3 3.10792 0.00008 0.00011 0.00427 0.00438 3.11230 D4 -0.03578 0.00001 -0.00011 0.00147 0.00136 -0.03442 D5 0.02773 -0.00005 -0.00027 -0.00283 -0.00310 0.02463 D6 -3.12084 -0.00002 0.00000 -0.00175 -0.00175 -3.12259 D7 -3.11376 -0.00007 -0.00043 -0.00353 -0.00396 -3.11772 D8 0.02085 -0.00005 -0.00017 -0.00244 -0.00261 0.01824 D9 0.01281 -0.00002 0.00032 -0.00168 -0.00136 0.01145 D10 -3.07885 -0.00009 0.00109 -0.00579 -0.00470 -3.08355 D11 -3.12653 0.00005 0.00056 0.00130 0.00185 -3.12468 D12 0.06499 -0.00002 0.00132 -0.00281 -0.00149 0.06351 D13 0.68400 0.00051 -0.00708 0.01922 0.01214 0.69614 D14 -2.41849 -0.00054 -0.00799 0.01085 0.00286 -2.41562 D15 -2.45972 0.00044 -0.00730 0.01640 0.00910 -2.45061 D16 0.72098 -0.00061 -0.00821 0.00804 -0.00018 0.72080 D17 0.01505 -0.00003 -0.00028 -0.00110 -0.00137 0.01368 D18 -3.12223 -0.00005 -0.00012 -0.00240 -0.00252 -3.12475 D19 3.10957 0.00004 -0.00093 0.00272 0.00180 3.11137 D20 -0.02771 0.00002 -0.00077 0.00142 0.00066 -0.02706 D21 -0.02080 0.00004 -0.00003 0.00183 0.00180 -0.01900 D22 3.12982 0.00001 0.00007 0.00039 0.00046 3.13028 D23 3.11642 0.00006 -0.00019 0.00315 0.00296 3.11939 D24 -0.01614 0.00003 -0.00009 0.00170 0.00162 -0.01452 D25 -0.00103 0.00000 0.00031 0.00016 0.00047 -0.00056 D26 -3.13560 -0.00003 0.00004 -0.00093 -0.00089 -3.13649 D27 3.13170 0.00003 0.00021 0.00158 0.00179 3.13349 D28 -0.00287 0.00000 -0.00006 0.00049 0.00043 -0.00244 D29 -3.13409 0.00029 0.00013 0.00254 0.00267 -3.13142 D30 0.01304 -0.00030 -0.00061 -0.00153 -0.00214 0.01090 D31 0.00075 0.00031 0.00039 0.00359 0.00397 0.00473 D32 -3.13530 -0.00028 -0.00035 -0.00048 -0.00084 -3.13614 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.013912 0.001800 NO RMS Displacement 0.003679 0.001200 NO Predicted change in Energy=-2.645215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009288 -0.024979 0.012387 2 6 0 0.004854 0.000524 1.393751 3 6 0 1.185817 0.028380 2.128314 4 6 0 2.396556 0.044305 1.441858 5 6 0 2.425149 0.048951 0.059585 6 6 0 1.227603 0.014446 -0.629746 7 7 0 1.247314 0.012496 -2.106119 8 8 0 2.330880 0.036662 -2.642218 9 8 0 0.180680 -0.012297 -2.673683 10 1 0 3.356737 0.071673 -0.485456 11 1 0 3.317695 0.050036 2.005337 12 35 0 1.242503 -0.026969 4.002444 13 7 0 -1.327315 0.003076 2.033163 14 8 0 -2.166098 -0.707003 1.528928 15 8 0 -1.486469 0.730472 2.982099 16 1 0 -0.915554 -0.073595 -0.542795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381607 0.000000 3 C 2.421614 1.391055 0.000000 4 C 2.783386 2.392587 1.391892 0.000000 5 C 2.417452 2.764086 2.411639 1.382576 0.000000 6 C 1.377744 2.364286 2.758412 2.378842 1.382203 7 N 2.454013 3.713885 4.234909 3.729599 2.465542 8 O 3.527112 4.658406 4.906038 4.084611 2.703475 9 O 2.691562 4.071252 4.906233 4.674504 3.537251 10 H 3.385647 3.843384 3.398023 2.153424 1.079557 11 H 3.863035 3.369185 2.135532 1.079833 2.140699 12 Br 4.176287 2.887527 1.875804 2.809540 4.117104 13 N 2.422980 1.477677 2.515060 3.770750 4.240059 14 O 2.738130 2.287334 3.483588 4.624917 4.879547 15 O 3.409866 2.297763 2.891884 4.233326 4.930143 16 H 1.079779 2.145426 3.400144 3.863007 3.396789 6 7 8 9 10 6 C 0.000000 7 N 1.476506 0.000000 8 O 2.295159 1.209174 0.000000 9 O 2.296615 1.208491 2.150988 0.000000 10 H 2.134785 2.660774 2.388562 3.857814 0.000000 11 H 3.363543 4.603473 4.751184 5.633647 2.491193 12 Br 4.632399 6.108692 6.733509 6.760055 4.961951 13 N 3.690369 4.874676 5.936557 4.942538 5.318693 14 O 4.086266 5.038117 6.178536 4.863324 5.930074 15 O 4.574309 5.820568 6.832749 5.942975 5.992878 16 H 2.146726 2.670092 3.867695 2.397117 4.275144 11 12 13 14 15 11 H 0.000000 12 Br 2.881109 0.000000 13 N 4.645331 3.237736 0.000000 14 O 5.556263 4.266062 1.209141 0.000000 15 O 4.949449 3.010334 1.206198 2.154051 0.000000 16 H 4.942536 5.031757 2.609787 2.501420 3.660238 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237744 0.831868 0.002313 2 6 0 -0.134985 0.676020 0.015104 3 6 0 -0.728101 -0.582221 0.006389 4 6 0 0.093745 -1.705549 -0.001820 5 6 0 1.469982 -1.574370 0.014928 6 6 0 2.016295 -0.304715 0.016995 7 7 0 3.485012 -0.153674 0.028245 8 8 0 4.142745 -1.168310 0.030083 9 8 0 3.925467 0.971669 0.035594 10 1 0 2.119018 -2.437027 0.019233 11 1 0 -0.359371 -2.685452 -0.024520 12 35 0 -2.582693 -0.853579 -0.067755 13 7 0 -0.924274 1.924875 0.045278 14 8 0 -0.516033 2.834535 -0.638740 15 8 0 -1.889817 1.954300 0.767617 16 1 0 1.682460 1.815608 -0.017839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1172742 0.3578968 0.2759187 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.8383368978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.11D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000057 -0.000278 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(RM062X) = -3214.86609427 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333559 -0.000147950 0.000099069 2 6 -0.000566797 0.000083908 0.000171283 3 6 -0.000071283 0.000192451 0.000077331 4 6 0.000174262 -0.000070081 -0.000210534 5 6 0.000090003 0.000040393 0.000503037 6 6 -0.000264903 -0.000008318 -0.000584738 7 7 -0.000074775 -0.000005692 -0.000328099 8 8 -0.000392181 -0.000032297 0.000256171 9 8 0.000496298 -0.000003552 0.000301699 10 1 -0.000016909 -0.000013159 0.000016870 11 1 -0.000020839 0.000006163 0.000022269 12 35 0.000195079 -0.000051264 -0.000064502 13 7 -0.000275590 -0.000049276 0.000127024 14 8 0.000495073 0.000497044 0.000203091 15 8 -0.000057564 -0.000433180 -0.000610639 16 1 -0.000043433 -0.000005190 0.000020668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610639 RMS 0.000258802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728999 RMS 0.000199119 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 6 5 7 8 9 10 DE= -2.24D-05 DEPred=-2.65D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 4.4347D-01 6.9872D-02 Trust test= 8.48D-01 RLast= 2.33D-02 DXMaxT set to 2.64D-01 ITU= 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00293 0.00747 0.01795 0.01828 0.02148 Eigenvalues --- 0.02174 0.02195 0.02211 0.02218 0.02247 Eigenvalues --- 0.02273 0.11299 0.12530 0.15786 0.16002 Eigenvalues --- 0.16003 0.19209 0.20324 0.23021 0.23825 Eigenvalues --- 0.24541 0.24952 0.24999 0.25030 0.25080 Eigenvalues --- 0.25639 0.28881 0.35049 0.35490 0.35595 Eigenvalues --- 0.35760 0.36675 0.42817 0.44014 0.46206 Eigenvalues --- 0.47244 0.48025 0.48241 0.89178 0.89282 Eigenvalues --- 0.89579 0.96672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.18350529D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88055 0.11945 Iteration 1 RMS(Cart)= 0.00691328 RMS(Int)= 0.00005622 Iteration 2 RMS(Cart)= 0.00005900 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61086 -0.00001 -0.00026 0.00084 0.00057 2.61143 R2 2.60356 -0.00010 -0.00003 -0.00042 -0.00045 2.60311 R3 2.04049 0.00003 0.00006 -0.00011 -0.00005 2.04044 R4 2.62871 0.00027 0.00000 0.00078 0.00079 2.62950 R5 2.79240 -0.00027 0.00085 -0.00171 -0.00086 2.79155 R6 2.63029 0.00009 -0.00015 0.00073 0.00058 2.63088 R7 3.54476 -0.00006 -0.00007 -0.00008 -0.00015 3.54461 R8 2.61269 -0.00026 -0.00001 -0.00063 -0.00064 2.61205 R9 2.04059 -0.00001 -0.00002 0.00000 -0.00002 2.04057 R10 2.61199 0.00021 -0.00016 0.00069 0.00052 2.61251 R11 2.04007 -0.00002 0.00003 -0.00011 -0.00008 2.03999 R12 2.79019 -0.00022 0.00072 -0.00165 -0.00093 2.78926 R13 2.28501 -0.00048 -0.00029 0.00000 -0.00029 2.28472 R14 2.28372 -0.00057 -0.00025 -0.00023 -0.00048 2.28324 R15 2.28495 -0.00073 -0.00028 -0.00014 -0.00042 2.28452 R16 2.27938 -0.00073 -0.00027 -0.00035 -0.00061 2.27877 A1 2.05817 0.00022 -0.00009 0.00148 0.00139 2.05956 A2 2.10849 -0.00016 0.00012 -0.00156 -0.00144 2.10705 A3 2.11653 -0.00006 -0.00003 0.00008 0.00005 2.11658 A4 2.12423 -0.00018 -0.00001 -0.00098 -0.00099 2.12325 A5 2.02146 -0.00030 -0.00030 -0.00156 -0.00185 2.01961 A6 2.13748 0.00048 0.00031 0.00254 0.00284 2.14032 A7 2.06949 -0.00002 0.00014 -0.00056 -0.00042 2.06907 A8 2.15634 0.00038 -0.00013 0.00346 0.00332 2.15967 A9 2.05646 -0.00037 -0.00003 -0.00304 -0.00308 2.05338 A10 2.10726 0.00004 -0.00019 0.00096 0.00077 2.10803 A11 2.07685 -0.00004 0.00011 -0.00070 -0.00060 2.07625 A12 2.09907 0.00000 0.00009 -0.00026 -0.00017 2.09890 A13 2.07214 0.00009 0.00005 -0.00002 0.00003 2.07217 A14 2.12079 -0.00004 0.00002 -0.00008 -0.00007 2.12072 A15 2.09023 -0.00005 -0.00007 0.00010 0.00003 2.09026 A16 2.13462 -0.00016 0.00008 -0.00091 -0.00083 2.13379 A17 2.06895 0.00006 -0.00007 0.00051 0.00044 2.06939 A18 2.07961 0.00010 -0.00001 0.00039 0.00039 2.08000 A19 2.04346 -0.00003 -0.00008 -0.00003 -0.00011 2.04334 A20 2.04637 -0.00003 -0.00014 0.00022 0.00008 2.04645 A21 2.19336 0.00006 0.00022 -0.00019 0.00004 2.19339 A22 2.03077 -0.00016 -0.00014 -0.00034 -0.00048 2.03030 A23 2.04926 0.00023 0.00010 0.00114 0.00124 2.05050 A24 2.20271 -0.00007 0.00001 -0.00077 -0.00076 2.20195 D1 -0.03005 -0.00002 -0.00042 -0.00034 -0.00076 -0.03081 D2 3.10642 0.00002 -0.00006 0.00044 0.00038 3.10680 D3 3.11230 -0.00001 -0.00052 0.00053 0.00001 3.11231 D4 -0.03442 0.00004 -0.00016 0.00132 0.00115 -0.03327 D5 0.02463 0.00003 0.00037 0.00028 0.00065 0.02528 D6 -3.12259 0.00002 0.00021 0.00030 0.00051 -3.12208 D7 -3.11772 0.00001 0.00047 -0.00060 -0.00013 -3.11785 D8 0.01824 0.00000 0.00031 -0.00058 -0.00027 0.01798 D9 0.01145 -0.00001 0.00016 -0.00026 -0.00010 0.01135 D10 -3.08355 0.00009 0.00056 0.00365 0.00422 -3.07933 D11 -3.12468 -0.00005 -0.00022 -0.00108 -0.00131 -3.12598 D12 0.06351 0.00005 0.00018 0.00283 0.00301 0.06652 D13 0.69614 -0.00013 -0.00145 -0.01901 -0.02046 0.67568 D14 -2.41562 0.00003 -0.00034 -0.01999 -0.02033 -2.43596 D15 -2.45061 -0.00009 -0.00109 -0.01823 -0.01932 -2.46993 D16 0.72080 0.00007 0.00002 -0.01921 -0.01919 0.70161 D17 0.01368 0.00003 0.00016 0.00093 0.00109 0.01477 D18 -3.12475 0.00003 0.00030 0.00070 0.00100 -3.12375 D19 3.11137 -0.00004 -0.00022 -0.00259 -0.00280 3.10857 D20 -0.02706 -0.00005 -0.00008 -0.00282 -0.00289 -0.02995 D21 -0.01900 -0.00003 -0.00022 -0.00100 -0.00121 -0.02021 D22 3.13028 -0.00001 -0.00005 -0.00020 -0.00026 3.13002 D23 3.11939 -0.00003 -0.00035 -0.00077 -0.00112 3.11826 D24 -0.01452 0.00000 -0.00019 0.00002 -0.00017 -0.01469 D25 -0.00056 0.00000 -0.00006 0.00040 0.00034 -0.00022 D26 -3.13649 0.00001 0.00011 0.00037 0.00047 -3.13601 D27 3.13349 -0.00002 -0.00021 -0.00039 -0.00060 3.13289 D28 -0.00244 -0.00001 -0.00005 -0.00041 -0.00046 -0.00291 D29 -3.13142 0.00001 -0.00032 0.00114 0.00082 -3.13060 D30 0.01090 0.00001 0.00026 0.00045 0.00070 0.01161 D31 0.00473 0.00000 -0.00047 0.00116 0.00068 0.00541 D32 -3.13614 0.00000 0.00010 0.00047 0.00057 -3.13557 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.030776 0.001800 NO RMS Displacement 0.006914 0.001200 NO Predicted change in Energy=-5.694266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009872 -0.025773 0.013496 2 6 0 0.004589 0.001991 1.395118 3 6 0 1.186175 0.031488 2.129406 4 6 0 2.396632 0.046588 1.441812 5 6 0 2.425170 0.050146 0.059872 6 6 0 1.227417 0.013909 -0.629567 7 7 0 1.246569 0.010161 -2.105450 8 8 0 2.329858 0.033734 -2.641792 9 8 0 0.179995 -0.015501 -2.672548 10 1 0 3.356738 0.072458 -0.485136 11 1 0 3.317881 0.052628 2.005092 12 35 0 1.250101 -0.027057 4.003127 13 7 0 -1.328727 0.003504 2.031083 14 8 0 -2.170823 -0.691890 1.512642 15 8 0 -1.486413 0.715430 2.991513 16 1 0 -0.915393 -0.075640 -0.540819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381911 0.000000 3 C 2.421579 1.391472 0.000000 4 C 2.782435 2.392914 1.392199 0.000000 5 C 2.416936 2.764853 2.412142 1.382239 0.000000 6 C 1.377505 2.365332 2.759337 2.378811 1.382481 7 N 2.453700 3.714371 4.235340 3.729214 2.465627 8 O 3.526533 4.658811 4.906358 4.084170 2.703395 9 O 2.691446 4.071483 4.906462 4.673894 3.537123 10 H 3.385232 3.844115 3.398361 2.153045 1.079514 11 H 3.862062 3.369352 2.135432 1.079824 2.140284 12 Br 4.177957 2.890304 1.875724 2.807185 4.115337 13 N 2.421438 1.477222 2.516979 3.771922 4.240234 14 O 2.728842 2.286416 3.488998 4.627311 4.876916 15 O 3.414211 2.297947 2.890282 4.234024 4.933316 16 H 1.079753 2.144818 3.399730 3.862029 3.396471 6 7 8 9 10 6 C 0.000000 7 N 1.476012 0.000000 8 O 2.294520 1.209022 0.000000 9 O 2.296024 1.208238 2.150647 0.000000 10 H 2.135017 2.661223 2.388963 3.858005 0.000000 11 H 3.363475 4.603117 4.750797 5.633052 2.490610 12 Br 4.632930 6.108691 6.732348 6.760909 4.959065 13 N 3.689585 4.872689 5.934806 4.939711 5.318806 14 O 4.078633 5.026135 6.167818 4.847645 5.926995 15 O 4.579217 5.826288 6.838331 5.949182 5.996384 16 H 2.146515 2.670115 3.867520 2.397449 4.275060 11 12 13 14 15 11 H 0.000000 12 Br 2.876492 0.000000 13 N 4.646940 3.246575 0.000000 14 O 5.560817 4.283368 1.208917 0.000000 15 O 4.949098 3.010508 1.205873 2.153143 0.000000 16 H 4.941530 5.033802 2.606105 2.484465 3.664591 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238257 0.830239 0.001901 2 6 0 -0.135170 0.678057 0.016565 3 6 0 -0.730615 -0.579557 0.009638 4 6 0 0.089958 -1.704194 0.001209 5 6 0 1.466134 -1.575881 0.017280 6 6 0 2.015229 -0.307122 0.017442 7 7 0 3.483721 -0.158643 0.027342 8 8 0 4.139517 -1.174350 0.029098 9 8 0 3.926105 0.965677 0.033643 10 1 0 2.113309 -2.439881 0.021632 11 1 0 -0.365016 -2.683236 -0.021055 12 35 0 -2.584501 -0.854071 -0.068407 13 7 0 -0.918522 1.930146 0.045151 14 8 0 -0.494494 2.843269 -0.624092 15 8 0 -1.895387 1.959458 0.751554 16 1 0 1.684160 1.813384 -0.019633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1152421 0.3580812 0.2756990 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.6975523769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.12D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000203 0.000770 Ang= -0.09 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.86610027 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245308 0.000034475 0.000077677 2 6 -0.000042552 0.000051696 -0.000024543 3 6 -0.000050333 -0.000117327 -0.000132144 4 6 0.000076627 0.000057033 -0.000102769 5 6 -0.000021455 -0.000009155 0.000229499 6 6 -0.000096892 0.000001675 -0.000128280 7 7 -0.000007161 -0.000031413 -0.000231144 8 8 -0.000096045 -0.000015150 0.000112834 9 8 0.000144581 -0.000007176 0.000102679 10 1 0.000015221 -0.000004890 -0.000006017 11 1 -0.000018240 0.000016946 0.000014190 12 35 -0.000136902 0.000081059 -0.000018828 13 7 -0.000167231 -0.000090357 0.000170682 14 8 0.000078822 0.000122457 0.000108903 15 8 0.000077353 -0.000083857 -0.000153925 16 1 -0.000001101 -0.000006016 -0.000018814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245308 RMS 0.000099515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348140 RMS 0.000089720 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 6 5 7 8 9 10 11 DE= -6.00D-06 DEPred=-5.69D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 4.4347D-01 1.2278D-01 Trust test= 1.05D+00 RLast= 4.09D-02 DXMaxT set to 2.64D-01 ITU= 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00282 0.00745 0.01795 0.01828 0.02161 Eigenvalues --- 0.02173 0.02209 0.02211 0.02239 0.02247 Eigenvalues --- 0.02376 0.11714 0.12553 0.15802 0.16000 Eigenvalues --- 0.16003 0.19178 0.20817 0.22687 0.24179 Eigenvalues --- 0.24645 0.24901 0.24999 0.25032 0.25403 Eigenvalues --- 0.26211 0.31498 0.35350 0.35490 0.35628 Eigenvalues --- 0.35911 0.36787 0.42829 0.44189 0.45859 Eigenvalues --- 0.47301 0.48353 0.50220 0.89240 0.89281 Eigenvalues --- 0.89580 0.92833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-9.09519096D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78490 0.19655 0.01855 Iteration 1 RMS(Cart)= 0.00091381 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61143 -0.00001 -0.00016 0.00005 -0.00011 2.61132 R2 2.60311 -0.00003 0.00009 -0.00013 -0.00004 2.60307 R3 2.04044 0.00001 0.00002 0.00004 0.00006 2.04050 R4 2.62950 -0.00021 -0.00017 -0.00012 -0.00029 2.62921 R5 2.79155 0.00006 0.00032 -0.00014 0.00018 2.79172 R6 2.63088 0.00001 -0.00015 0.00013 -0.00002 2.63086 R7 3.54461 -0.00003 0.00002 -0.00009 -0.00007 3.54453 R8 2.61205 -0.00011 0.00014 -0.00031 -0.00018 2.61187 R9 2.04057 -0.00001 0.00000 -0.00002 -0.00002 2.04055 R10 2.61251 0.00008 -0.00014 0.00026 0.00012 2.61263 R11 2.03999 0.00002 0.00002 0.00003 0.00005 2.04004 R12 2.78926 0.00002 0.00031 -0.00023 0.00008 2.78934 R13 2.28472 -0.00015 0.00002 -0.00018 -0.00016 2.28456 R14 2.28324 -0.00016 0.00006 -0.00023 -0.00017 2.28307 R15 2.28452 -0.00018 0.00005 -0.00026 -0.00021 2.28431 R16 2.27877 -0.00018 0.00009 -0.00027 -0.00018 2.27859 A1 2.05956 0.00005 -0.00031 0.00045 0.00013 2.05969 A2 2.10705 -0.00002 0.00033 -0.00033 0.00000 2.10705 A3 2.11658 -0.00003 -0.00001 -0.00012 -0.00013 2.11644 A4 2.12325 -0.00005 0.00021 -0.00038 -0.00017 2.12308 A5 2.01961 0.00035 0.00035 0.00058 0.00093 2.02054 A6 2.14032 -0.00030 -0.00056 -0.00020 -0.00076 2.13956 A7 2.06907 0.00011 0.00011 0.00021 0.00033 2.06940 A8 2.15967 -0.00026 -0.00073 -0.00008 -0.00082 2.15885 A9 2.05338 0.00016 0.00066 -0.00009 0.00057 2.05395 A10 2.10803 -0.00006 -0.00020 -0.00008 -0.00027 2.10776 A11 2.07625 0.00002 0.00015 -0.00004 0.00011 2.07636 A12 2.09890 0.00004 0.00005 0.00011 0.00016 2.09907 A13 2.07217 0.00003 0.00000 0.00017 0.00017 2.07235 A14 2.12072 -0.00001 0.00002 -0.00004 -0.00002 2.12071 A15 2.09026 -0.00003 -0.00002 -0.00014 -0.00015 2.09010 A16 2.13379 -0.00007 0.00019 -0.00037 -0.00018 2.13361 A17 2.06939 0.00005 -0.00011 0.00022 0.00012 2.06950 A18 2.08000 0.00002 -0.00008 0.00015 0.00006 2.08006 A19 2.04334 -0.00005 0.00001 -0.00026 -0.00024 2.04310 A20 2.04645 -0.00001 -0.00004 -0.00014 -0.00017 2.04627 A21 2.19339 0.00006 0.00003 0.00039 0.00042 2.19381 A22 2.03030 0.00015 0.00008 0.00019 0.00028 2.03057 A23 2.05050 -0.00015 -0.00025 -0.00019 -0.00044 2.05006 A24 2.20195 0.00000 0.00017 -0.00001 0.00015 2.20210 D1 -0.03081 0.00001 0.00010 0.00004 0.00014 -0.03068 D2 3.10680 -0.00001 -0.00009 0.00005 -0.00004 3.10676 D3 3.11231 0.00001 -0.00008 0.00014 0.00006 3.11237 D4 -0.03327 -0.00001 -0.00027 0.00016 -0.00012 -0.03338 D5 0.02528 -0.00001 -0.00008 -0.00003 -0.00011 0.02517 D6 -3.12208 0.00000 -0.00008 0.00002 -0.00006 -3.12214 D7 -3.11785 -0.00001 0.00010 -0.00014 -0.00003 -3.11788 D8 0.01798 0.00000 0.00011 -0.00009 0.00002 0.01800 D9 0.01135 0.00000 0.00005 0.00013 0.00018 0.01153 D10 -3.07933 -0.00006 -0.00082 -0.00091 -0.00173 -3.08106 D11 -3.12598 0.00002 0.00025 0.00012 0.00037 -3.12562 D12 0.06652 -0.00005 -0.00062 -0.00092 -0.00154 0.06498 D13 0.67568 0.00000 0.00418 -0.00312 0.00106 0.67674 D14 -2.43596 -0.00001 0.00432 -0.00290 0.00142 -2.43453 D15 -2.46993 -0.00001 0.00399 -0.00311 0.00088 -2.46905 D16 0.70161 -0.00002 0.00413 -0.00288 0.00125 0.70286 D17 0.01477 -0.00002 -0.00021 -0.00033 -0.00054 0.01423 D18 -3.12375 -0.00002 -0.00017 -0.00032 -0.00049 -3.12424 D19 3.10857 0.00003 0.00057 0.00064 0.00121 3.10978 D20 -0.02995 0.00004 0.00061 0.00066 0.00127 -0.02868 D21 -0.02021 0.00002 0.00023 0.00034 0.00057 -0.01965 D22 3.13002 0.00001 0.00005 0.00020 0.00025 3.13027 D23 3.11826 0.00002 0.00019 0.00033 0.00051 3.11878 D24 -0.01469 0.00001 0.00001 0.00019 0.00019 -0.01450 D25 -0.00022 -0.00001 -0.00008 -0.00015 -0.00023 -0.00045 D26 -3.13601 -0.00001 -0.00009 -0.00020 -0.00029 -3.13630 D27 3.13289 0.00001 0.00010 -0.00002 0.00008 3.13297 D28 -0.00291 0.00000 0.00009 -0.00007 0.00003 -0.00288 D29 -3.13060 0.00000 -0.00023 0.00056 0.00033 -3.13027 D30 0.01161 0.00001 -0.00011 0.00056 0.00045 0.01205 D31 0.00541 0.00000 -0.00022 0.00060 0.00038 0.00579 D32 -3.13557 0.00001 -0.00011 0.00060 0.00050 -3.13507 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.004002 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-8.203139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009922 -0.025855 0.013174 2 6 0 0.004443 0.001484 1.394745 3 6 0 1.185920 0.030762 2.128928 4 6 0 2.396569 0.046308 1.441700 5 6 0 2.425141 0.049862 0.059856 6 6 0 1.227462 0.013862 -0.629855 7 7 0 1.246808 0.010488 -2.105778 8 8 0 2.330233 0.033732 -2.641668 9 8 0 0.180274 -0.014440 -2.672796 10 1 0 3.356754 0.072289 -0.485126 11 1 0 3.317701 0.052644 2.005150 12 35 0 1.248250 -0.025729 4.002727 13 7 0 -1.328456 0.003055 2.031801 14 8 0 -2.170916 -0.692744 1.514760 15 8 0 -1.485171 0.715966 2.991539 16 1 0 -0.915293 -0.075507 -0.541306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381852 0.000000 3 C 2.421279 1.391320 0.000000 4 C 2.782441 2.393007 1.392190 0.000000 5 C 2.416856 2.764787 2.411865 1.382144 0.000000 6 C 1.377486 2.365361 2.759147 2.378908 1.382545 7 N 2.453806 3.714460 4.235192 3.729320 2.465763 8 O 3.526412 4.658644 4.905919 4.083926 2.703238 9 O 2.691391 4.071371 4.906111 4.673835 3.537082 10 H 3.385147 3.844075 3.398164 2.152972 1.079542 11 H 3.862064 3.369405 2.135484 1.079815 2.140290 12 Br 4.177318 2.889527 1.875686 2.807611 4.115461 13 N 2.422178 1.477316 2.516404 3.771723 4.240312 14 O 2.730486 2.286600 3.488411 4.627467 4.877699 15 O 3.414126 2.297647 2.889347 4.233007 4.932443 16 H 1.079785 2.144792 3.399491 3.862069 3.396411 6 7 8 9 10 6 C 0.000000 7 N 1.476054 0.000000 8 O 2.294317 1.208937 0.000000 9 O 2.295869 1.208150 2.150724 0.000000 10 H 2.135004 2.661241 2.388704 3.857907 0.000000 11 H 3.363607 4.603271 4.750618 5.633039 2.490660 12 Br 4.632797 6.108612 6.732177 6.760422 4.959457 13 N 3.690155 4.873561 5.935339 4.940628 5.318919 14 O 4.080151 5.028286 6.169603 4.850136 5.927895 15 O 4.578844 5.826152 6.837819 5.949108 5.995477 16 H 2.146445 2.670140 3.867414 2.397341 4.274971 11 12 13 14 15 11 H 0.000000 12 Br 2.877339 0.000000 13 N 4.646498 3.244193 0.000000 14 O 5.560665 4.280839 1.208804 0.000000 15 O 4.947781 3.007358 1.205777 2.153041 0.000000 16 H 4.941569 5.033054 2.607251 2.486962 3.664994 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238163 0.830462 0.001834 2 6 0 -0.135157 0.677780 0.015884 3 6 0 -0.729860 -0.580013 0.008345 4 6 0 0.090948 -1.704469 0.000150 5 6 0 1.466965 -1.575496 0.016405 6 6 0 2.015683 -0.306505 0.017199 7 7 0 3.484157 -0.157470 0.027673 8 8 0 4.140045 -1.173017 0.028899 9 8 0 3.925882 0.967008 0.035050 10 1 0 2.114562 -2.439215 0.020716 11 1 0 -0.363704 -2.683651 -0.022125 12 35 0 -2.583870 -0.853937 -0.067887 13 7 0 -0.920192 1.928918 0.044748 14 8 0 -0.497988 2.842647 -0.624617 15 8 0 -1.896359 1.956631 0.752016 16 1 0 1.683731 1.813804 -0.019176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1160224 0.3580708 0.2757454 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.8094994455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.11D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000015 -0.000192 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(RM062X) = -3214.86610045 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088901 -0.000006334 0.000016592 2 6 -0.000040946 0.000006473 0.000003546 3 6 -0.000020978 0.000019663 -0.000010741 4 6 0.000035842 0.000001481 -0.000033867 5 6 0.000006781 0.000003887 0.000098231 6 6 -0.000054089 -0.000008249 -0.000044433 7 7 -0.000002208 -0.000012889 0.000025337 8 8 -0.000039786 -0.000019590 -0.000023787 9 8 0.000084726 -0.000017123 -0.000025455 10 1 0.000003334 -0.000002361 0.000007300 11 1 -0.000013954 0.000013167 0.000016458 12 35 0.000024416 0.000010972 0.000017634 13 7 -0.000039268 0.000005641 -0.000019022 14 8 0.000019600 0.000018753 0.000029032 15 8 -0.000052463 -0.000008770 -0.000047055 16 1 0.000000092 -0.000004722 -0.000009769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098231 RMS 0.000032237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079546 RMS 0.000028173 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 6 5 7 8 9 10 11 12 DE= -1.79D-07 DEPred=-8.20D-07 R= 2.18D-01 Trust test= 2.18D-01 RLast= 4.46D-03 DXMaxT set to 2.64D-01 ITU= 0 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00331 0.00738 0.01794 0.01824 0.02162 Eigenvalues --- 0.02173 0.02200 0.02212 0.02242 0.02243 Eigenvalues --- 0.02419 0.11939 0.12558 0.15741 0.15953 Eigenvalues --- 0.16004 0.18985 0.19348 0.22312 0.24012 Eigenvalues --- 0.24495 0.24922 0.25001 0.25039 0.25796 Eigenvalues --- 0.26167 0.34890 0.35483 0.35573 0.35768 Eigenvalues --- 0.36607 0.38773 0.43001 0.44309 0.45121 Eigenvalues --- 0.47324 0.48192 0.53108 0.87071 0.89255 Eigenvalues --- 0.89497 0.90054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-9.75927680D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82430 0.12709 0.03921 0.00941 Iteration 1 RMS(Cart)= 0.00093814 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 0.00001 -0.00003 0.00004 0.00001 2.61133 R2 2.60307 -0.00003 0.00003 -0.00006 -0.00004 2.60304 R3 2.04050 0.00001 0.00000 0.00003 0.00002 2.04052 R4 2.62921 0.00005 0.00001 0.00001 0.00002 2.62924 R5 2.79172 0.00004 0.00008 -0.00006 0.00001 2.79174 R6 2.63086 0.00002 -0.00004 0.00007 0.00003 2.63089 R7 3.54453 0.00002 0.00001 0.00006 0.00007 3.54460 R8 2.61187 -0.00004 0.00006 -0.00017 -0.00011 2.61177 R9 2.04055 0.00000 0.00000 -0.00001 -0.00001 2.04055 R10 2.61263 0.00003 -0.00006 0.00015 0.00009 2.61273 R11 2.04004 0.00000 0.00000 0.00001 0.00001 2.04005 R12 2.78934 0.00003 0.00009 -0.00009 0.00000 2.78933 R13 2.28456 -0.00004 0.00002 -0.00006 -0.00004 2.28452 R14 2.28307 -0.00005 0.00003 -0.00009 -0.00006 2.28302 R15 2.28431 -0.00004 0.00004 -0.00011 -0.00007 2.28424 R16 2.27859 -0.00003 0.00004 -0.00009 -0.00004 2.27854 A1 2.05969 0.00005 -0.00010 0.00030 0.00020 2.05989 A2 2.10705 -0.00003 0.00008 -0.00015 -0.00007 2.10697 A3 2.11644 -0.00003 0.00002 -0.00014 -0.00013 2.11632 A4 2.12308 -0.00004 0.00008 -0.00023 -0.00015 2.12292 A5 2.02054 -0.00003 -0.00010 0.00025 0.00016 2.02070 A6 2.13956 0.00008 0.00002 -0.00002 0.00000 2.13956 A7 2.06940 0.00000 -0.00003 0.00009 0.00007 2.06946 A8 2.15885 0.00007 -0.00003 -0.00001 -0.00003 2.15882 A9 2.05395 -0.00007 0.00005 -0.00008 -0.00003 2.05392 A10 2.10776 0.00001 0.00000 -0.00003 -0.00003 2.10773 A11 2.07636 -0.00001 0.00002 -0.00005 -0.00003 2.07633 A12 2.09907 0.00000 -0.00001 0.00007 0.00006 2.09912 A13 2.07235 0.00002 -0.00003 0.00013 0.00010 2.07245 A14 2.12071 -0.00001 0.00001 -0.00002 -0.00001 2.12069 A15 2.09010 -0.00001 0.00002 -0.00011 -0.00009 2.09001 A16 2.13361 -0.00003 0.00008 -0.00026 -0.00018 2.13343 A17 2.06950 0.00002 -0.00005 0.00015 0.00010 2.06960 A18 2.08006 0.00002 -0.00003 0.00011 0.00008 2.08013 A19 2.04310 0.00004 0.00004 0.00004 0.00008 2.04318 A20 2.04627 0.00004 0.00002 0.00008 0.00010 2.04637 A21 2.19381 -0.00008 -0.00006 -0.00012 -0.00018 2.19363 A22 2.03057 0.00000 -0.00004 0.00008 0.00004 2.03061 A23 2.05006 0.00005 0.00002 0.00000 0.00003 2.05009 A24 2.20210 -0.00004 0.00001 -0.00008 -0.00007 2.20203 D1 -0.03068 0.00000 -0.00002 0.00004 0.00002 -0.03066 D2 3.10676 0.00000 -0.00002 0.00024 0.00022 3.10698 D3 3.11237 0.00000 -0.00005 0.00014 0.00008 3.11245 D4 -0.03338 0.00001 -0.00005 0.00034 0.00029 -0.03309 D5 0.02517 0.00000 0.00002 0.00002 0.00004 0.02521 D6 -3.12214 0.00000 0.00000 -0.00001 -0.00001 -3.12215 D7 -3.11788 0.00000 0.00005 -0.00008 -0.00003 -3.11791 D8 0.01800 0.00000 0.00003 -0.00011 -0.00008 0.01792 D9 0.01153 0.00000 -0.00001 -0.00003 -0.00004 0.01149 D10 -3.08106 0.00001 0.00014 -0.00015 -0.00001 -3.08107 D11 -3.12562 -0.00001 -0.00002 -0.00024 -0.00026 -3.12588 D12 0.06498 0.00001 0.00014 -0.00037 -0.00023 0.06475 D13 0.67674 0.00001 0.00069 0.00205 0.00275 0.67949 D14 -2.43453 0.00001 0.00071 0.00188 0.00259 -2.43194 D15 -2.46905 0.00002 0.00070 0.00225 0.00295 -2.46610 D16 0.70286 0.00002 0.00072 0.00208 0.00280 0.70566 D17 0.01423 0.00000 0.00006 -0.00005 0.00000 0.01423 D18 -3.12424 0.00000 0.00006 -0.00003 0.00003 -3.12420 D19 3.10978 -0.00001 -0.00009 0.00007 -0.00003 3.10975 D20 -0.02868 -0.00001 -0.00009 0.00009 0.00000 -0.02868 D21 -0.01965 0.00000 -0.00006 0.00011 0.00005 -0.01960 D22 3.13027 0.00000 -0.00004 0.00010 0.00006 3.13033 D23 3.11878 0.00000 -0.00006 0.00008 0.00002 3.11879 D24 -0.01450 0.00000 -0.00004 0.00007 0.00003 -0.01447 D25 -0.00045 0.00000 0.00002 -0.00009 -0.00007 -0.00052 D26 -3.13630 0.00000 0.00004 -0.00005 -0.00002 -3.13632 D27 3.13297 0.00000 0.00000 -0.00008 -0.00008 3.13289 D28 -0.00288 0.00000 0.00001 -0.00004 -0.00003 -0.00291 D29 -3.13027 0.00000 -0.00012 0.00052 0.00040 -3.12987 D30 0.01205 0.00000 -0.00009 0.00045 0.00035 0.01241 D31 0.00579 0.00000 -0.00014 0.00049 0.00035 0.00614 D32 -3.13507 0.00000 -0.00011 0.00041 0.00031 -3.13477 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004428 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-1.337540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009997 -0.025608 0.013183 2 6 0 0.004370 0.001603 1.394762 3 6 0 1.185894 0.030686 2.128901 4 6 0 2.396575 0.046117 1.441692 5 6 0 2.425134 0.049751 0.059903 6 6 0 1.227468 0.014009 -0.629942 7 7 0 1.246830 0.010747 -2.105863 8 8 0 2.330210 0.033470 -2.641816 9 8 0 0.180375 -0.013625 -2.672990 10 1 0 3.356757 0.072034 -0.485076 11 1 0 3.317677 0.052269 2.005186 12 35 0 1.248239 -0.025976 4.002733 13 7 0 -1.328503 0.002987 2.031890 14 8 0 -2.170105 -0.695087 1.516610 15 8 0 -1.486062 0.717835 2.990017 16 1 0 -0.915217 -0.075034 -0.541342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381858 0.000000 3 C 2.421191 1.391332 0.000000 4 C 2.782363 2.393080 1.392209 0.000000 5 C 2.416764 2.764826 2.411811 1.382089 0.000000 6 C 1.377467 2.365491 2.759207 2.378973 1.382595 7 N 2.453861 3.714588 4.235250 3.729385 2.465860 8 O 3.526457 4.658810 4.906038 4.084067 2.703436 9 O 2.691597 4.071586 4.906240 4.673940 3.537183 10 H 3.385056 3.844119 3.398122 2.152918 1.079547 11 H 3.861980 3.369449 2.135479 1.079810 2.140271 12 Br 4.177290 2.889547 1.875724 2.807633 4.115424 13 N 2.422308 1.477323 2.516420 3.771790 4.240366 14 O 2.731545 2.286605 3.487746 4.627047 4.877806 15 O 3.413567 2.297655 2.890163 4.233603 4.932480 16 H 1.079797 2.144764 3.399418 3.862004 3.396323 6 7 8 9 10 6 C 0.000000 7 N 1.476052 0.000000 8 O 2.294353 1.208914 0.000000 9 O 2.295912 1.208120 2.150577 0.000000 10 H 2.135000 2.661297 2.388894 3.857941 0.000000 11 H 3.363679 4.603352 4.750797 5.633145 2.490646 12 Br 4.632893 6.108706 6.732327 6.760603 4.959423 13 N 3.690319 4.873746 5.935540 4.940940 5.318980 14 O 4.080931 5.029509 6.170587 4.851999 5.928020 15 O 4.578506 5.825519 6.837385 5.948251 5.995518 16 H 2.146364 2.670119 3.867372 2.397502 4.274875 11 12 13 14 15 11 H 0.000000 12 Br 2.877306 0.000000 13 N 4.646517 3.244173 0.000000 14 O 5.559945 4.279438 1.208766 0.000000 15 O 4.948614 3.009195 1.205753 2.152949 0.000000 16 H 4.941498 5.033047 2.607377 2.488850 3.664015 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238096 0.830468 0.002009 2 6 0 -0.135234 0.677831 0.016037 3 6 0 -0.729791 -0.580044 0.008395 4 6 0 0.091088 -1.704470 0.000071 5 6 0 1.467039 -1.575385 0.016304 6 6 0 2.015794 -0.306356 0.017267 7 7 0 3.484256 -0.157227 0.027743 8 8 0 4.140282 -1.172659 0.028444 9 8 0 3.926008 0.967204 0.035598 10 1 0 2.114702 -2.439061 0.020459 11 1 0 -0.363536 -2.683656 -0.022316 12 35 0 -2.583815 -0.854127 -0.067868 13 7 0 -0.920431 1.928881 0.044718 14 8 0 -0.499981 2.841622 -0.627026 15 8 0 -1.895060 1.957519 0.754028 16 1 0 1.683631 1.813843 -0.018846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1158506 0.3580463 0.2757495 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.7762620573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.11D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000026 -0.000039 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(RM062X) = -3214.86610053 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004501 -0.000006486 -0.000001884 2 6 0.000026448 0.000005195 0.000004719 3 6 -0.000032933 0.000020056 -0.000003756 4 6 0.000003108 0.000001586 0.000001385 5 6 0.000007761 0.000003670 0.000008992 6 6 -0.000009847 -0.000004079 0.000016063 7 7 0.000010003 -0.000019816 0.000006142 8 8 0.000021718 -0.000014348 0.000002415 9 8 0.000009702 -0.000017047 -0.000004620 10 1 0.000004776 -0.000000930 0.000009053 11 1 -0.000009476 0.000013233 0.000013762 12 35 -0.000025823 0.000020984 -0.000003658 13 7 -0.000019630 -0.000010117 0.000003867 14 8 0.000006289 -0.000007431 -0.000038343 15 8 0.000005990 0.000027505 -0.000003226 16 1 -0.000002589 -0.000011976 -0.000010911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038343 RMS 0.000013916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038407 RMS 0.000009418 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 6 5 7 8 9 10 11 12 13 DE= -8.37D-08 DEPred=-1.34D-07 R= 6.26D-01 Trust test= 6.26D-01 RLast= 5.65D-03 DXMaxT set to 2.64D-01 ITU= 0 0 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00366 0.00725 0.01790 0.01819 0.02157 Eigenvalues --- 0.02167 0.02195 0.02212 0.02243 0.02253 Eigenvalues --- 0.02437 0.12222 0.12555 0.15590 0.15875 Eigenvalues --- 0.16003 0.18944 0.19771 0.22129 0.23731 Eigenvalues --- 0.24514 0.24947 0.25013 0.25034 0.25685 Eigenvalues --- 0.26849 0.35216 0.35481 0.35604 0.36304 Eigenvalues --- 0.36945 0.39154 0.43643 0.44227 0.44897 Eigenvalues --- 0.47199 0.48055 0.54325 0.87778 0.89252 Eigenvalues --- 0.89476 0.90831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.07645037D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81820 0.17512 0.01015 -0.00650 0.00303 Iteration 1 RMS(Cart)= 0.00017978 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 -0.00001 -0.00001 -0.00001 -0.00002 2.61132 R2 2.60304 -0.00001 0.00000 -0.00004 -0.00003 2.60300 R3 2.04052 0.00001 0.00000 0.00002 0.00002 2.04054 R4 2.62924 -0.00004 0.00000 -0.00006 -0.00006 2.62918 R5 2.79174 -0.00002 0.00001 -0.00003 -0.00001 2.79173 R6 2.63089 0.00001 -0.00001 0.00002 0.00001 2.63091 R7 3.54460 -0.00001 -0.00001 -0.00001 -0.00002 3.54458 R8 2.61177 0.00000 0.00002 -0.00002 0.00000 2.61177 R9 2.04055 0.00000 0.00000 0.00000 0.00000 2.04054 R10 2.61273 0.00001 -0.00002 0.00004 0.00002 2.61274 R11 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R12 2.78933 0.00000 0.00002 0.00001 0.00002 2.78936 R13 2.28452 0.00001 0.00000 0.00000 0.00000 2.28452 R14 2.28302 0.00001 0.00000 0.00000 0.00000 2.28302 R15 2.28424 0.00001 0.00001 0.00000 0.00001 2.28424 R16 2.27854 0.00002 0.00000 0.00001 0.00001 2.27856 A1 2.05989 -0.00001 -0.00003 0.00002 -0.00001 2.05988 A2 2.10697 0.00000 0.00001 -0.00002 0.00000 2.10697 A3 2.11632 0.00001 0.00002 0.00000 0.00002 2.11634 A4 2.12292 0.00002 0.00003 0.00001 0.00003 2.12295 A5 2.02070 -0.00001 -0.00005 -0.00001 -0.00005 2.02064 A6 2.13956 -0.00001 0.00002 0.00000 0.00002 2.13958 A7 2.06946 0.00000 -0.00001 0.00001 -0.00001 2.06946 A8 2.15882 -0.00002 0.00002 -0.00004 -0.00002 2.15880 A9 2.05392 0.00002 -0.00001 0.00002 0.00001 2.05393 A10 2.10773 -0.00001 0.00001 -0.00002 -0.00001 2.10772 A11 2.07633 0.00000 0.00000 -0.00002 -0.00002 2.07631 A12 2.09912 0.00001 -0.00001 0.00004 0.00003 2.09915 A13 2.07245 0.00000 -0.00002 0.00001 -0.00001 2.07244 A14 2.12069 0.00000 0.00000 0.00001 0.00001 2.12071 A15 2.09001 0.00000 0.00002 -0.00002 -0.00001 2.09001 A16 2.13343 0.00000 0.00003 -0.00003 0.00001 2.13344 A17 2.06960 0.00000 -0.00002 0.00001 -0.00001 2.06959 A18 2.08013 0.00000 -0.00001 0.00002 0.00001 2.08014 A19 2.04318 0.00000 -0.00002 0.00004 0.00002 2.04320 A20 2.04637 0.00000 -0.00002 0.00003 0.00001 2.04638 A21 2.19363 0.00000 0.00004 -0.00007 -0.00003 2.19360 A22 2.03061 -0.00003 -0.00001 -0.00007 -0.00008 2.03053 A23 2.05009 -0.00001 0.00000 -0.00003 -0.00002 2.05007 A24 2.20203 0.00004 0.00001 0.00009 0.00010 2.20213 D1 -0.03066 0.00000 -0.00002 0.00003 0.00001 -0.03065 D2 3.10698 0.00000 -0.00004 0.00011 0.00007 3.10705 D3 3.11245 0.00000 -0.00003 0.00001 -0.00002 3.11243 D4 -0.03309 0.00000 -0.00005 0.00009 0.00003 -0.03306 D5 0.02521 0.00000 0.00001 0.00003 0.00004 0.02525 D6 -3.12215 0.00000 0.00001 -0.00001 0.00000 -3.12215 D7 -3.11791 0.00000 0.00002 0.00006 0.00007 -3.11784 D8 0.01792 0.00000 0.00002 0.00001 0.00003 0.01795 D9 0.01149 0.00000 0.00001 -0.00010 -0.00009 0.01140 D10 -3.08107 0.00000 0.00004 0.00002 0.00006 -3.08101 D11 -3.12588 0.00000 0.00003 -0.00018 -0.00015 -3.12602 D12 0.06475 0.00000 0.00007 -0.00007 0.00000 0.06475 D13 0.67949 -0.00001 -0.00061 0.00003 -0.00058 0.67891 D14 -2.43194 0.00000 -0.00056 0.00007 -0.00049 -2.43243 D15 -2.46610 -0.00001 -0.00064 0.00012 -0.00052 -2.46662 D16 0.70566 0.00000 -0.00058 0.00015 -0.00043 0.70523 D17 0.01423 0.00000 0.00001 0.00010 0.00011 0.01434 D18 -3.12420 0.00000 0.00001 0.00007 0.00007 -3.12413 D19 3.10975 0.00000 -0.00002 -0.00001 -0.00002 3.10973 D20 -0.02868 0.00000 -0.00002 -0.00004 -0.00006 -0.02874 D21 -0.01960 0.00000 -0.00002 -0.00004 -0.00006 -0.01966 D22 3.13033 0.00000 -0.00002 -0.00002 -0.00003 3.13029 D23 3.11879 0.00000 -0.00002 -0.00001 -0.00003 3.11877 D24 -0.01447 0.00000 -0.00001 0.00002 0.00001 -0.01446 D25 -0.00052 0.00000 0.00001 -0.00003 -0.00001 -0.00054 D26 -3.13632 0.00000 0.00001 0.00002 0.00003 -3.13629 D27 3.13289 0.00000 0.00001 -0.00005 -0.00004 3.13284 D28 -0.00291 0.00000 0.00000 -0.00001 0.00000 -0.00291 D29 -3.12987 0.00000 -0.00008 0.00022 0.00014 -3.12973 D30 0.01241 0.00000 -0.00006 0.00023 0.00017 0.01257 D31 0.00614 0.00000 -0.00008 0.00018 0.00010 0.00624 D32 -3.13477 0.00000 -0.00005 0.00018 0.00013 -3.13464 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000862 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.188934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3775 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0798 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3913 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4773 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3922 -DE/DX = 0.0 ! ! R7 R(3,12) 1.8757 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3821 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0798 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3826 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0795 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4761 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2089 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2081 -DE/DX = 0.0 ! ! R15 R(13,14) 1.2088 -DE/DX = 0.0 ! ! R16 R(13,15) 1.2058 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0231 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.7207 -DE/DX = 0.0 ! ! A3 A(6,1,16) 121.2561 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6345 -DE/DX = 0.0 ! ! A5 A(1,2,13) 115.7775 -DE/DX = 0.0 ! ! A6 A(3,2,13) 122.5876 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5715 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.691 -DE/DX = 0.0 ! ! A9 A(4,3,12) 117.6807 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7639 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.9648 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.271 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7425 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.5067 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.749 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.2367 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.5796 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.1829 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.0655 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.2486 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.6859 -DE/DX = 0.0 ! ! A22 A(2,13,14) 116.3456 -DE/DX = 0.0 ! ! A23 A(2,13,15) 117.4615 -DE/DX = 0.0 ! ! A24 A(14,13,15) 126.1672 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.7567 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 178.0169 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 178.3303 -DE/DX = 0.0 ! ! D4 D(16,1,2,13) -1.8961 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4443 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -178.8858 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -178.6432 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 1.0267 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6584 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -176.532 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.0996 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 3.7099 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 38.9318 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -139.34 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) -141.297 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) 40.4312 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.8153 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -179.0036 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 178.1756 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) -1.6432 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.1229 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 179.3545 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 178.6936 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) -0.829 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0299 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6979 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 179.5013 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) -0.1666 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -179.3283 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) 0.7109 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.3519 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) -179.609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009997 -0.025608 0.013183 2 6 0 0.004370 0.001603 1.394762 3 6 0 1.185894 0.030686 2.128901 4 6 0 2.396575 0.046117 1.441692 5 6 0 2.425134 0.049751 0.059903 6 6 0 1.227468 0.014009 -0.629942 7 7 0 1.246830 0.010747 -2.105863 8 8 0 2.330210 0.033470 -2.641816 9 8 0 0.180375 -0.013625 -2.672990 10 1 0 3.356757 0.072034 -0.485076 11 1 0 3.317677 0.052269 2.005186 12 35 0 1.248239 -0.025976 4.002733 13 7 0 -1.328503 0.002987 2.031890 14 8 0 -2.170105 -0.695087 1.516610 15 8 0 -1.486062 0.717835 2.990017 16 1 0 -0.915217 -0.075034 -0.541342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381858 0.000000 3 C 2.421191 1.391332 0.000000 4 C 2.782363 2.393080 1.392209 0.000000 5 C 2.416764 2.764826 2.411811 1.382089 0.000000 6 C 1.377467 2.365491 2.759207 2.378973 1.382595 7 N 2.453861 3.714588 4.235250 3.729385 2.465860 8 O 3.526457 4.658810 4.906038 4.084067 2.703436 9 O 2.691597 4.071586 4.906240 4.673940 3.537183 10 H 3.385056 3.844119 3.398122 2.152918 1.079547 11 H 3.861980 3.369449 2.135479 1.079810 2.140271 12 Br 4.177290 2.889547 1.875724 2.807633 4.115424 13 N 2.422308 1.477323 2.516420 3.771790 4.240366 14 O 2.731545 2.286605 3.487746 4.627047 4.877806 15 O 3.413567 2.297655 2.890163 4.233603 4.932480 16 H 1.079797 2.144764 3.399418 3.862004 3.396323 6 7 8 9 10 6 C 0.000000 7 N 1.476052 0.000000 8 O 2.294353 1.208914 0.000000 9 O 2.295912 1.208120 2.150577 0.000000 10 H 2.135000 2.661297 2.388894 3.857941 0.000000 11 H 3.363679 4.603352 4.750797 5.633145 2.490646 12 Br 4.632893 6.108706 6.732327 6.760603 4.959423 13 N 3.690319 4.873746 5.935540 4.940940 5.318980 14 O 4.080931 5.029509 6.170587 4.851999 5.928020 15 O 4.578506 5.825519 6.837385 5.948251 5.995518 16 H 2.146364 2.670119 3.867372 2.397502 4.274875 11 12 13 14 15 11 H 0.000000 12 Br 2.877306 0.000000 13 N 4.646517 3.244173 0.000000 14 O 5.559945 4.279438 1.208766 0.000000 15 O 4.948614 3.009195 1.205753 2.152949 0.000000 16 H 4.941498 5.033047 2.607377 2.488850 3.664015 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238096 0.830468 0.002009 2 6 0 -0.135234 0.677831 0.016037 3 6 0 -0.729791 -0.580044 0.008395 4 6 0 0.091088 -1.704470 0.000071 5 6 0 1.467039 -1.575385 0.016304 6 6 0 2.015794 -0.306356 0.017267 7 7 0 3.484256 -0.157227 0.027743 8 8 0 4.140282 -1.172659 0.028444 9 8 0 3.926008 0.967204 0.035598 10 1 0 2.114702 -2.439061 0.020459 11 1 0 -0.363536 -2.683656 -0.022316 12 35 0 -2.583815 -0.854127 -0.067868 13 7 0 -0.920431 1.928881 0.044718 14 8 0 -0.499981 2.841622 -0.627026 15 8 0 -1.895060 1.957519 0.754028 16 1 0 1.683631 1.813843 -0.018846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1158506 0.3580463 0.2757495 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.41507 -63.40284 -57.22346 -57.22098 -57.22072 Alpha occ. eigenvalues -- -19.68907 -19.68717 -19.68657 -19.68642 -15.02871 Alpha occ. eigenvalues -- -15.02746 -10.66547 -10.65472 -10.64538 -10.61748 Alpha occ. eigenvalues -- -10.61248 -10.60932 -9.06723 -6.89080 -6.88136 Alpha occ. eigenvalues -- -6.88051 -2.92472 -2.92143 -2.92060 -2.91191 Alpha occ. eigenvalues -- -2.91189 -1.40348 -1.40142 -1.21702 -1.21487 Alpha occ. eigenvalues -- -1.05870 -0.97882 -0.94954 -0.90281 -0.84268 Alpha occ. eigenvalues -- -0.81042 -0.75243 -0.70930 -0.68963 -0.66351 Alpha occ. eigenvalues -- -0.65810 -0.64274 -0.63750 -0.62782 -0.59781 Alpha occ. eigenvalues -- -0.58910 -0.56520 -0.52186 -0.49935 -0.48405 Alpha occ. eigenvalues -- -0.43361 -0.42241 -0.41980 -0.41670 -0.40908 Alpha occ. eigenvalues -- -0.40867 -0.40728 -0.37700 -0.37197 -0.34850 Alpha virt. eigenvalues -- -0.08554 -0.06670 -0.01709 0.00152 0.01561 Alpha virt. eigenvalues -- 0.06560 0.09355 0.11470 0.13694 0.14480 Alpha virt. eigenvalues -- 0.16513 0.18828 0.20979 0.21205 0.22429 Alpha virt. eigenvalues -- 0.25287 0.26452 0.27457 0.28630 0.29050 Alpha virt. eigenvalues -- 0.29444 0.29937 0.30396 0.31203 0.32353 Alpha virt. eigenvalues -- 0.32507 0.33920 0.34884 0.36097 0.37352 Alpha virt. eigenvalues -- 0.38084 0.38370 0.40367 0.41066 0.41321 Alpha virt. eigenvalues -- 0.42894 0.43043 0.44531 0.44692 0.46452 Alpha virt. eigenvalues -- 0.48158 0.49847 0.50372 0.51575 0.52553 Alpha virt. eigenvalues -- 0.54125 0.55075 0.56154 0.57536 0.58206 Alpha virt. eigenvalues -- 0.58901 0.59431 0.61234 0.62820 0.63550 Alpha virt. eigenvalues -- 0.64707 0.65604 0.66698 0.68083 0.69599 Alpha virt. eigenvalues -- 0.69844 0.70760 0.70999 0.72441 0.73551 Alpha virt. eigenvalues -- 0.74739 0.75391 0.77138 0.78193 0.79299 Alpha virt. eigenvalues -- 0.80564 0.81788 0.82288 0.83116 0.84500 Alpha virt. eigenvalues -- 0.85585 0.86902 0.87286 0.88166 0.89170 Alpha virt. eigenvalues -- 0.91141 0.93910 0.95467 0.97718 0.98313 Alpha virt. eigenvalues -- 0.99065 1.02252 1.03401 1.04593 1.07846 Alpha virt. eigenvalues -- 1.08536 1.09321 1.11181 1.13514 1.15401 Alpha virt. eigenvalues -- 1.17140 1.18648 1.20747 1.23466 1.25752 Alpha virt. eigenvalues -- 1.27748 1.29385 1.30708 1.31402 1.32913 Alpha virt. eigenvalues -- 1.36293 1.37135 1.40287 1.41962 1.43024 Alpha virt. eigenvalues -- 1.44608 1.46034 1.47108 1.48221 1.48843 Alpha virt. eigenvalues -- 1.49398 1.49901 1.52232 1.53273 1.53637 Alpha virt. eigenvalues -- 1.55053 1.57021 1.58529 1.60206 1.60901 Alpha virt. eigenvalues -- 1.62926 1.64778 1.66035 1.66659 1.66933 Alpha virt. eigenvalues -- 1.69648 1.71277 1.71791 1.74798 1.75944 Alpha virt. eigenvalues -- 1.78423 1.80518 1.81472 1.83127 1.84038 Alpha virt. eigenvalues -- 1.86155 1.87475 1.89148 1.90546 1.92656 Alpha virt. eigenvalues -- 1.95005 1.97852 1.98278 1.99271 2.02576 Alpha virt. eigenvalues -- 2.05782 2.07070 2.10903 2.13512 2.14941 Alpha virt. eigenvalues -- 2.15750 2.18381 2.19144 2.21137 2.21963 Alpha virt. eigenvalues -- 2.23588 2.24293 2.26078 2.27192 2.28106 Alpha virt. eigenvalues -- 2.29273 2.29846 2.33797 2.36597 2.37340 Alpha virt. eigenvalues -- 2.37960 2.40289 2.41295 2.42695 2.45750 Alpha virt. eigenvalues -- 2.48732 2.50177 2.51588 2.53590 2.56886 Alpha virt. eigenvalues -- 2.59282 2.63526 2.64099 2.66071 2.68593 Alpha virt. eigenvalues -- 2.69786 2.71127 2.74110 2.75520 2.76825 Alpha virt. eigenvalues -- 2.78571 2.79415 2.81626 2.84127 2.85463 Alpha virt. eigenvalues -- 2.87111 2.90736 2.92055 2.93434 2.94058 Alpha virt. eigenvalues -- 2.95136 2.96209 2.98568 2.99162 2.99616 Alpha virt. eigenvalues -- 3.01279 3.02353 3.04811 3.07052 3.07748 Alpha virt. eigenvalues -- 3.08312 3.09780 3.10941 3.12494 3.13556 Alpha virt. eigenvalues -- 3.15275 3.15584 3.18496 3.23054 3.26339 Alpha virt. eigenvalues -- 3.26814 3.29191 3.31886 3.32989 3.33843 Alpha virt. eigenvalues -- 3.35348 3.36514 3.38249 3.39971 3.43538 Alpha virt. eigenvalues -- 3.44143 3.44428 3.48661 3.54590 3.56837 Alpha virt. eigenvalues -- 3.59560 3.60179 3.62887 3.64325 3.67676 Alpha virt. eigenvalues -- 3.70180 3.70847 3.71295 3.72881 3.74502 Alpha virt. eigenvalues -- 3.75568 3.77683 3.78978 3.81322 3.83456 Alpha virt. eigenvalues -- 3.84464 3.85263 3.85977 3.92332 3.93752 Alpha virt. eigenvalues -- 3.94286 3.95762 3.96763 3.99150 4.01300 Alpha virt. eigenvalues -- 4.01855 4.02930 4.03159 4.07571 4.09288 Alpha virt. eigenvalues -- 4.11694 4.12563 4.14245 4.15545 4.16081 Alpha virt. eigenvalues -- 4.17703 4.19087 4.20057 4.21300 4.23309 Alpha virt. eigenvalues -- 4.23898 4.24651 4.26823 4.27256 4.29801 Alpha virt. eigenvalues -- 4.36137 4.38450 4.39033 4.45321 4.47523 Alpha virt. eigenvalues -- 4.47974 4.50640 4.50987 4.53977 4.56094 Alpha virt. eigenvalues -- 4.57910 4.59957 4.61254 4.63238 4.64815 Alpha virt. eigenvalues -- 4.68745 4.70020 4.70825 4.74989 4.75232 Alpha virt. eigenvalues -- 4.76768 4.77273 4.82122 4.87873 4.89497 Alpha virt. eigenvalues -- 4.90127 4.92451 4.92622 4.98057 5.00544 Alpha virt. eigenvalues -- 5.06338 5.09257 5.12191 5.13005 5.13823 Alpha virt. eigenvalues -- 5.14199 5.15249 5.16762 5.17900 5.19891 Alpha virt. eigenvalues -- 5.22145 5.25367 5.26738 5.29740 5.31080 Alpha virt. eigenvalues -- 5.33217 5.34023 5.39749 5.47484 5.51423 Alpha virt. eigenvalues -- 5.57652 5.61227 5.62421 5.62924 5.64290 Alpha virt. eigenvalues -- 5.73514 5.76398 5.84266 5.93009 5.97194 Alpha virt. eigenvalues -- 6.03133 6.16792 6.22924 6.25791 6.27832 Alpha virt. eigenvalues -- 6.31224 6.32873 6.34049 6.34957 6.36914 Alpha virt. eigenvalues -- 6.39116 6.40206 6.43687 6.47112 6.51507 Alpha virt. eigenvalues -- 6.52808 6.59797 6.62273 6.65653 6.80125 Alpha virt. eigenvalues -- 6.83795 6.84495 6.86613 6.87580 6.88779 Alpha virt. eigenvalues -- 7.02708 7.05731 7.09485 7.16165 7.18321 Alpha virt. eigenvalues -- 7.19619 7.46842 7.56719 7.85178 9.40177 Alpha virt. eigenvalues -- 9.49952 11.79322 12.27983 12.53747 12.81328 Alpha virt. eigenvalues -- 13.00982 13.87108 13.88885 14.00735 15.32850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095036 0.349667 -0.051843 -0.022021 -0.056242 0.406865 2 C 0.349667 5.549800 0.302070 -0.088251 -0.035102 -0.126927 3 C -0.051843 0.302070 5.144113 0.445405 -0.059970 -0.046101 4 C -0.022021 -0.088251 0.445405 5.064433 0.469722 -0.093800 5 C -0.056242 -0.035102 -0.059970 0.469722 4.958107 0.441063 6 C 0.406865 -0.126927 -0.046101 -0.093800 0.441063 5.379228 7 N -0.049813 0.005504 -0.000375 0.003259 -0.056679 0.313076 8 O 0.005163 0.000136 -0.000060 0.003864 0.038292 -0.138186 9 O 0.038079 0.004539 0.000074 0.000021 0.006207 -0.139621 10 H 0.005962 -0.001981 0.006772 -0.035147 0.417835 -0.041277 11 H -0.000969 0.009911 -0.059626 0.425149 -0.037056 0.006721 12 Br 0.004174 -0.082401 0.364088 -0.087726 0.007163 -0.001024 13 N -0.020854 0.202497 -0.033822 0.004584 -0.000156 0.007825 14 O 0.018298 -0.095690 0.006093 -0.000106 0.000112 0.002633 15 O 0.000099 -0.050344 -0.001613 0.002146 -0.000108 -0.000432 16 H 0.409284 -0.047637 0.006525 -0.001148 0.004774 -0.025580 7 8 9 10 11 12 1 C -0.049813 0.005163 0.038079 0.005962 -0.000969 0.004174 2 C 0.005504 0.000136 0.004539 -0.001981 0.009911 -0.082401 3 C -0.000375 -0.000060 0.000074 0.006772 -0.059626 0.364088 4 C 0.003259 0.003864 0.000021 -0.035147 0.425149 -0.087726 5 C -0.056679 0.038292 0.006207 0.417835 -0.037056 0.007163 6 C 0.313076 -0.138186 -0.139621 -0.041277 0.006721 -0.001024 7 N 5.445752 0.496478 0.500721 -0.007778 -0.000098 0.000012 8 O 0.496478 7.963349 -0.113145 0.016578 -0.000007 0.000000 9 O 0.500721 -0.113145 7.953415 0.000619 0.000006 0.000000 10 H -0.007778 0.016578 0.000619 0.479410 -0.006761 -0.000165 11 H -0.000098 -0.000007 0.000006 -0.006761 0.508915 0.001296 12 Br 0.000012 0.000000 0.000000 -0.000165 0.001296 34.794397 13 N -0.000049 0.000001 -0.000007 0.000010 -0.000096 -0.001355 14 O -0.000012 0.000000 0.000003 -0.000001 0.000007 0.000283 15 O 0.000001 0.000000 0.000000 -0.000002 0.000066 -0.014109 16 H -0.008775 0.000634 0.016352 -0.000139 0.000024 -0.000095 13 14 15 16 1 C -0.020854 0.018298 0.000099 0.409284 2 C 0.202497 -0.095690 -0.050344 -0.047637 3 C -0.033822 0.006093 -0.001613 0.006525 4 C 0.004584 -0.000106 0.002146 -0.001148 5 C -0.000156 0.000112 -0.000108 0.004774 6 C 0.007825 0.002633 -0.000432 -0.025580 7 N -0.000049 -0.000012 0.000001 -0.008775 8 O 0.000001 0.000000 0.000000 0.000634 9 O -0.000007 0.000003 0.000000 0.016352 10 H 0.000010 -0.000001 -0.000002 -0.000139 11 H -0.000096 0.000007 0.000066 0.000024 12 Br -0.001355 0.000283 -0.014109 -0.000095 13 N 5.592952 0.463030 0.447404 -0.004888 14 O 0.463030 7.964248 -0.111072 0.012361 15 O 0.447404 -0.111072 7.976319 0.000339 16 H -0.004888 0.012361 0.000339 0.443267 Mulliken charges: 1 1 C -0.130884 2 C 0.104209 3 C -0.021730 4 C -0.090384 5 C -0.097961 6 C 0.055539 7 N 0.358776 8 O -0.273095 9 O -0.267262 10 H 0.166065 11 H 0.152519 12 Br 0.015465 13 N 0.342923 14 O -0.260186 15 O -0.248695 16 H 0.194703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063819 2 C 0.104209 3 C -0.021730 4 C 0.062135 5 C 0.068103 6 C 0.055539 7 N 0.358776 8 O -0.273095 9 O -0.267262 12 Br 0.015465 13 N 0.342923 14 O -0.260186 15 O -0.248695 Electronic spatial extent (au): = 3435.3525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3299 Y= -3.6677 Z= -0.0320 Tot= 3.9015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.4255 YY= -87.5370 ZZ= -85.4392 XY= 3.8110 XZ= 1.5984 YZ= 0.9086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6249 YY= 4.2636 ZZ= 6.3614 XY= 3.8110 XZ= 1.5984 YZ= 0.9086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -161.0219 YYY= -46.7222 ZZZ= -1.3100 XYY= -13.7349 XXY= -10.6276 XXZ= -5.7083 XZZ= -15.5956 YZZ= -2.6011 YYZ= 4.0616 XYZ= 2.8598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3080.0920 YYYY= -1050.0945 ZZZZ= -116.1471 XXXY= 91.3788 XXXZ= 7.9055 YYYX= 67.1774 YYYZ= 17.0531 ZZZX= 3.4132 ZZZY= 1.1867 XXYY= -662.5173 XXZZ= -459.4619 YYZZ= -198.0606 XXYZ= -7.3375 YYXZ= 5.0180 ZZXY= 16.6703 N-N= 1.072776262057D+03 E-N=-9.795884181101D+03 KE= 3.208561247358D+03 B after Tr= -0.018095 -0.015389 -0.002212 Rot= 0.999991 -0.001531 0.003029 -0.002450 Ang= -0.48 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 Br,3,B11,2,A10,1,D9,0 N,2,B12,1,A11,6,D10,0 O,13,B13,2,A12,1,D11,0 O,13,B14,2,A13,1,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.38185819 B2=1.3913323 B3=1.39220858 B4=1.38208855 B5=1.3774668 B6=1.47605206 B7=1.20891438 B8=1.20811957 B9=1.07954658 B10=1.0798103 B11=1.87572405 B12=1.47732312 B13=1.20876559 B14=1.20575332 B15=1.07979703 A1=121.63454293 A2=118.571457 A3=120.76391723 A4=118.02311056 A5=118.57956781 A6=117.0655033 A7=117.24862128 A8=121.50674241 A9=118.96483854 A10=123.69103263 A11=115.77748412 A12=116.34560759 A13=117.46154138 A14=120.72073258 D1=0.65843405 D2=0.81528091 D3=-1.7566649 D4=-178.88584437 D5=-179.32832426 D6=0.71085235 D7=179.35450957 D8=-179.00358941 D9=-176.53203533 D10=178.01693234 D11=38.93182748 D12=-139.33997165 D13=178.33033701 1\1\GINC-COMPUTE-0-12\FOpt\RM062X\CC-pVTZ\C6H3Br1N2O4\ZDANOVSKAIA\25-M ay-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. di-o,p (C6H 3O4N2Br)\\0,1\C,0.0018698104,-0.0263317656,0.0173648571\C,-0.003757002 8,0.0008791236,1.3989436496\C,1.1777669011,0.0299618672,2.1330832938\C ,2.3884485941,0.0453931339,1.4458741182\C,2.4170069837,0.0490274753,0. 0640854354\C,1.2193409146,0.0132850073,-0.6257598582\N,1.2387034987,0. 0100228179,-2.1016813094\O,2.3220835119,0.0327456926,-2.6376341048\O,0 .172248408,-0.0143490853,-2.6688077838\H,3.3486302963,0.0713102358,-0. 4808937311\H,3.309549885,0.0515450169,2.0093675601\Br,1.2401123004,-0. 0266999646,4.0069144452\N,-1.3366294698,0.0022627725,2.0360721098\O,-2 .1782315513,-0.6958108449,1.5207921686\O,-1.4941892681,0.7171114878,2. 9941990828\H,-0.923344129,-0.0757578072,-0.5371600414\\Version=EM64L-G 09RevD.01\State=1-A\HF=-3214.8661005\RMSD=6.665e-09\RMSF=1.392e-05\Dip ole=1.3736362,0.028459,0.6844183\Quadrupole=2.4104581,4.6777867,-7.088 2448,-0.5544536,4.0517143,-1.2702998\PG=C01 [X(C6H3Br1N2O4)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 9 hours 43 minutes 17.1 seconds. File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 17:44:17 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" ---------------------- 5. di-o,p (C6H3O4N2Br) ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0099966973,-0.0256079132,0.0131829194 C,0,0.0043698841,0.001602976,1.3947617119 C,0,1.185893788,0.0306857196,2.1289013561 C,0,2.3965754811,0.0461169863,1.4416921805 C,0,2.4251338707,0.0497513277,0.0599034977 C,0,1.2274678015,0.0140088597,-0.6299417959 N,0,1.2468303857,0.0107466703,-2.1058632471 O,0,2.3302103989,0.033469545,-2.6418160425 O,0,0.180375295,-0.0136252329,-2.6729897215 H,0,3.3567571833,0.0720340882,-0.4850756688 H,0,3.3176767719,0.0522688693,2.0051856224 Br,0,1.2482391874,-0.0259761122,4.0027325075 N,0,-1.3285025828,0.0029866249,2.0318901721 O,0,-2.1701046643,-0.6950869925,1.5166102309 O,0,-1.4860623811,0.7178353402,2.9900171451 H,0,-0.915217242,-0.0750339548,-0.5413419791 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3775 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0798 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3913 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4773 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3922 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.8757 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3821 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0798 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3826 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4761 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2089 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2081 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.2088 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.2058 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0231 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.7207 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 121.2561 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6345 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 115.7775 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 122.5876 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.5715 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 123.691 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 117.6807 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7639 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.9648 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.271 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.7425 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 121.5067 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 119.749 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.2367 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 118.5796 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.1829 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 117.0655 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 117.2486 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 125.6859 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 116.3456 calculate D2E/DX2 analytically ! ! A23 A(2,13,15) 117.4615 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 126.1672 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.7567 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 178.0169 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 178.3303 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,13) -1.8961 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4443 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -178.8858 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -178.6432 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 1.0267 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.6584 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -176.532 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -179.0996 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 3.7099 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 38.9318 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -139.34 calculate D2E/DX2 analytically ! ! D15 D(3,2,13,14) -141.297 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,15) 40.4312 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.8153 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) -179.0036 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) 178.1756 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,11) -1.6432 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.1229 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 179.3545 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 178.6936 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,10) -0.829 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.0299 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.6979 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,1) 179.5013 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) -0.1666 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) -179.3283 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) 0.7109 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.3519 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) -179.609 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009997 -0.025608 0.013183 2 6 0 0.004370 0.001603 1.394762 3 6 0 1.185894 0.030686 2.128901 4 6 0 2.396575 0.046117 1.441692 5 6 0 2.425134 0.049751 0.059903 6 6 0 1.227468 0.014009 -0.629942 7 7 0 1.246830 0.010747 -2.105863 8 8 0 2.330210 0.033470 -2.641816 9 8 0 0.180375 -0.013625 -2.672990 10 1 0 3.356757 0.072034 -0.485076 11 1 0 3.317677 0.052269 2.005186 12 35 0 1.248239 -0.025976 4.002733 13 7 0 -1.328503 0.002987 2.031890 14 8 0 -2.170105 -0.695087 1.516610 15 8 0 -1.486062 0.717835 2.990017 16 1 0 -0.915217 -0.075034 -0.541342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381858 0.000000 3 C 2.421191 1.391332 0.000000 4 C 2.782363 2.393080 1.392209 0.000000 5 C 2.416764 2.764826 2.411811 1.382089 0.000000 6 C 1.377467 2.365491 2.759207 2.378973 1.382595 7 N 2.453861 3.714588 4.235250 3.729385 2.465860 8 O 3.526457 4.658810 4.906038 4.084067 2.703436 9 O 2.691597 4.071586 4.906240 4.673940 3.537183 10 H 3.385056 3.844119 3.398122 2.152918 1.079547 11 H 3.861980 3.369449 2.135479 1.079810 2.140271 12 Br 4.177290 2.889547 1.875724 2.807633 4.115424 13 N 2.422308 1.477323 2.516420 3.771790 4.240366 14 O 2.731545 2.286605 3.487746 4.627047 4.877806 15 O 3.413567 2.297655 2.890163 4.233603 4.932480 16 H 1.079797 2.144764 3.399418 3.862004 3.396323 6 7 8 9 10 6 C 0.000000 7 N 1.476052 0.000000 8 O 2.294353 1.208914 0.000000 9 O 2.295912 1.208120 2.150577 0.000000 10 H 2.135000 2.661297 2.388894 3.857941 0.000000 11 H 3.363679 4.603352 4.750797 5.633145 2.490646 12 Br 4.632893 6.108706 6.732327 6.760603 4.959423 13 N 3.690319 4.873746 5.935540 4.940940 5.318980 14 O 4.080931 5.029509 6.170587 4.851999 5.928020 15 O 4.578506 5.825519 6.837385 5.948251 5.995518 16 H 2.146364 2.670119 3.867372 2.397502 4.274875 11 12 13 14 15 11 H 0.000000 12 Br 2.877306 0.000000 13 N 4.646517 3.244173 0.000000 14 O 5.559945 4.279438 1.208766 0.000000 15 O 4.948614 3.009195 1.205753 2.152949 0.000000 16 H 4.941498 5.033047 2.607377 2.488850 3.664015 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238096 0.830468 0.002009 2 6 0 -0.135234 0.677831 0.016037 3 6 0 -0.729791 -0.580044 0.008395 4 6 0 0.091088 -1.704470 0.000071 5 6 0 1.467039 -1.575385 0.016304 6 6 0 2.015794 -0.306356 0.017267 7 7 0 3.484256 -0.157227 0.027743 8 8 0 4.140282 -1.172659 0.028444 9 8 0 3.926008 0.967204 0.035598 10 1 0 2.114702 -2.439061 0.020459 11 1 0 -0.363536 -2.683656 -0.022316 12 35 0 -2.583815 -0.854127 -0.067868 13 7 0 -0.920431 1.928881 0.044718 14 8 0 -0.499981 2.841622 -0.627026 15 8 0 -1.895060 1.957519 0.754028 16 1 0 1.683631 1.813843 -0.018846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1158506 0.3580463 0.2757495 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.7762620573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.11D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567401/Gau-15519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3214.86610053 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0020 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 445 NBasis= 445 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 445 NOA= 60 NOB= 60 NVA= 385 NVB= 385 **** Warning!!: The largest alpha MO coefficient is 0.35808363D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 2 passes. Estimated number of processors is: 2 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.53D-14 1.96D-09 XBig12= 1.19D+02 6.50D+00. AX will form 28 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 1 Test12= 4.53D-14 1.96D-09 XBig12= 2.46D+01 1.09D+00. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 2 Test12= 4.53D-14 1.96D-09 XBig12= 5.51D-01 1.47D-01. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 3 Test12= 4.53D-14 1.96D-09 XBig12= 1.71D-02 1.67D-02. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 4 Test12= 4.53D-14 1.96D-09 XBig12= 2.62D-04 1.31D-03. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 5 Test12= 4.53D-14 1.96D-09 XBig12= 2.24D-06 1.52D-04. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 6 Test12= 4.53D-14 1.96D-09 XBig12= 1.49D-08 9.43D-06. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 28 vectors produced by pass 7 Test12= 4.53D-14 1.96D-09 XBig12= 7.89D-11 7.81D-07. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 4.53D-14 1.96D-09 XBig12= 3.75D-13 5.40D-08. 3 vectors produced by pass 9 Test12= 4.53D-14 1.96D-09 XBig12= 3.17D-15 6.40D-09. 2 vectors produced by pass 10 Test12= 4.53D-14 1.96D-09 XBig12= 6.90D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 375 with 51 vectors. Isotropic polarizability for W= 0.000000 114.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.41507 -63.40284 -57.22346 -57.22098 -57.22072 Alpha occ. eigenvalues -- -19.68907 -19.68717 -19.68657 -19.68642 -15.02871 Alpha occ. eigenvalues -- -15.02746 -10.66547 -10.65472 -10.64538 -10.61748 Alpha occ. eigenvalues -- -10.61248 -10.60932 -9.06723 -6.89080 -6.88136 Alpha occ. eigenvalues -- -6.88051 -2.92472 -2.92143 -2.92060 -2.91191 Alpha occ. eigenvalues -- -2.91189 -1.40348 -1.40142 -1.21702 -1.21487 Alpha occ. eigenvalues -- -1.05870 -0.97882 -0.94954 -0.90281 -0.84268 Alpha occ. eigenvalues -- -0.81042 -0.75243 -0.70930 -0.68963 -0.66351 Alpha occ. eigenvalues -- -0.65810 -0.64274 -0.63750 -0.62782 -0.59781 Alpha occ. eigenvalues -- -0.58910 -0.56520 -0.52186 -0.49935 -0.48405 Alpha occ. eigenvalues -- -0.43361 -0.42241 -0.41980 -0.41670 -0.40908 Alpha occ. eigenvalues -- -0.40867 -0.40728 -0.37700 -0.37197 -0.34850 Alpha virt. eigenvalues -- -0.08554 -0.06670 -0.01709 0.00152 0.01561 Alpha virt. eigenvalues -- 0.06560 0.09355 0.11470 0.13694 0.14480 Alpha virt. eigenvalues -- 0.16513 0.18828 0.20979 0.21205 0.22429 Alpha virt. eigenvalues -- 0.25287 0.26452 0.27457 0.28630 0.29050 Alpha virt. eigenvalues -- 0.29444 0.29937 0.30396 0.31203 0.32353 Alpha virt. eigenvalues -- 0.32507 0.33920 0.34884 0.36097 0.37352 Alpha virt. eigenvalues -- 0.38084 0.38370 0.40367 0.41066 0.41321 Alpha virt. eigenvalues -- 0.42894 0.43043 0.44531 0.44692 0.46452 Alpha virt. eigenvalues -- 0.48158 0.49847 0.50372 0.51575 0.52553 Alpha virt. eigenvalues -- 0.54125 0.55075 0.56154 0.57536 0.58206 Alpha virt. eigenvalues -- 0.58901 0.59431 0.61234 0.62820 0.63550 Alpha virt. eigenvalues -- 0.64707 0.65604 0.66698 0.68083 0.69599 Alpha virt. eigenvalues -- 0.69844 0.70760 0.70999 0.72441 0.73551 Alpha virt. eigenvalues -- 0.74739 0.75391 0.77138 0.78193 0.79299 Alpha virt. eigenvalues -- 0.80564 0.81788 0.82288 0.83116 0.84500 Alpha virt. eigenvalues -- 0.85585 0.86902 0.87286 0.88166 0.89170 Alpha virt. eigenvalues -- 0.91141 0.93910 0.95467 0.97718 0.98313 Alpha virt. eigenvalues -- 0.99065 1.02252 1.03401 1.04593 1.07846 Alpha virt. eigenvalues -- 1.08536 1.09321 1.11181 1.13514 1.15401 Alpha virt. eigenvalues -- 1.17140 1.18648 1.20747 1.23466 1.25752 Alpha virt. eigenvalues -- 1.27748 1.29385 1.30708 1.31402 1.32913 Alpha virt. eigenvalues -- 1.36293 1.37135 1.40287 1.41962 1.43024 Alpha virt. eigenvalues -- 1.44608 1.46034 1.47108 1.48221 1.48843 Alpha virt. eigenvalues -- 1.49398 1.49901 1.52232 1.53273 1.53637 Alpha virt. eigenvalues -- 1.55053 1.57021 1.58529 1.60206 1.60901 Alpha virt. eigenvalues -- 1.62926 1.64778 1.66035 1.66659 1.66933 Alpha virt. eigenvalues -- 1.69648 1.71277 1.71791 1.74798 1.75944 Alpha virt. eigenvalues -- 1.78423 1.80518 1.81472 1.83127 1.84038 Alpha virt. eigenvalues -- 1.86155 1.87475 1.89148 1.90546 1.92656 Alpha virt. eigenvalues -- 1.95005 1.97852 1.98278 1.99271 2.02576 Alpha virt. eigenvalues -- 2.05782 2.07070 2.10903 2.13512 2.14941 Alpha virt. eigenvalues -- 2.15750 2.18381 2.19144 2.21137 2.21963 Alpha virt. eigenvalues -- 2.23588 2.24293 2.26078 2.27192 2.28106 Alpha virt. eigenvalues -- 2.29273 2.29846 2.33797 2.36597 2.37340 Alpha virt. eigenvalues -- 2.37960 2.40289 2.41295 2.42695 2.45750 Alpha virt. eigenvalues -- 2.48732 2.50177 2.51588 2.53590 2.56886 Alpha virt. eigenvalues -- 2.59282 2.63526 2.64099 2.66071 2.68593 Alpha virt. eigenvalues -- 2.69786 2.71127 2.74110 2.75520 2.76825 Alpha virt. eigenvalues -- 2.78571 2.79415 2.81626 2.84127 2.85463 Alpha virt. eigenvalues -- 2.87111 2.90736 2.92055 2.93434 2.94058 Alpha virt. eigenvalues -- 2.95136 2.96209 2.98568 2.99162 2.99616 Alpha virt. eigenvalues -- 3.01279 3.02353 3.04811 3.07052 3.07748 Alpha virt. eigenvalues -- 3.08312 3.09780 3.10941 3.12494 3.13556 Alpha virt. eigenvalues -- 3.15275 3.15584 3.18496 3.23054 3.26339 Alpha virt. eigenvalues -- 3.26814 3.29191 3.31886 3.32989 3.33843 Alpha virt. eigenvalues -- 3.35348 3.36514 3.38249 3.39971 3.43538 Alpha virt. eigenvalues -- 3.44143 3.44428 3.48661 3.54590 3.56837 Alpha virt. eigenvalues -- 3.59560 3.60179 3.62887 3.64325 3.67676 Alpha virt. eigenvalues -- 3.70180 3.70847 3.71295 3.72881 3.74502 Alpha virt. eigenvalues -- 3.75568 3.77683 3.78978 3.81322 3.83456 Alpha virt. eigenvalues -- 3.84464 3.85263 3.85977 3.92332 3.93752 Alpha virt. eigenvalues -- 3.94286 3.95762 3.96763 3.99150 4.01300 Alpha virt. eigenvalues -- 4.01855 4.02930 4.03159 4.07571 4.09288 Alpha virt. eigenvalues -- 4.11694 4.12563 4.14245 4.15545 4.16081 Alpha virt. eigenvalues -- 4.17703 4.19087 4.20057 4.21300 4.23309 Alpha virt. eigenvalues -- 4.23898 4.24651 4.26823 4.27256 4.29801 Alpha virt. eigenvalues -- 4.36137 4.38450 4.39033 4.45321 4.47523 Alpha virt. eigenvalues -- 4.47974 4.50640 4.50987 4.53977 4.56094 Alpha virt. eigenvalues -- 4.57910 4.59957 4.61254 4.63238 4.64815 Alpha virt. eigenvalues -- 4.68745 4.70020 4.70825 4.74989 4.75232 Alpha virt. eigenvalues -- 4.76768 4.77273 4.82122 4.87873 4.89497 Alpha virt. eigenvalues -- 4.90127 4.92451 4.92622 4.98057 5.00544 Alpha virt. eigenvalues -- 5.06338 5.09257 5.12191 5.13005 5.13822 Alpha virt. eigenvalues -- 5.14199 5.15249 5.16762 5.17900 5.19891 Alpha virt. eigenvalues -- 5.22145 5.25367 5.26738 5.29739 5.31080 Alpha virt. eigenvalues -- 5.33217 5.34023 5.39749 5.47484 5.51423 Alpha virt. eigenvalues -- 5.57652 5.61227 5.62421 5.62924 5.64290 Alpha virt. eigenvalues -- 5.73513 5.76398 5.84266 5.93009 5.97194 Alpha virt. eigenvalues -- 6.03133 6.16792 6.22924 6.25791 6.27832 Alpha virt. eigenvalues -- 6.31224 6.32873 6.34049 6.34957 6.36914 Alpha virt. eigenvalues -- 6.39116 6.40206 6.43687 6.47113 6.51507 Alpha virt. eigenvalues -- 6.52808 6.59797 6.62273 6.65653 6.80125 Alpha virt. eigenvalues -- 6.83795 6.84495 6.86613 6.87580 6.88779 Alpha virt. eigenvalues -- 7.02708 7.05731 7.09485 7.16165 7.18321 Alpha virt. eigenvalues -- 7.19619 7.46842 7.56719 7.85178 9.40177 Alpha virt. eigenvalues -- 9.49952 11.79322 12.27983 12.53747 12.81328 Alpha virt. eigenvalues -- 13.00982 13.87108 13.88885 14.00735 15.32850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095037 0.349667 -0.051843 -0.022021 -0.056242 0.406865 2 C 0.349667 5.549800 0.302070 -0.088251 -0.035102 -0.126927 3 C -0.051843 0.302070 5.144114 0.445405 -0.059970 -0.046101 4 C -0.022021 -0.088251 0.445405 5.064433 0.469722 -0.093800 5 C -0.056242 -0.035102 -0.059970 0.469722 4.958106 0.441063 6 C 0.406865 -0.126927 -0.046101 -0.093800 0.441063 5.379227 7 N -0.049813 0.005504 -0.000375 0.003259 -0.056680 0.313076 8 O 0.005163 0.000136 -0.000060 0.003864 0.038292 -0.138187 9 O 0.038079 0.004539 0.000074 0.000021 0.006207 -0.139621 10 H 0.005962 -0.001981 0.006772 -0.035147 0.417835 -0.041277 11 H -0.000969 0.009911 -0.059626 0.425149 -0.037056 0.006721 12 Br 0.004174 -0.082401 0.364088 -0.087726 0.007163 -0.001024 13 N -0.020854 0.202497 -0.033822 0.004584 -0.000156 0.007825 14 O 0.018298 -0.095690 0.006093 -0.000106 0.000112 0.002633 15 O 0.000099 -0.050344 -0.001613 0.002146 -0.000108 -0.000432 16 H 0.409284 -0.047637 0.006525 -0.001148 0.004774 -0.025580 7 8 9 10 11 12 1 C -0.049813 0.005163 0.038079 0.005962 -0.000969 0.004174 2 C 0.005504 0.000136 0.004539 -0.001981 0.009911 -0.082401 3 C -0.000375 -0.000060 0.000074 0.006772 -0.059626 0.364088 4 C 0.003259 0.003864 0.000021 -0.035147 0.425149 -0.087726 5 C -0.056680 0.038292 0.006207 0.417835 -0.037056 0.007163 6 C 0.313076 -0.138187 -0.139621 -0.041277 0.006721 -0.001024 7 N 5.445752 0.496479 0.500719 -0.007778 -0.000098 0.000012 8 O 0.496479 7.963346 -0.113145 0.016578 -0.000007 0.000000 9 O 0.500719 -0.113145 7.953419 0.000619 0.000006 0.000000 10 H -0.007778 0.016578 0.000619 0.479410 -0.006761 -0.000165 11 H -0.000098 -0.000007 0.000006 -0.006761 0.508915 0.001296 12 Br 0.000012 0.000000 0.000000 -0.000165 0.001296 34.794397 13 N -0.000049 0.000001 -0.000007 0.000010 -0.000096 -0.001355 14 O -0.000012 0.000000 0.000003 -0.000001 0.000007 0.000283 15 O 0.000001 0.000000 0.000000 -0.000002 0.000066 -0.014109 16 H -0.008775 0.000634 0.016352 -0.000139 0.000024 -0.000095 13 14 15 16 1 C -0.020854 0.018298 0.000099 0.409284 2 C 0.202497 -0.095690 -0.050344 -0.047637 3 C -0.033822 0.006093 -0.001613 0.006525 4 C 0.004584 -0.000106 0.002146 -0.001148 5 C -0.000156 0.000112 -0.000108 0.004774 6 C 0.007825 0.002633 -0.000432 -0.025580 7 N -0.000049 -0.000012 0.000001 -0.008775 8 O 0.000001 0.000000 0.000000 0.000634 9 O -0.000007 0.000003 0.000000 0.016352 10 H 0.000010 -0.000001 -0.000002 -0.000139 11 H -0.000096 0.000007 0.000066 0.000024 12 Br -0.001355 0.000283 -0.014109 -0.000095 13 N 5.592953 0.463030 0.447404 -0.004888 14 O 0.463030 7.964248 -0.111072 0.012361 15 O 0.447404 -0.111072 7.976319 0.000339 16 H -0.004888 0.012361 0.000339 0.443267 Mulliken charges: 1 1 C -0.130885 2 C 0.104208 3 C -0.021731 4 C -0.090384 5 C -0.097960 6 C 0.055540 7 N 0.358777 8 O -0.273093 9 O -0.267265 10 H 0.166065 11 H 0.152519 12 Br 0.015465 13 N 0.342923 14 O -0.260186 15 O -0.248695 16 H 0.194703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063818 2 C 0.104208 3 C -0.021731 4 C 0.062135 5 C 0.068104 6 C 0.055540 7 N 0.358777 8 O -0.273093 9 O -0.267265 12 Br 0.015465 13 N 0.342923 14 O -0.260186 15 O -0.248695 APT charges: 1 1 C -0.018172 2 C -0.106785 3 C 0.399427 4 C -0.204136 5 C 0.052800 6 C -0.105435 7 N 1.299413 8 O -0.703870 9 O -0.693431 10 H 0.124266 11 H 0.080030 12 Br -0.141675 13 N 1.165720 14 O -0.658198 15 O -0.639869 16 H 0.149914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.131742 2 C -0.106785 3 C 0.399427 4 C -0.124106 5 C 0.177066 6 C -0.105435 7 N 1.299413 8 O -0.703870 9 O -0.693431 12 Br -0.141675 13 N 1.165720 14 O -0.658198 15 O -0.639869 Electronic spatial extent (au): = 3435.3524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3299 Y= -3.6677 Z= -0.0320 Tot= 3.9015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.4255 YY= -87.5370 ZZ= -85.4392 XY= 3.8109 XZ= 1.5984 YZ= 0.9086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6249 YY= 4.2636 ZZ= 6.3613 XY= 3.8109 XZ= 1.5984 YZ= 0.9086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -161.0219 YYY= -46.7223 ZZZ= -1.3100 XYY= -13.7348 XXY= -10.6280 XXZ= -5.7082 XZZ= -15.5956 YZZ= -2.6011 YYZ= 4.0616 XYZ= 2.8598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3080.0914 YYYY= -1050.0943 ZZZZ= -116.1471 XXXY= 91.3773 XXXZ= 7.9055 YYYX= 67.1772 YYYZ= 17.0531 ZZZX= 3.4132 ZZZY= 1.1867 XXYY= -662.5172 XXZZ= -459.4619 YYZZ= -198.0605 XXYZ= -7.3375 YYXZ= 5.0180 ZZXY= 16.6703 N-N= 1.072776262057D+03 E-N=-9.795884195417D+03 KE= 3.208561251534D+03 Exact polarizability: 162.360 1.070 121.958 -3.465 -2.633 58.982 Approx polarizability: 199.399 4.372 177.012 -10.209 -6.585 90.991 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 1 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -7.5523 -0.0083 -0.0062 0.0097 8.5980 16.1402 Low frequencies --- 54.5820 55.3773 78.4322 Diagonal vibrational polarizability: 14.0766382 11.7465511 21.3563983 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 54.5380 55.3690 78.3887 Red. masses -- 16.2237 16.3296 8.5280 Frc consts -- 0.0284 0.0295 0.0309 IR Inten -- 0.0773 0.1449 2.7927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.09 2 6 0.00 0.00 0.03 -0.01 0.04 0.00 0.00 0.00 0.12 3 6 0.00 0.00 0.00 -0.02 0.04 0.03 0.00 0.00 0.19 4 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.00 -0.01 0.40 5 6 0.00 0.00 0.03 -0.02 0.01 0.02 0.00 0.00 0.37 6 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.15 7 7 0.00 0.00 -0.04 -0.01 0.00 -0.06 0.00 0.00 -0.11 8 8 0.00 0.00 0.62 -0.02 -0.01 -0.03 0.00 0.00 -0.31 9 8 0.01 0.00 -0.71 0.00 -0.01 -0.13 0.00 0.00 -0.14 10 1 0.00 0.00 0.06 -0.03 0.01 0.03 0.00 0.00 0.45 11 1 0.00 0.00 -0.01 -0.03 0.04 0.08 0.00 -0.01 0.51 12 35 0.00 0.01 -0.08 -0.01 -0.08 0.05 0.01 0.01 -0.13 13 7 0.00 -0.01 0.13 0.04 0.09 -0.03 -0.01 -0.01 0.06 14 8 -0.05 0.03 0.16 0.46 0.27 0.48 -0.02 -0.03 0.04 15 8 0.04 -0.06 0.19 -0.34 -0.05 -0.55 -0.02 0.00 0.05 16 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.03 4 5 6 A A A Frequencies -- 148.4878 164.0373 179.9961 Red. masses -- 6.3455 14.0943 18.2004 Frc consts -- 0.0824 0.2234 0.3474 IR Inten -- 2.0172 3.6538 0.3379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.39 -0.04 -0.20 -0.06 0.03 -0.10 -0.15 2 6 0.00 -0.03 0.28 -0.02 -0.18 -0.05 0.05 -0.16 -0.08 3 6 0.01 -0.03 0.06 -0.05 -0.16 -0.01 0.07 -0.15 0.00 4 6 0.02 -0.02 -0.16 -0.03 -0.16 0.02 0.07 -0.16 0.05 5 6 0.02 -0.02 -0.14 0.00 -0.17 0.02 0.08 -0.11 0.02 6 6 0.01 -0.01 0.16 -0.02 -0.16 -0.02 0.06 -0.09 -0.08 7 7 0.01 0.01 -0.01 -0.06 0.15 0.00 0.06 0.02 0.00 8 8 0.03 0.03 -0.05 0.20 0.33 0.00 0.16 0.09 0.03 9 8 -0.01 0.02 -0.14 -0.35 0.27 0.01 -0.05 0.06 0.05 10 1 0.02 -0.01 -0.38 -0.01 -0.17 0.06 0.10 -0.09 0.10 11 1 0.02 -0.02 -0.39 -0.02 -0.17 0.06 0.08 -0.17 0.13 12 35 0.01 0.04 0.00 -0.10 0.02 -0.01 0.03 0.28 0.04 13 7 -0.02 -0.04 0.02 0.20 -0.06 0.01 -0.13 -0.29 -0.03 14 8 0.04 -0.18 -0.14 0.40 -0.12 0.04 -0.20 -0.14 0.14 15 8 -0.13 0.08 -0.13 0.26 0.14 0.07 -0.26 -0.54 -0.20 16 1 0.00 -0.01 0.52 -0.06 -0.20 -0.07 0.00 -0.09 -0.20 7 8 9 A A A Frequencies -- 256.1191 274.5954 334.0941 Red. masses -- 19.9214 8.6336 8.9536 Frc consts -- 0.7699 0.3836 0.5888 IR Inten -- 0.4209 1.7247 1.1424 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.08 0.00 -0.02 0.15 0.13 -0.14 0.07 2 6 0.07 -0.04 -0.07 0.01 0.02 -0.24 0.09 0.14 0.05 3 6 -0.09 0.01 -0.12 0.01 0.01 -0.37 -0.01 0.16 0.09 4 6 0.08 0.11 -0.07 -0.03 -0.01 -0.24 -0.12 0.08 0.05 5 6 0.12 0.17 0.11 -0.04 -0.04 0.26 -0.08 -0.18 -0.08 6 6 0.24 0.13 0.16 -0.05 -0.04 0.40 0.06 -0.24 -0.03 7 7 0.36 0.06 0.04 -0.07 -0.02 0.10 0.10 -0.12 -0.01 8 8 0.29 0.02 -0.05 -0.04 0.01 -0.13 0.39 0.06 0.02 9 8 0.49 0.01 -0.05 -0.12 0.01 -0.12 -0.18 -0.01 0.00 10 1 0.06 0.13 0.15 -0.04 -0.04 0.42 -0.22 -0.29 -0.17 11 1 0.22 0.04 -0.12 -0.06 0.01 -0.37 -0.28 0.15 0.07 12 35 -0.34 -0.03 0.01 0.05 0.01 0.04 -0.01 -0.03 -0.01 13 7 0.07 -0.07 -0.04 0.02 0.02 -0.10 -0.01 0.17 -0.01 14 8 0.00 -0.01 -0.01 -0.05 0.14 0.02 -0.24 0.24 -0.05 15 8 0.09 -0.18 -0.01 0.10 -0.11 0.01 -0.04 -0.01 -0.04 16 1 -0.02 0.12 0.11 0.04 -0.03 0.22 0.29 -0.21 0.11 10 11 12 A A A Frequencies -- 371.1612 428.7058 484.5696 Red. masses -- 9.2037 4.1396 4.8168 Frc consts -- 0.7470 0.4483 0.6664 IR Inten -- 0.8138 0.7374 6.3710 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.12 0.17 -0.07 -0.04 0.23 0.00 -0.03 -0.14 2 6 0.16 0.08 0.01 -0.07 -0.06 -0.19 0.02 -0.03 0.05 3 6 -0.01 0.16 0.15 0.02 -0.13 -0.05 0.07 -0.10 0.31 4 6 -0.10 0.14 0.14 0.08 -0.11 0.21 0.14 -0.09 -0.09 5 6 -0.10 0.10 -0.17 0.09 -0.04 -0.16 0.14 -0.06 -0.06 6 6 -0.03 0.06 -0.02 0.00 0.00 -0.04 0.02 -0.01 0.21 7 7 -0.13 0.03 -0.01 0.00 0.02 -0.01 -0.04 0.02 0.08 8 8 -0.18 0.00 0.01 -0.03 -0.01 0.01 -0.10 -0.02 -0.03 9 8 -0.13 0.04 0.00 0.05 0.00 0.00 -0.02 0.01 -0.03 10 1 -0.13 0.08 -0.39 0.14 0.00 -0.31 0.21 -0.01 -0.34 11 1 -0.13 0.16 0.21 0.12 -0.14 0.50 0.18 -0.11 -0.47 12 35 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.01 13 7 0.23 -0.09 -0.08 -0.05 0.04 -0.11 0.03 0.07 -0.06 14 8 0.05 0.01 -0.07 -0.04 0.14 0.03 -0.07 0.17 0.00 15 8 0.24 -0.42 -0.06 0.04 0.05 0.02 0.06 -0.01 -0.03 16 1 0.14 0.11 0.30 -0.09 -0.02 0.56 0.00 -0.04 -0.50 13 14 15 A A A Frequencies -- 511.6044 545.8637 616.1087 Red. masses -- 7.1068 7.9325 6.1374 Frc consts -- 1.0960 1.3926 1.3726 IR Inten -- 13.4400 2.5873 5.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.06 0.07 -0.05 0.22 -0.05 -0.16 0.07 0.12 2 6 0.15 0.05 0.14 -0.04 -0.01 -0.16 -0.10 -0.09 0.18 3 6 0.18 -0.02 -0.19 0.01 -0.03 0.07 -0.08 -0.17 0.10 4 6 0.26 -0.01 -0.02 0.08 0.06 0.06 -0.06 -0.14 -0.15 5 6 0.26 -0.01 0.13 0.04 0.26 -0.11 -0.08 0.13 0.18 6 6 0.08 0.01 -0.21 0.00 0.18 0.15 -0.07 0.10 -0.21 7 7 -0.10 -0.07 -0.09 0.01 -0.24 0.07 0.02 -0.05 -0.14 8 8 -0.10 -0.08 0.03 0.28 -0.10 -0.02 0.12 0.00 0.05 9 8 -0.24 -0.02 0.04 -0.30 -0.15 -0.03 0.00 -0.06 0.05 10 1 0.34 0.06 0.45 0.18 0.36 -0.32 0.05 0.22 0.42 11 1 0.30 -0.03 0.14 0.23 0.00 0.04 0.08 -0.20 -0.38 12 35 -0.08 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 13 7 0.05 0.06 0.09 -0.09 -0.08 -0.05 0.07 0.05 -0.10 14 8 -0.06 0.03 -0.03 0.08 -0.09 0.05 -0.03 0.17 -0.03 15 8 -0.04 0.03 -0.04 -0.02 0.04 0.05 0.13 -0.08 -0.04 16 1 0.20 0.04 0.21 -0.23 0.30 -0.08 -0.36 0.15 0.08 16 17 18 A A A Frequencies -- 678.3779 719.1451 772.0661 Red. masses -- 7.1750 5.1274 10.1281 Frc consts -- 1.9454 1.5624 3.5570 IR Inten -- 5.9162 6.4447 29.1067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.27 0.07 0.15 0.09 0.11 0.14 -0.20 0.02 2 6 -0.24 0.05 -0.05 0.10 0.04 -0.28 0.12 -0.29 -0.09 3 6 -0.13 0.14 0.12 0.10 0.05 0.29 -0.24 -0.10 0.05 4 6 0.19 0.39 -0.06 -0.03 -0.04 -0.13 -0.10 0.11 -0.02 5 6 0.22 -0.03 0.08 -0.04 -0.06 0.14 -0.11 0.26 0.02 6 6 0.09 -0.07 -0.07 -0.01 -0.03 -0.12 0.34 0.02 -0.02 7 7 0.02 -0.01 -0.06 -0.01 0.02 -0.09 0.15 0.03 0.00 8 8 -0.02 -0.06 0.02 -0.02 0.02 0.02 -0.14 -0.19 0.00 9 8 -0.05 0.00 0.02 0.01 0.01 0.02 -0.15 0.19 0.00 10 1 0.00 -0.19 0.11 -0.04 -0.06 0.17 -0.39 0.06 0.01 11 1 0.18 0.40 -0.23 -0.12 0.01 -0.51 0.22 -0.03 -0.07 12 35 0.01 0.01 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 13 7 -0.05 0.00 -0.07 -0.14 -0.09 -0.11 0.11 -0.12 0.05 14 8 0.09 -0.02 -0.02 0.03 -0.05 0.07 -0.21 0.03 0.11 15 8 0.02 -0.10 0.05 -0.03 0.08 0.06 0.03 0.20 -0.12 16 1 -0.26 -0.26 0.14 0.30 0.04 0.50 -0.18 -0.06 0.12 19 20 21 A A A Frequencies -- 782.0783 813.8095 875.6025 Red. masses -- 4.3711 6.5678 1.5940 Frc consts -- 1.5752 2.5628 0.7200 IR Inten -- 38.2258 0.6112 13.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.07 -0.01 -0.02 0.00 0.00 0.03 2 6 -0.02 0.01 -0.07 -0.03 0.01 -0.29 -0.01 0.01 -0.04 3 6 -0.01 -0.02 0.12 -0.02 -0.04 0.07 0.01 0.00 0.07 4 6 0.01 -0.02 -0.08 0.01 -0.04 0.04 0.00 -0.02 -0.13 5 6 0.01 0.01 -0.02 0.01 0.02 0.06 -0.01 0.00 -0.07 6 6 -0.02 0.01 -0.19 -0.04 0.02 0.10 0.01 0.00 0.08 7 7 -0.01 -0.01 0.38 -0.03 -0.01 -0.21 0.02 0.00 -0.08 8 8 0.01 0.01 -0.11 0.02 0.03 0.06 0.00 -0.02 0.02 9 8 0.01 -0.01 -0.11 0.02 -0.04 0.06 -0.01 0.02 0.02 10 1 0.04 0.03 0.54 0.09 0.08 -0.42 -0.01 0.00 0.52 11 1 0.02 -0.03 0.27 0.06 -0.06 -0.45 -0.02 -0.03 0.80 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.08 0.06 0.12 0.24 0.17 0.38 0.00 0.03 0.02 14 8 -0.01 -0.01 -0.05 -0.04 -0.06 -0.12 0.02 0.00 -0.02 15 8 -0.02 -0.02 -0.03 -0.10 -0.05 -0.08 -0.02 -0.02 0.01 16 1 -0.04 0.01 0.60 -0.09 0.00 0.40 -0.01 0.00 -0.20 22 23 24 A A A Frequencies -- 876.4142 955.1077 958.0124 Red. masses -- 10.4879 1.7774 4.9545 Frc consts -- 4.7463 0.9553 2.6791 IR Inten -- 39.4793 24.5087 36.5206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.03 -0.03 0.17 0.14 -0.15 -0.11 2 6 0.07 -0.11 -0.02 0.03 -0.02 -0.08 0.07 -0.09 0.05 3 6 -0.06 0.04 0.04 -0.02 -0.02 0.00 -0.08 -0.08 0.00 4 6 0.09 0.21 -0.07 0.00 0.00 0.01 0.00 0.01 -0.01 5 6 0.07 -0.02 -0.04 -0.01 0.04 0.02 -0.06 0.19 -0.01 6 6 -0.14 -0.02 0.04 0.03 -0.01 -0.09 0.14 -0.02 0.05 7 7 -0.30 -0.03 -0.04 -0.04 0.00 0.06 -0.17 -0.01 -0.04 8 8 0.07 0.31 0.01 0.00 0.04 -0.01 -0.02 0.17 0.01 9 8 0.12 -0.29 0.01 0.01 -0.04 -0.01 0.03 -0.15 0.01 10 1 0.09 0.00 0.26 -0.03 0.02 -0.10 -0.14 0.14 0.07 11 1 0.08 0.22 0.42 0.07 -0.03 -0.08 0.35 -0.15 0.06 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 7 0.16 -0.25 0.00 -0.01 0.05 0.03 -0.12 0.12 -0.05 14 8 -0.24 -0.05 0.19 0.02 0.00 -0.03 0.11 0.06 -0.09 15 8 0.14 0.20 -0.18 -0.04 -0.02 0.02 -0.09 -0.07 0.11 16 1 0.01 -0.03 -0.09 -0.01 -0.03 -0.95 0.30 -0.21 0.60 25 26 27 A A A Frequencies -- 1023.3814 1066.8877 1133.0063 Red. masses -- 1.3504 5.9147 1.5775 Frc consts -- 0.8333 3.9666 1.1931 IR Inten -- 0.4476 51.9857 10.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.13 -0.32 0.01 -0.05 0.01 -0.01 2 6 0.00 0.00 -0.01 -0.06 0.20 -0.01 0.04 -0.04 0.00 3 6 0.00 0.00 -0.01 0.37 0.10 0.00 0.14 0.01 0.00 4 6 0.00 0.00 0.10 -0.01 -0.12 0.00 -0.03 0.01 0.00 5 6 0.00 0.00 -0.14 -0.13 0.27 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.03 0.01 0.00 -0.01 0.13 0.01 0.00 7 7 0.00 0.00 -0.02 0.01 0.00 0.00 -0.03 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 10 1 0.00 0.00 0.81 0.14 0.49 0.01 -0.29 -0.24 -0.01 11 1 0.00 0.01 -0.56 -0.03 -0.11 -0.03 -0.30 0.13 0.00 12 35 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 13 7 0.00 0.00 0.00 0.02 -0.06 -0.01 -0.01 0.01 0.00 14 8 0.00 0.00 0.00 -0.05 -0.05 0.06 0.01 0.01 -0.01 15 8 0.00 0.00 0.00 0.05 0.03 -0.05 -0.01 0.00 0.01 16 1 -0.01 0.01 -0.06 0.20 -0.49 -0.05 -0.77 0.33 0.07 28 29 30 A A A Frequencies -- 1167.6058 1199.3065 1278.9387 Red. masses -- 1.4095 5.2115 1.3994 Frc consts -- 1.1322 4.4165 1.3486 IR Inten -- 3.0501 20.7731 6.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.04 0.06 0.00 0.03 -0.05 0.00 2 6 0.03 0.00 0.00 -0.21 0.29 0.00 0.07 0.02 0.00 3 6 -0.08 0.05 0.00 -0.18 0.09 0.00 -0.04 0.12 0.00 4 6 -0.09 -0.05 0.00 -0.03 -0.23 0.00 0.03 -0.03 0.00 5 6 0.09 -0.01 0.00 0.05 -0.06 0.00 -0.05 -0.03 0.00 6 6 0.06 0.01 0.00 0.32 0.07 0.00 -0.07 -0.05 0.00 7 7 -0.01 0.00 0.00 -0.05 -0.01 0.00 0.00 0.01 0.00 8 8 -0.01 0.01 0.00 -0.03 0.06 0.00 0.01 -0.01 0.00 9 8 -0.01 -0.02 0.00 -0.03 -0.07 0.00 0.01 0.02 0.00 10 1 0.70 0.43 0.00 -0.33 -0.37 -0.01 0.21 0.17 0.00 11 1 -0.49 0.12 0.00 0.40 -0.46 -0.01 0.65 -0.32 0.00 12 35 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 7 -0.01 0.00 -0.01 0.03 -0.04 0.00 -0.01 -0.01 -0.01 14 8 0.00 0.00 0.00 -0.03 -0.06 0.05 0.00 0.00 0.00 15 8 -0.01 0.00 0.01 0.07 0.01 -0.05 -0.01 0.00 0.01 16 1 -0.16 0.04 0.01 0.10 0.05 -0.03 -0.57 0.22 0.03 31 32 33 A A A Frequencies -- 1343.2372 1447.8075 1463.2887 Red. masses -- 8.0831 4.2995 13.9825 Frc consts -- 8.5928 5.3100 17.6398 IR Inten -- 8.8546 13.3712 376.5630 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.12 0.00 -0.20 -0.08 0.00 -0.03 0.01 0.00 2 6 -0.22 -0.31 0.01 0.27 -0.04 -0.01 -0.01 0.01 0.00 3 6 0.00 0.35 0.01 -0.06 0.16 0.00 0.03 0.02 0.00 4 6 0.29 -0.16 0.00 -0.12 -0.12 0.00 -0.05 0.01 0.00 5 6 -0.19 -0.13 0.00 0.23 0.03 0.00 0.03 -0.01 0.00 6 6 -0.05 0.36 0.00 -0.07 0.19 0.00 -0.11 -0.01 0.00 7 7 0.00 0.01 0.00 -0.04 0.01 0.00 0.65 0.05 0.01 8 8 0.03 -0.02 0.00 0.05 -0.05 0.00 -0.28 0.32 0.00 9 8 -0.03 -0.03 0.00 0.00 0.01 0.00 -0.21 -0.37 0.00 10 1 -0.09 -0.05 0.01 -0.48 -0.51 0.00 0.02 -0.03 0.00 11 1 -0.52 0.21 -0.03 0.07 -0.24 0.00 0.21 -0.11 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.01 0.00 0.02 0.03 -0.05 -0.03 0.13 -0.23 0.00 14 8 0.00 0.05 -0.03 0.02 0.04 -0.02 0.04 0.15 -0.09 15 8 -0.01 -0.01 0.01 -0.07 0.02 0.05 -0.14 0.03 0.09 16 1 0.14 -0.10 0.00 0.23 -0.31 0.00 0.06 -0.03 -0.02 34 35 36 A A A Frequencies -- 1476.2505 1517.3854 1656.1801 Red. masses -- 13.3722 2.8467 9.8318 Frc consts -- 17.1701 3.8618 15.8890 IR Inten -- 125.0115 18.5030 65.6835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 0.10 -0.09 0.00 0.08 -0.23 0.00 2 6 0.15 -0.18 0.00 0.07 0.17 0.00 0.14 0.26 0.00 3 6 -0.01 0.09 0.00 -0.15 -0.07 0.00 0.00 -0.35 0.00 4 6 -0.07 -0.02 0.00 0.17 -0.10 0.00 -0.06 0.19 0.00 5 6 0.08 -0.01 0.00 0.03 0.13 0.00 -0.16 -0.30 0.00 6 6 -0.08 0.08 0.00 -0.15 -0.04 0.00 -0.01 0.47 0.00 7 7 0.24 0.02 0.00 0.03 0.00 0.00 -0.01 0.27 0.00 8 8 -0.10 0.11 0.00 -0.01 0.01 0.00 0.08 -0.11 0.00 9 8 -0.08 -0.14 0.00 0.00 0.00 0.00 -0.07 -0.15 0.00 10 1 -0.09 -0.15 0.00 -0.41 -0.17 -0.01 0.33 0.04 0.00 11 1 0.13 -0.12 0.01 -0.60 0.25 -0.01 0.23 0.08 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 -0.32 0.55 0.00 -0.01 0.01 -0.02 0.04 0.04 -0.07 14 8 -0.09 -0.34 0.20 -0.01 -0.03 0.02 -0.02 -0.05 0.04 15 8 0.32 -0.07 -0.21 0.00 0.00 0.00 -0.03 0.00 0.02 16 1 0.12 -0.11 0.04 -0.44 0.14 0.01 -0.20 -0.13 0.01 37 38 39 A A A Frequencies -- 1667.9669 1717.5446 1728.8151 Red. masses -- 7.3835 13.0651 12.9861 Frc consts -- 12.1028 22.7080 22.8678 IR Inten -- 18.9636 242.6009 358.1852 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.12 0.00 0.15 -0.06 0.00 0.00 0.14 0.00 2 6 -0.28 -0.04 0.01 -0.15 -0.03 0.02 -0.12 -0.14 0.01 3 6 0.14 -0.03 0.00 0.09 -0.04 0.00 0.03 0.14 0.00 4 6 -0.33 0.06 0.00 -0.14 0.06 0.00 0.02 -0.08 0.00 5 6 0.32 0.10 0.00 0.10 -0.02 0.00 0.06 0.16 0.00 6 6 -0.21 0.05 0.00 -0.08 0.12 0.00 0.01 -0.31 0.00 7 7 -0.03 0.07 0.00 0.03 -0.37 0.00 -0.06 0.61 0.00 8 8 0.04 -0.05 0.00 -0.08 0.14 0.00 0.13 -0.23 0.00 9 8 0.00 -0.01 0.00 0.06 0.17 0.00 -0.08 -0.26 0.00 10 1 -0.24 -0.32 0.00 0.01 -0.11 0.00 -0.19 0.01 0.00 11 1 0.24 -0.22 0.00 0.17 -0.09 0.00 -0.10 -0.03 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 -0.10 -0.06 0.11 0.44 0.26 -0.40 0.26 0.15 -0.23 14 8 0.02 0.06 -0.04 -0.11 -0.21 0.16 -0.06 -0.12 0.09 15 8 0.07 -0.01 -0.06 -0.25 0.00 0.18 -0.14 0.00 0.10 16 1 -0.35 0.20 0.00 -0.18 0.08 0.01 0.11 0.13 0.00 40 41 42 A A A Frequencies -- 3208.8410 3230.2004 3250.4496 Red. masses -- 1.0927 1.0929 1.0938 Frc consts -- 6.6292 6.7190 6.8092 IR Inten -- 1.2124 25.0236 10.8778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.07 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.11 0.00 0.00 0.00 0.00 -0.59 0.80 0.00 11 1 0.41 0.90 0.02 0.01 0.03 0.00 0.06 0.12 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.03 0.00 -0.41 -0.91 0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 245.92762 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1617.368165040.524066544.85716 X 0.99977 -0.02124 -0.00106 Y 0.02124 0.99977 -0.00121 Z 0.00108 0.00119 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05355 0.01718 0.01323 Rotational constants (GHZ): 1.11585 0.35805 0.27575 Zero-point vibrational energy 254274.3 (Joules/Mol) 60.77302 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.47 79.66 112.78 213.64 236.01 (Kelvin) 258.97 368.50 395.08 480.69 534.02 616.81 697.19 736.08 785.38 886.44 976.03 1034.69 1110.83 1125.23 1170.89 1259.80 1260.96 1374.19 1378.36 1472.42 1535.01 1630.14 1679.92 1725.53 1840.11 1932.62 2083.07 2105.34 2123.99 2183.18 2382.87 2399.83 2471.16 2487.38 4616.80 4647.53 4676.67 Zero-point correction= 0.096848 (Hartree/Particle) Thermal correction to Energy= 0.107540 Thermal correction to Enthalpy= 0.108484 Thermal correction to Gibbs Free Energy= 0.057921 Sum of electronic and zero-point Energies= -3214.769253 Sum of electronic and thermal Energies= -3214.758561 Sum of electronic and thermal Enthalpies= -3214.757617 Sum of electronic and thermal Free Energies= -3214.808180 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.482 37.914 106.419 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.400 Rotational 0.889 2.981 32.345 Vibrational 65.705 31.952 31.674 Vibration 1 0.596 1.976 4.646 Vibration 2 0.596 1.975 4.616 Vibration 3 0.600 1.964 3.931 Vibration 4 0.618 1.904 2.692 Vibration 5 0.623 1.887 2.503 Vibration 6 0.629 1.867 2.328 Vibration 7 0.666 1.752 1.688 Vibration 8 0.677 1.720 1.567 Vibration 9 0.716 1.607 1.240 Vibration 10 0.743 1.531 1.075 Vibration 11 0.790 1.408 0.863 Vibration 12 0.841 1.284 0.698 Vibration 13 0.867 1.224 0.630 Vibration 14 0.901 1.149 0.553 Vibration 15 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.228252D-26 -26.641585 -61.344515 Total V=0 0.804073D+18 17.905295 41.228466 Vib (Bot) 0.575852D-41 -41.239689 -94.957894 Vib (Bot) 1 0.378870D+01 0.578490 1.332023 Vib (Bot) 2 0.373150D+01 0.571884 1.316812 Vib (Bot) 3 0.262786D+01 0.419602 0.966169 Vib (Bot) 4 0.136615D+01 0.135499 0.311999 Vib (Bot) 5 0.123089D+01 0.090219 0.207737 Vib (Bot) 6 0.111586D+01 0.047611 0.109629 Vib (Bot) 7 0.759803D+00 -0.119299 -0.274696 Vib (Bot) 8 0.702145D+00 -0.153573 -0.353615 Vib (Bot) 9 0.557848D+00 -0.253484 -0.583668 Vib (Bot) 10 0.490123D+00 -0.309695 -0.713099 Vib (Bot) 11 0.406840D+00 -0.390577 -0.899336 Vib (Bot) 12 0.343789D+00 -0.463708 -1.067726 Vib (Bot) 13 0.317927D+00 -0.497673 -1.145933 Vib (Bot) 14 0.288634D+00 -0.539652 -1.242595 Vib (Bot) 15 0.238336D+00 -0.622810 -1.434074 Vib (V=0) 0.202857D+04 3.307190 7.615087 Vib (V=0) 1 0.432155D+01 0.635640 1.463614 Vib (V=0) 2 0.426485D+01 0.629904 1.450408 Vib (V=0) 3 0.317500D+01 0.501744 1.155308 Vib (V=0) 4 0.195478D+01 0.291097 0.670276 Vib (V=0) 5 0.182857D+01 0.262111 0.603532 Vib (V=0) 6 0.172276D+01 0.236226 0.543930 Vib (V=0) 7 0.140956D+01 0.149084 0.343278 Vib (V=0) 8 0.136198D+01 0.134170 0.308939 Vib (V=0) 9 0.124913D+01 0.096607 0.222447 Vib (V=0) 10 0.120016D+01 0.079238 0.182453 Vib (V=0) 11 0.114461D+01 0.058657 0.135062 Vib (V=0) 12 0.110679D+01 0.044064 0.101462 Vib (V=0) 13 0.109252D+01 0.038429 0.088485 Vib (V=0) 14 0.107733D+01 0.032349 0.074486 Vib (V=0) 15 0.105390D+01 0.022799 0.052497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.151588D+09 8.180666 18.836680 Rotational 0.261480D+07 6.417439 14.776699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004736 -0.000006501 -0.000001867 2 6 0.000026308 0.000005179 0.000004785 3 6 -0.000032857 0.000020092 -0.000003735 4 6 0.000003199 0.000001592 0.000001296 5 6 0.000007818 0.000003670 0.000008775 6 6 -0.000009895 -0.000004088 0.000015999 7 7 0.000011918 -0.000019768 0.000006204 8 8 0.000020709 -0.000014377 0.000002790 9 8 0.000008957 -0.000017060 -0.000004933 10 1 0.000004602 -0.000000931 0.000009151 11 1 -0.000009527 0.000013234 0.000013771 12 35 -0.000025840 0.000020983 -0.000003577 13 7 -0.000019408 -0.000010043 0.000003845 14 8 0.000006087 -0.000007592 -0.000038440 15 8 0.000005946 0.000027592 -0.000003087 16 1 -0.000002751 -0.000011981 -0.000010975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038440 RMS 0.000013903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038372 RMS 0.000009411 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00386 0.00399 0.01533 0.01786 0.01842 Eigenvalues --- 0.02010 0.02038 0.02388 0.02786 0.02870 Eigenvalues --- 0.03416 0.10756 0.11138 0.12045 0.12277 Eigenvalues --- 0.12427 0.16259 0.17452 0.18053 0.19278 Eigenvalues --- 0.22564 0.23113 0.23706 0.25178 0.25576 Eigenvalues --- 0.27035 0.34795 0.36289 0.36656 0.37585 Eigenvalues --- 0.38318 0.39546 0.42166 0.45655 0.48955 Eigenvalues --- 0.49849 0.53939 0.55975 0.65860 0.66474 Eigenvalues --- 0.86815 0.87324 Angle between quadratic step and forces= 75.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019860 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 -0.00001 0.00000 0.00000 0.00000 2.61134 R2 2.60304 -0.00001 0.00000 -0.00004 -0.00004 2.60299 R3 2.04052 0.00001 0.00000 0.00002 0.00002 2.04054 R4 2.62924 -0.00004 0.00000 -0.00007 -0.00007 2.62916 R5 2.79174 -0.00002 0.00000 0.00000 0.00000 2.79174 R6 2.63089 0.00001 0.00000 0.00004 0.00004 2.63093 R7 3.54460 -0.00001 0.00000 -0.00002 -0.00002 3.54459 R8 2.61177 0.00000 0.00000 -0.00001 -0.00001 2.61176 R9 2.04055 0.00000 0.00000 0.00000 0.00000 2.04054 R10 2.61273 0.00001 0.00000 0.00003 0.00003 2.61275 R11 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R12 2.78933 0.00000 0.00000 0.00001 0.00001 2.78935 R13 2.28452 0.00001 0.00000 0.00001 0.00001 2.28453 R14 2.28302 0.00001 0.00000 0.00001 0.00001 2.28302 R15 2.28424 0.00001 0.00000 0.00001 0.00001 2.28425 R16 2.27854 0.00002 0.00000 0.00001 0.00001 2.27856 A1 2.05989 -0.00001 0.00000 -0.00003 -0.00003 2.05986 A2 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A3 2.11632 0.00001 0.00000 0.00003 0.00003 2.11635 A4 2.12292 0.00002 0.00000 0.00004 0.00004 2.12296 A5 2.02070 -0.00001 0.00000 -0.00007 -0.00007 2.02062 A6 2.13956 -0.00001 0.00000 0.00004 0.00004 2.13959 A7 2.06946 0.00000 0.00000 -0.00001 -0.00001 2.06946 A8 2.15882 -0.00002 0.00000 0.00000 0.00000 2.15881 A9 2.05392 0.00002 0.00000 0.00001 0.00001 2.05392 A10 2.10773 -0.00001 0.00000 -0.00001 -0.00001 2.10772 A11 2.07633 0.00000 0.00000 -0.00003 -0.00003 2.07630 A12 2.09912 0.00001 0.00000 0.00004 0.00004 2.09916 A13 2.07245 0.00000 0.00000 -0.00001 -0.00001 2.07243 A14 2.12069 0.00000 0.00000 0.00003 0.00003 2.12072 A15 2.09001 0.00000 0.00000 -0.00002 -0.00002 2.09000 A16 2.13343 0.00000 0.00000 0.00002 0.00002 2.13346 A17 2.06960 0.00000 0.00000 -0.00001 -0.00001 2.06959 A18 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 A19 2.04318 0.00000 0.00000 0.00001 0.00001 2.04319 A20 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A21 2.19363 0.00000 0.00000 0.00000 0.00000 2.19363 A22 2.03061 -0.00003 0.00000 -0.00007 -0.00007 2.03055 A23 2.05009 -0.00001 0.00000 -0.00001 -0.00001 2.05008 A24 2.20203 0.00004 0.00000 0.00007 0.00007 2.20211 D1 -0.03066 0.00000 0.00000 0.00002 0.00002 -0.03064 D2 3.10698 0.00000 0.00000 0.00006 0.00006 3.10704 D3 3.11245 0.00000 0.00000 -0.00001 -0.00001 3.11244 D4 -0.03309 0.00000 0.00000 0.00003 0.00003 -0.03306 D5 0.02521 0.00000 0.00000 0.00004 0.00004 0.02525 D6 -3.12215 0.00000 0.00000 0.00000 0.00000 -3.12214 D7 -3.11791 0.00000 0.00000 0.00007 0.00007 -3.11785 D8 0.01792 0.00000 0.00000 0.00003 0.00003 0.01795 D9 0.01149 0.00000 0.00000 -0.00008 -0.00008 0.01141 D10 -3.08107 0.00000 0.00000 0.00002 0.00002 -3.08104 D11 -3.12588 0.00000 0.00000 -0.00013 -0.00013 -3.12601 D12 0.06475 0.00000 0.00000 -0.00002 -0.00002 0.06473 D13 0.67949 -0.00001 0.00000 -0.00057 -0.00057 0.67892 D14 -2.43194 0.00000 0.00000 -0.00049 -0.00049 -2.43243 D15 -2.46610 -0.00001 0.00000 -0.00053 -0.00053 -2.46663 D16 0.70566 0.00000 0.00000 -0.00045 -0.00045 0.70521 D17 0.01423 0.00000 0.00000 0.00010 0.00010 0.01433 D18 -3.12420 0.00000 0.00000 0.00007 0.00007 -3.12414 D19 3.10975 0.00000 0.00000 0.00000 0.00000 3.10975 D20 -0.02868 0.00000 0.00000 -0.00004 -0.00004 -0.02871 D21 -0.01960 0.00000 0.00000 -0.00004 -0.00004 -0.01964 D22 3.13033 0.00000 0.00000 -0.00001 -0.00001 3.13031 D23 3.11879 0.00000 0.00000 -0.00001 -0.00001 3.11878 D24 -0.01447 0.00000 0.00000 0.00002 0.00002 -0.01445 D25 -0.00052 0.00000 0.00000 -0.00003 -0.00003 -0.00055 D26 -3.13632 0.00000 0.00000 0.00001 0.00001 -3.13631 D27 3.13289 0.00000 0.00000 -0.00005 -0.00005 3.13283 D28 -0.00291 0.00000 0.00000 -0.00002 -0.00002 -0.00293 D29 -3.12987 0.00000 0.00000 0.00028 0.00028 -3.12959 D30 0.01241 0.00000 0.00000 0.00031 0.00031 0.01271 D31 0.00614 0.00000 0.00000 0.00024 0.00024 0.00638 D32 -3.13477 0.00000 0.00000 0.00027 0.00027 -3.13449 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.163758D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3775 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0798 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3913 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4773 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3922 -DE/DX = 0.0 ! ! R7 R(3,12) 1.8757 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3821 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0798 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3826 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0795 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4761 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2089 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2081 -DE/DX = 0.0 ! ! R15 R(13,14) 1.2088 -DE/DX = 0.0 ! ! R16 R(13,15) 1.2058 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0231 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.7207 -DE/DX = 0.0 ! ! A3 A(6,1,16) 121.2561 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6345 -DE/DX = 0.0 ! ! A5 A(1,2,13) 115.7775 -DE/DX = 0.0 ! ! A6 A(3,2,13) 122.5876 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5715 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.691 -DE/DX = 0.0 ! ! A9 A(4,3,12) 117.6807 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7639 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.9648 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.271 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7425 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.5067 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.749 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.2367 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.5796 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.1829 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.0655 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.2486 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.6859 -DE/DX = 0.0 ! ! A22 A(2,13,14) 116.3456 -DE/DX = 0.0 ! ! A23 A(2,13,15) 117.4615 -DE/DX = 0.0 ! ! A24 A(14,13,15) 126.1672 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.7567 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 178.0169 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 178.3303 -DE/DX = 0.0 ! ! D4 D(16,1,2,13) -1.8961 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4443 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -178.8858 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -178.6432 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 1.0267 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6584 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -176.532 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.0996 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 3.7099 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 38.9318 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -139.34 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) -141.297 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) 40.4312 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.8153 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -179.0036 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 178.1756 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) -1.6432 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.1229 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 179.3545 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 178.6936 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) -0.829 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0299 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6979 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 179.5013 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) -0.1666 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -179.3283 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) 0.7109 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.3519 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 20:38:16 2016.