Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567394/Gau-17713.inp" -scrdir="/scratch/webmo-5066/567394/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17714. 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. o-Br Nitrobenzene Opt+Vib ---------------------------- 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 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 Br 1 B13 2 A12 3 D11 0 Variables: B1 1.39541 B2 1.39365 B3 1.39597 B4 1.39145 B5 1.39335 B6 1.46113 B7 1.23634 B8 1.23453 B9 1.08484 B10 1.08447 B11 1.08491 B12 1.08427 B13 1.88686 A1 120.45354 A2 120.35959 A3 119.68769 A4 118.39975 A5 121.3818 A6 116.73106 A7 117.20635 A8 121.71404 A9 120.5051 A10 119.35061 A11 119.05777 A12 119.21125 D1 1.09799 D2 -0.1408 D3 -0.7609 D4 179.22269 D5 124.88021 D6 -56.62753 D7 179.07819 D8 179.63087 D9 -179.40355 D10 179.01566 D11 -178.13108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3934 estimate D2E/DX2 ! ! R3 R(1,14) 1.8869 estimate D2E/DX2 ! ! R4 R(2,3) 1.3937 estimate D2E/DX2 ! ! R5 R(2,13) 1.0843 estimate D2E/DX2 ! ! R6 R(3,4) 1.396 estimate D2E/DX2 ! ! R7 R(3,12) 1.0849 estimate D2E/DX2 ! ! R8 R(4,5) 1.3914 estimate D2E/DX2 ! ! R9 R(4,11) 1.0845 estimate D2E/DX2 ! ! R10 R(5,6) 1.3915 estimate D2E/DX2 ! ! R11 R(5,10) 1.0848 estimate D2E/DX2 ! ! R12 R(6,7) 1.4611 estimate D2E/DX2 ! ! R13 R(7,8) 1.2363 estimate D2E/DX2 ! ! R14 R(7,9) 1.2345 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.3997 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.2113 estimate D2E/DX2 ! ! A3 A(6,1,14) 122.3342 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4535 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.0578 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.4883 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.3596 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.3506 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.2879 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6877 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.5051 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.8068 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3344 estimate D2E/DX2 ! ! A14 A(4,5,10) 121.714 estimate D2E/DX2 ! ! A15 A(6,5,10) 118.9512 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.7445 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.3818 estimate D2E/DX2 ! ! A18 A(5,6,7) 116.8732 estimate D2E/DX2 ! ! A19 A(6,7,8) 116.7311 estimate D2E/DX2 ! ! A20 A(6,7,9) 117.2064 estimate D2E/DX2 ! ! A21 A(8,7,9) 126.0431 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.7609 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.0157 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -178.1311 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 1.6455 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.5284 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.2227 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 176.755 estimate D2E/DX2 ! ! D8 D(14,1,6,7) -3.494 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.098 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -179.4035 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -178.6754 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.8231 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.1408 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.6309 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.6345 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.1371 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -1.1206 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 179.0782 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 179.1061 estimate D2E/DX2 ! ! D20 D(11,4,5,10) -0.6951 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 1.4739 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -178.2879 estimate D2E/DX2 ! ! D23 D(10,5,6,1) -178.7194 estimate D2E/DX2 ! ! D24 D(10,5,6,7) 1.5188 estimate D2E/DX2 ! ! D25 D(1,6,7,8) 124.8802 estimate D2E/DX2 ! ! D26 D(1,6,7,9) -56.6275 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -55.3571 estimate D2E/DX2 ! ! D28 D(5,6,7,9) 123.1351 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 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 1.395412 3 6 0 1.201384 0.000000 2.101770 4 6 0 2.420004 0.023082 1.421201 5 6 0 2.432085 0.043214 0.029953 6 6 0 1.225554 0.016277 -0.662706 7 7 0 1.301839 0.000366 -2.121755 8 8 0 1.943471 0.912741 -2.655059 9 8 0 0.746381 -0.934721 -2.705825 10 1 0 3.359521 0.076260 -0.531876 11 1 0 3.356183 0.029153 1.968559 12 1 0 1.180527 -0.009844 3.186433 13 1 0 -0.947788 0.003696 1.922034 14 35 0 -1.646021 0.053710 -0.920844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395412 0.000000 3 C 2.420901 1.393652 0.000000 4 C 2.806557 2.420251 1.395973 0.000000 5 C 2.432653 2.789513 2.410169 1.391446 0.000000 6 C 1.393350 2.395432 2.764629 2.401963 1.391481 7 N 2.489303 3.750366 4.224719 3.715285 2.430872 8 O 3.414603 4.584375 4.900123 4.199342 2.864282 9 O 2.958425 4.272112 4.918710 4.555299 3.358934 10 H 3.402219 3.873840 3.405799 2.167956 1.084843 11 H 3.891020 3.404895 2.159109 1.084467 2.147637 12 H 3.398102 2.145110 1.084908 2.157181 3.395964 13 H 2.143019 1.084272 2.156678 3.404884 3.873638 14 Br 1.886856 2.842062 4.152927 4.692406 4.187490 6 7 8 9 10 6 C 0.000000 7 N 1.461129 0.000000 8 O 2.299679 1.236339 0.000000 9 O 2.303983 1.234527 2.201980 0.000000 10 H 2.138816 2.601448 2.685666 3.546355 0.000000 11 H 3.385749 4.577316 4.914704 5.439667 2.500881 12 H 3.849491 5.309584 5.962908 5.980183 4.310598 13 H 3.377048 4.627424 5.489583 5.016764 4.957807 14 Br 2.883397 3.183537 4.077976 3.144319 5.020683 11 12 13 14 11 H 0.000000 12 H 2.493635 0.000000 13 H 4.304298 2.475604 0.000000 14 Br 5.776790 4.986295 2.927796 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.072162 -0.632502 0.016386 2 6 0 -0.745106 -1.854926 0.015169 3 6 0 -2.137823 -1.894584 0.047289 4 6 0 -2.877323 -0.710622 0.058015 5 6 0 -2.217439 0.514257 0.039433 6 6 0 -0.826189 0.539059 0.034088 7 7 0 -0.188987 1.853783 0.053344 8 8 0 -0.515083 2.642962 -0.840743 9 8 0 0.601035 2.084684 0.973457 10 1 0 -2.759441 1.453972 0.032160 11 1 0 -3.961259 -0.738750 0.076978 12 1 0 -2.642411 -2.854973 0.055615 13 1 0 -0.169164 -2.773097 -0.014811 14 35 0 1.812109 -0.618540 -0.081353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2469216 0.9120328 0.5583352 Standard basis: CC-pVTZ (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 369 symmetry adapted basis functions of A symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 752.7464452786 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 369 RedAO= T EigKep= 3.18D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 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) = -3010.36022925 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0019 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.39669 -63.38450 -57.20508 -57.20260 -57.20245 Alpha occ. eigenvalues -- -19.67690 -19.67612 -15.01147 -10.64002 -10.63272 Alpha occ. eigenvalues -- -10.59171 -10.58708 -10.58546 -10.58302 -9.04884 Alpha occ. eigenvalues -- -6.87229 -6.86287 -6.86238 -2.90619 -2.90282 Alpha occ. eigenvalues -- -2.90234 -2.89366 -2.89365 -1.36424 -1.18377 Alpha occ. eigenvalues -- -1.02407 -0.93147 -0.92519 -0.85402 -0.80637 Alpha occ. eigenvalues -- -0.73329 -0.69962 -0.65557 -0.62847 -0.61309 Alpha occ. eigenvalues -- -0.59687 -0.55699 -0.54620 -0.51411 -0.49591 Alpha occ. eigenvalues -- -0.47070 -0.44463 -0.40949 -0.40337 -0.39624 Alpha occ. eigenvalues -- -0.39140 -0.36197 -0.34632 -0.32370 Alpha virt. eigenvalues -- -0.05413 -0.01816 -0.00140 0.01709 0.06681 Alpha virt. eigenvalues -- 0.08674 0.11033 0.12214 0.15025 0.17237 Alpha virt. eigenvalues -- 0.19896 0.21871 0.22806 0.25626 0.26832 Alpha virt. eigenvalues -- 0.27286 0.27460 0.29289 0.30277 0.31580 Alpha virt. eigenvalues -- 0.31818 0.33211 0.33703 0.34197 0.35185 Alpha virt. eigenvalues -- 0.36149 0.36644 0.37914 0.39173 0.40651 Alpha virt. eigenvalues -- 0.41078 0.41754 0.42959 0.44256 0.45741 Alpha virt. eigenvalues -- 0.46571 0.47267 0.48299 0.50344 0.51066 Alpha virt. eigenvalues -- 0.53222 0.54833 0.55166 0.56941 0.57880 Alpha virt. eigenvalues -- 0.59768 0.60172 0.62098 0.62673 0.63464 Alpha virt. eigenvalues -- 0.64404 0.67075 0.68033 0.70742 0.71310 Alpha virt. eigenvalues -- 0.72615 0.73751 0.74773 0.76470 0.77425 Alpha virt. eigenvalues -- 0.78054 0.79333 0.81901 0.82626 0.83319 Alpha virt. eigenvalues -- 0.84517 0.86112 0.87343 0.89211 0.92326 Alpha virt. eigenvalues -- 0.93986 0.95384 0.96992 0.98739 1.00723 Alpha virt. eigenvalues -- 1.02822 1.04982 1.06184 1.08999 1.10027 Alpha virt. eigenvalues -- 1.14686 1.15037 1.16151 1.20700 1.21337 Alpha virt. eigenvalues -- 1.22889 1.24325 1.25853 1.27109 1.28385 Alpha virt. eigenvalues -- 1.31387 1.32534 1.33868 1.37863 1.39064 Alpha virt. eigenvalues -- 1.40440 1.42945 1.43571 1.44560 1.46027 Alpha virt. eigenvalues -- 1.46535 1.48501 1.51011 1.51856 1.52288 Alpha virt. eigenvalues -- 1.53913 1.55443 1.58923 1.60541 1.62604 Alpha virt. eigenvalues -- 1.63750 1.64840 1.67034 1.68284 1.71240 Alpha virt. eigenvalues -- 1.74506 1.75534 1.77016 1.81955 1.83126 Alpha virt. eigenvalues -- 1.84589 1.86787 1.87940 1.91033 1.92207 Alpha virt. eigenvalues -- 1.95126 1.97054 1.99148 2.01554 2.01957 Alpha virt. eigenvalues -- 2.02664 2.07254 2.11955 2.14129 2.15089 Alpha virt. eigenvalues -- 2.17877 2.18252 2.21025 2.22085 2.23771 Alpha virt. eigenvalues -- 2.24536 2.26638 2.29829 2.33177 2.36297 Alpha virt. eigenvalues -- 2.37863 2.38461 2.40865 2.42330 2.44003 Alpha virt. eigenvalues -- 2.46434 2.48986 2.51207 2.51510 2.55782 Alpha virt. eigenvalues -- 2.57352 2.62689 2.63999 2.64778 2.67707 Alpha virt. eigenvalues -- 2.69087 2.70329 2.72256 2.72756 2.76371 Alpha virt. eigenvalues -- 2.77999 2.79044 2.81310 2.84511 2.88067 Alpha virt. eigenvalues -- 2.88402 2.91377 2.92086 2.94897 2.96071 Alpha virt. eigenvalues -- 2.97216 2.98547 2.99373 3.00099 3.01477 Alpha virt. eigenvalues -- 3.03608 3.05234 3.07498 3.08800 3.09525 Alpha virt. eigenvalues -- 3.10541 3.11366 3.12782 3.14277 3.14565 Alpha virt. eigenvalues -- 3.18549 3.21972 3.22751 3.26314 3.27341 Alpha virt. eigenvalues -- 3.29327 3.31171 3.32121 3.32796 3.33971 Alpha virt. eigenvalues -- 3.35634 3.37319 3.38287 3.40991 3.45859 Alpha virt. eigenvalues -- 3.50643 3.56944 3.58445 3.59096 3.60429 Alpha virt. eigenvalues -- 3.63325 3.65918 3.69229 3.69584 3.70326 Alpha virt. eigenvalues -- 3.73208 3.73609 3.75012 3.77771 3.78111 Alpha virt. eigenvalues -- 3.78992 3.82172 3.83465 3.84027 3.86034 Alpha virt. eigenvalues -- 3.90162 3.94532 3.95071 3.97452 3.98595 Alpha virt. eigenvalues -- 4.01756 4.02959 4.04172 4.05592 4.08650 Alpha virt. eigenvalues -- 4.09465 4.11869 4.13185 4.15270 4.17483 Alpha virt. eigenvalues -- 4.18826 4.20029 4.21665 4.23240 4.24320 Alpha virt. eigenvalues -- 4.25915 4.27245 4.27817 4.31426 4.36112 Alpha virt. eigenvalues -- 4.40903 4.43913 4.48472 4.51369 4.54395 Alpha virt. eigenvalues -- 4.56280 4.57779 4.58942 4.62123 4.63614 Alpha virt. eigenvalues -- 4.64644 4.68290 4.72072 4.74364 4.76161 Alpha virt. eigenvalues -- 4.80146 4.84782 4.90439 4.90942 4.91984 Alpha virt. eigenvalues -- 4.94751 4.98259 5.02251 5.07246 5.14941 Alpha virt. eigenvalues -- 5.15696 5.15987 5.17188 5.20306 5.23718 Alpha virt. eigenvalues -- 5.30097 5.30971 5.33835 5.36820 5.41466 Alpha virt. eigenvalues -- 5.50909 5.55451 5.56438 5.61607 5.70236 Alpha virt. eigenvalues -- 5.77522 5.88684 5.89543 5.95802 6.16889 Alpha virt. eigenvalues -- 6.23380 6.28618 6.32879 6.33525 6.35876 Alpha virt. eigenvalues -- 6.43780 6.55014 6.58102 6.61674 6.75640 Alpha virt. eigenvalues -- 6.82152 6.84477 6.99830 7.11135 7.13381 Alpha virt. eigenvalues -- 7.34545 7.98045 9.42356 11.80890 12.16892 Alpha virt. eigenvalues -- 12.24279 12.61706 12.89821 13.44144 15.20773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123833 0.432502 -0.043110 -0.039105 -0.021604 0.302881 2 C 0.432502 5.013260 0.485853 -0.059497 -0.030797 -0.052613 3 C -0.043110 0.485853 4.890115 0.488113 -0.056973 -0.035000 4 C -0.039105 -0.059497 0.488113 4.949312 0.469123 -0.064207 5 C -0.021604 -0.030797 -0.056973 0.469123 4.951998 0.413840 6 C 0.302881 -0.052613 -0.035000 -0.064207 0.413840 5.368893 7 N -0.037319 0.004171 -0.000506 0.005005 -0.032805 0.208475 8 O 0.005801 0.000149 -0.000050 0.001346 0.012190 -0.077620 9 O 0.000667 0.001851 -0.000119 -0.000289 -0.000001 -0.048407 10 H 0.006895 -0.000777 0.005411 -0.032661 0.424096 -0.055759 11 H -0.001619 0.006622 -0.049604 0.433856 -0.047370 0.008635 12 H 0.008132 -0.049497 0.433244 -0.048382 0.007507 -0.002138 13 H -0.055834 0.423817 -0.039167 0.005375 -0.001154 0.010388 14 Br 0.336754 -0.078294 0.005853 -0.000285 0.005500 -0.080405 7 8 9 10 11 12 1 C -0.037319 0.005801 0.000667 0.006895 -0.001619 0.008132 2 C 0.004171 0.000149 0.001851 -0.000777 0.006622 -0.049497 3 C -0.000506 -0.000050 -0.000119 0.005411 -0.049604 0.433244 4 C 0.005005 0.001346 -0.000289 -0.032661 0.433856 -0.048382 5 C -0.032805 0.012190 -0.000001 0.424096 -0.047370 0.007507 6 C 0.208475 -0.077620 -0.048407 -0.055759 0.008635 -0.002138 7 N 5.673406 0.439577 0.429067 -0.003228 -0.000141 0.000010 8 O 0.439577 7.978337 -0.101630 0.007147 0.000006 -0.000001 9 O 0.429067 -0.101630 7.982753 0.000190 0.000011 -0.000002 10 H -0.003228 0.007147 0.000190 0.514361 -0.007702 -0.000157 11 H -0.000141 0.000006 0.000011 -0.007702 0.543777 -0.007019 12 H 0.000010 -0.000001 -0.000002 -0.000157 -0.007019 0.546375 13 H -0.000114 0.000008 0.000049 0.000038 -0.000181 -0.007152 14 Br 0.000626 0.000540 -0.009980 -0.000187 0.000044 -0.000294 13 14 1 C -0.055834 0.336754 2 C 0.423817 -0.078294 3 C -0.039167 0.005853 4 C 0.005375 -0.000285 5 C -0.001154 0.005500 6 C 0.010388 -0.080405 7 N -0.000114 0.000626 8 O 0.000008 0.000540 9 O 0.000049 -0.009980 10 H 0.000038 -0.000187 11 H -0.000181 0.000044 12 H -0.007152 -0.000294 13 H 0.518081 0.001451 14 Br 0.001451 34.841375 Mulliken charges: 1 1 C -0.018875 2 C -0.096752 3 C -0.084062 4 C -0.107703 5 C -0.093549 6 C 0.103038 7 N 0.313774 8 O -0.265800 9 O -0.254160 10 H 0.142332 11 H 0.120685 12 H 0.119374 13 H 0.144395 14 Br -0.022698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018875 2 C 0.047644 3 C 0.035312 4 C 0.012982 5 C 0.048782 6 C 0.103038 7 N 0.313774 8 O -0.265800 9 O -0.254160 14 Br -0.022698 Electronic spatial extent (au): = 1850.4295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0398 Y= -3.8381 Z= 0.0535 Tot= 4.8964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9240 YY= -71.5484 ZZ= -73.7526 XY= 0.4533 XZ= -2.0235 YZ= 0.7498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1510 YY= -3.4734 ZZ= -5.6776 XY= 0.4533 XZ= -2.0235 YZ= 0.7498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.0802 YYY= -40.6836 ZZZ= -2.6208 XYY= 7.2052 XXY= -4.7525 XXZ= -0.2613 XZZ= 24.5471 YZZ= -1.4175 YYZ= 3.1316 XYZ= -4.0452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -999.6485 YYYY= -949.1482 ZZZZ= -133.1783 XXXY= -25.5976 XXXZ= -5.7553 YYYX= -18.0202 YYYZ= 13.2965 ZZZX= -1.3985 ZZZY= 1.3145 XXYY= -320.7893 XXZZ= -231.2543 YYZZ= -193.8293 XXYZ= 0.4195 YYXZ= -10.5689 ZZXY= -16.3116 N-N= 7.527464452786D+02 E-N=-8.675687229192D+03 KE= 3.004677066699D+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 0.004213567 -0.000324473 0.003274232 2 6 0.002997964 0.000074826 -0.001229249 3 6 0.000354925 0.000187339 -0.006421510 4 6 -0.004129820 -0.000216851 -0.002477211 5 6 -0.003841935 0.000553627 0.002892832 6 6 0.000692137 0.000067576 0.008444208 7 7 0.001674667 -0.001636623 -0.033731309 8 8 -0.019408887 -0.029805886 0.015306107 9 8 0.017891261 0.031161902 0.017007115 10 1 -0.002662803 0.000123692 0.001297200 11 1 -0.002550404 -0.000000064 -0.001513085 12 1 0.000089020 0.000043874 -0.002821662 13 1 0.002312194 -0.000025119 -0.001669044 14 35 0.002368113 -0.000203820 0.001641375 ------------------------------------------------------------------- Cartesian Forces: Max 0.033731309 RMS 0.010309536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039707575 RMS 0.007442526 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00883 0.00889 0.01799 0.02153 0.02159 Eigenvalues --- 0.02161 0.02171 0.02172 0.02176 0.02195 Eigenvalues --- 0.02202 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18908 0.21998 0.22493 0.24486 0.24970 Eigenvalues --- 0.25000 0.25000 0.25000 0.35408 0.35416 Eigenvalues --- 0.35460 0.35483 0.36823 0.42439 0.42527 Eigenvalues --- 0.46416 0.46606 0.46844 0.46993 0.88496 Eigenvalues --- 0.89226 RFO step: Lambda=-4.68515245D-03 EMin= 8.83167439D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02902954 RMS(Int)= 0.00095602 Iteration 2 RMS(Cart)= 0.00100109 RMS(Int)= 0.00004233 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00004232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 -0.00786 0.00000 -0.01668 -0.01668 2.62027 R2 2.63305 -0.00651 0.00000 -0.01367 -0.01367 2.61938 R3 3.56564 -0.00287 0.00000 -0.01483 -0.01483 3.55081 R4 2.63362 -0.00775 0.00000 -0.01646 -0.01646 2.61716 R5 2.04898 -0.00283 0.00000 -0.00788 -0.00788 2.04110 R6 2.63801 -0.00779 0.00000 -0.01676 -0.01676 2.62124 R7 2.05018 -0.00282 0.00000 -0.00787 -0.00787 2.04231 R8 2.62945 -0.00827 0.00000 -0.01749 -0.01749 2.61196 R9 2.04935 -0.00297 0.00000 -0.00825 -0.00825 2.04109 R10 2.62952 -0.00779 0.00000 -0.01638 -0.01638 2.61314 R11 2.05006 -0.00294 0.00000 -0.00820 -0.00820 2.04185 R12 2.76113 0.00143 0.00000 0.00383 0.00383 2.76496 R13 2.33634 -0.03866 0.00000 -0.04346 -0.04346 2.29288 R14 2.33292 -0.03971 0.00000 -0.04427 -0.04427 2.28865 A1 2.06647 0.00027 0.00000 0.00152 0.00152 2.06798 A2 2.08063 -0.00063 0.00000 -0.00263 -0.00263 2.07800 A3 2.13513 0.00037 0.00000 0.00128 0.00128 2.13641 A4 2.10231 -0.00097 0.00000 -0.00414 -0.00414 2.09817 A5 2.07795 0.00014 0.00000 -0.00001 -0.00001 2.07794 A6 2.10292 0.00083 0.00000 0.00415 0.00415 2.10707 A7 2.10067 0.00093 0.00000 0.00387 0.00387 2.10454 A8 2.08306 -0.00043 0.00000 -0.00171 -0.00171 2.08135 A9 2.09942 -0.00050 0.00000 -0.00216 -0.00216 2.09726 A10 2.08894 -0.00001 0.00000 -0.00049 -0.00049 2.08845 A11 2.10321 0.00003 0.00000 0.00037 0.00037 2.10358 A12 2.09102 -0.00001 0.00000 0.00012 0.00011 2.09114 A13 2.08278 -0.00022 0.00000 -0.00111 -0.00111 2.08167 A14 2.12431 0.00039 0.00000 0.00224 0.00224 2.12655 A15 2.07609 -0.00017 0.00000 -0.00113 -0.00112 2.07497 A16 2.12484 0.00000 0.00000 0.00029 0.00028 2.12513 A17 2.11851 0.00053 0.00000 0.00196 0.00196 2.12047 A18 2.03982 -0.00054 0.00000 -0.00224 -0.00224 2.03758 A19 2.03734 0.00091 0.00000 0.00330 0.00311 2.04045 A20 2.04564 0.00186 0.00000 0.00702 0.00682 2.05246 A21 2.19987 -0.00278 0.00000 -0.01122 -0.01141 2.18845 D1 -0.01328 0.00000 0.00000 0.00005 0.00005 -0.01323 D2 3.12441 0.00005 0.00000 0.00163 0.00163 3.12604 D3 -3.10897 -0.00012 0.00000 -0.00408 -0.00408 -3.11305 D4 0.02872 -0.00007 0.00000 -0.00250 -0.00250 0.02622 D5 -0.00922 -0.00004 0.00000 -0.00179 -0.00179 -0.01101 D6 3.12803 0.00002 0.00000 0.00063 0.00063 3.12865 D7 3.08496 0.00006 0.00000 0.00237 0.00238 3.08733 D8 -0.06098 0.00011 0.00000 0.00479 0.00479 -0.05619 D9 0.01916 0.00000 0.00000 0.00026 0.00026 0.01943 D10 -3.13118 0.00001 0.00000 0.00043 0.00043 -3.13075 D11 -3.11847 -0.00004 0.00000 -0.00133 -0.00133 -3.11980 D12 0.01437 -0.00003 0.00000 -0.00116 -0.00116 0.01320 D13 -0.00246 0.00003 0.00000 0.00115 0.00115 -0.00130 D14 3.13515 -0.00004 0.00000 -0.00144 -0.00144 3.13371 D15 -3.13521 0.00002 0.00000 0.00099 0.00099 -3.13423 D16 0.00239 -0.00004 0.00000 -0.00161 -0.00161 0.00079 D17 -0.01956 -0.00008 0.00000 -0.00288 -0.00288 -0.02244 D18 3.12550 -0.00013 0.00000 -0.00469 -0.00469 3.12081 D19 3.12599 -0.00001 0.00000 -0.00031 -0.00031 3.12568 D20 -0.01213 -0.00006 0.00000 -0.00212 -0.00212 -0.01425 D21 0.02572 0.00008 0.00000 0.00324 0.00324 0.02896 D22 -3.11171 0.00003 0.00000 0.00092 0.00092 -3.11079 D23 -3.11924 0.00013 0.00000 0.00501 0.00501 -3.11424 D24 0.02651 0.00007 0.00000 0.00269 0.00269 0.02920 D25 2.17957 0.00116 0.00000 0.08680 0.08679 2.26636 D26 -0.98834 0.00069 0.00000 0.05182 0.05182 -0.93651 D27 -0.96616 0.00122 0.00000 0.08910 0.08910 -0.87707 D28 2.14911 0.00074 0.00000 0.05412 0.05413 2.20324 Item Value Threshold Converged? Maximum Force 0.039708 0.000450 NO RMS Force 0.007443 0.000300 NO Maximum Displacement 0.124000 0.001800 NO RMS Displacement 0.028825 0.001200 NO Predicted change in Energy=-2.406799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004118 -0.003378 0.005989 2 6 0 0.004393 -0.004748 1.392576 3 6 0 1.201292 -0.000452 2.089340 4 6 0 2.411746 0.028458 1.412568 5 6 0 2.422318 0.051614 0.030614 6 6 0 1.222096 0.018466 -0.655345 7 7 0 1.298892 0.005104 -2.116421 8 8 0 2.000338 0.847123 -2.637165 9 8 0 0.713723 -0.879593 -2.700933 10 1 0 3.343965 0.093489 -0.531786 11 1 0 3.344551 0.039115 1.956973 12 1 0 1.183399 -0.011815 3.169876 13 1 0 -0.939657 -0.007005 1.917349 14 35 0 -1.638034 0.037558 -0.906339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386587 0.000000 3 C 2.402829 1.384942 0.000000 4 C 2.788575 2.407665 1.387103 0.000000 5 C 2.418951 2.775693 2.394152 1.382188 0.000000 6 C 1.386114 2.382713 2.744829 2.385714 1.382813 7 N 2.486189 3.740172 4.206897 3.700372 2.423636 8 O 3.419724 4.576931 4.867926 4.152085 2.815661 9 O 2.932358 4.245624 4.894623 4.541886 3.353773 10 H 3.384253 3.855588 3.386764 2.157261 1.080501 11 H 3.868674 3.387790 2.147707 1.080099 2.135773 12 H 3.376530 2.132815 1.080744 2.144432 3.375486 13 H 2.131671 1.080103 2.147857 3.389390 3.855655 14 Br 1.879010 2.825662 4.127627 4.666704 4.167077 6 7 8 9 10 6 C 0.000000 7 N 1.463154 0.000000 8 O 2.284719 1.213341 0.000000 9 O 2.291153 1.211101 2.154296 0.000000 10 H 2.126787 2.588668 2.608815 3.545456 0.000000 11 H 3.365924 4.558335 4.854471 5.427833 2.489353 12 H 3.825537 5.287585 5.926794 5.953153 4.287358 13 H 3.360444 4.613301 5.487869 4.982330 4.935360 14 Br 2.871185 3.176615 4.109611 3.097175 4.996371 11 12 13 14 11 H 0.000000 12 H 2.478771 0.000000 13 H 4.284640 2.464998 0.000000 14 Br 5.746712 4.957665 2.909111 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.058836 -0.633230 0.013644 2 6 0 -0.701706 -1.861781 0.015798 3 6 0 -2.084775 -1.924652 0.050905 4 6 0 -2.843950 -0.763788 0.061085 5 6 0 -2.213469 0.466002 0.037512 6 6 0 -0.831624 0.517337 0.031140 7 7 0 -0.222057 1.847383 0.046180 8 8 0 -0.626454 2.646068 -0.772820 9 8 0 0.592876 2.081312 0.911007 10 1 0 -2.770257 1.391918 0.025384 11 1 0 -3.922699 -0.813903 0.081141 12 1 0 -2.569411 -2.890574 0.062284 13 1 0 -0.108791 -2.764156 -0.012423 14 35 0 1.817152 -0.584952 -0.081304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630630 0.9231242 0.5611590 Standard basis: CC-pVTZ (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 369 symmetry adapted basis functions of A symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 757.5165396621 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 369 RedAO= T EigKep= 3.04D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 Initial guess from the checkpoint file: "/scratch/webmo-5066/567394/Gau-17714.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.000941 -0.002427 -0.010296 Ang= -1.22 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) = -3010.36278471 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0018 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 0.000418166 -0.000774472 -0.000394054 2 6 -0.000806418 -0.000045310 0.000893422 3 6 -0.000002602 0.000053295 0.000572192 4 6 0.000715495 -0.000047579 0.000642398 5 6 0.000636496 0.000572643 -0.000469710 6 6 -0.001535603 0.001191940 0.002904758 7 7 0.005063878 -0.004135954 -0.011688075 8 8 -0.002877693 -0.001569720 0.003478919 9 8 -0.000053502 0.004508562 0.003845223 10 1 -0.000047803 0.000145783 -0.000141180 11 1 0.000074293 -0.000038386 0.000170166 12 1 0.000053649 0.000010455 0.000245278 13 1 -0.000070335 0.000029146 0.000061009 14 35 -0.001568022 0.000099596 -0.000120347 ------------------------------------------------------------------- Cartesian Forces: Max 0.011688075 RMS 0.002472548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005129325 RMS 0.001303756 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.56D-03 DEPred=-2.41D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9694D-01 Trust test= 1.06D+00 RLast= 1.66D-01 DXMaxT set to 4.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.01026 0.01800 0.02153 0.02159 Eigenvalues --- 0.02161 0.02171 0.02172 0.02176 0.02194 Eigenvalues --- 0.02201 0.15994 0.15999 0.16000 0.16002 Eigenvalues --- 0.19075 0.21990 0.22521 0.24479 0.24788 Eigenvalues --- 0.24987 0.25000 0.25423 0.35262 0.35413 Eigenvalues --- 0.35443 0.35474 0.36403 0.42358 0.42476 Eigenvalues --- 0.46523 0.46614 0.46978 0.50189 0.78336 Eigenvalues --- 0.88867 RFO step: Lambda=-1.67318208D-03 EMin= 7.91667284D-03 Quartic linear search produced a step of 0.07031. Iteration 1 RMS(Cart)= 0.04075529 RMS(Int)= 0.01070740 Iteration 2 RMS(Cart)= 0.01213219 RMS(Int)= 0.00399217 Iteration 3 RMS(Cart)= 0.00034287 RMS(Int)= 0.00397877 Iteration 4 RMS(Cart)= 0.00000417 RMS(Int)= 0.00397876 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00397876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62027 0.00148 -0.00117 -0.00127 -0.00244 2.61783 R2 2.61938 0.00170 -0.00096 0.00008 -0.00089 2.61849 R3 3.55081 0.00143 -0.00104 0.00387 0.00283 3.55364 R4 2.61716 0.00081 -0.00116 -0.00285 -0.00400 2.61316 R5 2.04110 0.00009 -0.00055 -0.00195 -0.00250 2.03859 R6 2.62124 0.00064 -0.00118 -0.00335 -0.00453 2.61671 R7 2.04231 0.00024 -0.00055 -0.00149 -0.00204 2.04027 R8 2.61196 0.00110 -0.00123 -0.00252 -0.00375 2.60821 R9 2.04109 0.00015 -0.00058 -0.00188 -0.00246 2.03864 R10 2.61314 0.00096 -0.00115 -0.00244 -0.00359 2.60955 R11 2.04185 0.00004 -0.00058 -0.00219 -0.00277 2.03908 R12 2.76496 0.00448 0.00027 0.01399 0.01426 2.77922 R13 2.29288 -0.00424 -0.00306 -0.01746 -0.02052 2.27237 R14 2.28865 -0.00513 -0.00311 -0.01871 -0.02182 2.26683 A1 2.06798 -0.00018 0.00011 -0.00015 -0.00005 2.06793 A2 2.07800 -0.00108 -0.00019 -0.00547 -0.00565 2.07234 A3 2.13641 0.00126 0.00009 0.00556 0.00565 2.14206 A4 2.09817 0.00020 -0.00029 -0.00019 -0.00048 2.09769 A5 2.07794 -0.00007 0.00000 -0.00031 -0.00031 2.07763 A6 2.10707 -0.00012 0.00029 0.00050 0.00080 2.10787 A7 2.10454 0.00003 0.00027 0.00093 0.00120 2.10574 A8 2.08135 0.00005 -0.00012 0.00003 -0.00009 2.08126 A9 2.09726 -0.00008 -0.00015 -0.00096 -0.00111 2.09615 A10 2.08845 -0.00003 -0.00003 -0.00066 -0.00069 2.08776 A11 2.10358 -0.00009 0.00003 -0.00035 -0.00032 2.10326 A12 2.09114 0.00012 0.00001 0.00100 0.00101 2.09214 A13 2.08167 0.00040 -0.00008 0.00149 0.00141 2.08308 A14 2.12655 -0.00005 0.00016 0.00072 0.00088 2.12743 A15 2.07497 -0.00035 -0.00008 -0.00221 -0.00229 2.07268 A16 2.12513 -0.00041 0.00002 -0.00148 -0.00146 2.12367 A17 2.12047 0.00152 0.00014 0.00689 0.00703 2.12751 A18 2.03758 -0.00111 -0.00016 -0.00542 -0.00558 2.03200 A19 2.04045 -0.00154 0.00022 0.00087 -0.01666 2.02379 A20 2.05246 -0.00107 0.00048 0.00391 -0.01335 2.03911 A21 2.18845 0.00282 -0.00080 0.01530 -0.00405 2.18440 D1 -0.01323 -0.00001 0.00000 -0.00080 -0.00079 -0.01402 D2 3.12604 -0.00002 0.00011 -0.00084 -0.00072 3.12532 D3 -3.11305 0.00001 -0.00029 0.00062 0.00033 -3.11272 D4 0.02622 0.00001 -0.00018 0.00058 0.00040 0.02662 D5 -0.01101 -0.00001 -0.00013 -0.00079 -0.00091 -0.01192 D6 3.12865 -0.00007 0.00004 -0.00370 -0.00366 3.12499 D7 3.08733 -0.00009 0.00017 -0.00254 -0.00237 3.08496 D8 -0.05619 -0.00016 0.00034 -0.00545 -0.00512 -0.06131 D9 0.01943 0.00001 0.00002 0.00068 0.00070 0.02013 D10 -3.13075 0.00001 0.00003 0.00065 0.00068 -3.13007 D11 -3.11980 0.00002 -0.00009 0.00073 0.00063 -3.11917 D12 0.01320 0.00002 -0.00008 0.00070 0.00061 0.01381 D13 -0.00130 0.00002 0.00008 0.00104 0.00112 -0.00018 D14 3.13371 0.00001 -0.00010 0.00004 -0.00006 3.13365 D15 -3.13423 0.00002 0.00007 0.00106 0.00113 -3.13310 D16 0.00079 0.00001 -0.00011 0.00006 -0.00005 0.00074 D17 -0.02244 -0.00005 -0.00020 -0.00263 -0.00283 -0.02527 D18 3.12081 -0.00006 -0.00033 -0.00327 -0.00361 3.11720 D19 3.12568 -0.00004 -0.00002 -0.00163 -0.00165 3.12403 D20 -0.01425 -0.00004 -0.00015 -0.00227 -0.00243 -0.01668 D21 0.02896 0.00004 0.00023 0.00252 0.00275 0.03171 D22 -3.11079 0.00010 0.00006 0.00529 0.00535 -3.10544 D23 -3.11424 0.00005 0.00035 0.00315 0.00350 -3.11074 D24 0.02920 0.00010 0.00019 0.00592 0.00610 0.03529 D25 2.26636 -0.00103 0.00610 -0.08986 -0.08134 2.18503 D26 -0.93651 0.00244 0.00364 0.24822 0.24944 -0.68707 D27 -0.87707 -0.00109 0.00626 -0.09263 -0.08395 -0.96101 D28 2.20324 0.00238 0.00381 0.24545 0.24683 2.45007 Item Value Threshold Converged? Maximum Force 0.005129 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.249609 0.001800 NO RMS Displacement 0.050590 0.001200 NO Predicted change in Energy=-9.396090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024077 -0.027161 -0.004501 2 6 0 0.011493 -0.009139 1.380621 3 6 0 1.200363 0.009957 2.086616 4 6 0 2.415278 0.035324 1.422729 5 6 0 2.438543 0.041363 0.042733 6 6 0 1.247641 -0.008444 -0.654541 7 7 0 1.349055 -0.046298 -2.121252 8 8 0 1.980122 0.842884 -2.628279 9 8 0 0.581636 -0.765016 -2.698695 10 1 0 3.363315 0.083216 -0.511668 11 1 0 3.341242 0.057569 1.975814 12 1 0 1.172942 0.013000 3.165928 13 1 0 -0.936370 -0.008133 1.895709 14 35 0 -1.616197 -0.005189 -0.923918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385296 0.000000 3 C 2.399540 1.382825 0.000000 4 C 2.785449 2.404564 1.384705 0.000000 5 C 2.415901 2.771835 2.389882 1.380204 0.000000 6 C 1.385645 2.381165 2.741627 2.383347 1.380913 7 N 2.497312 3.748809 4.210870 3.701796 2.424356 8 O 3.386341 4.546727 4.850982 4.153574 2.826109 9 O 2.848506 4.187748 4.886983 4.581366 3.407900 10 H 3.379336 3.850194 3.381539 2.154753 1.079034 11 H 3.864248 3.383184 2.144274 1.078800 2.133525 12 H 3.372406 2.129971 1.079665 2.140710 3.369999 13 H 2.129230 1.078778 2.145320 3.385136 3.850456 14 Br 1.880507 2.821399 4.122687 4.664888 4.168633 6 7 8 9 10 6 C 0.000000 7 N 1.470700 0.000000 8 O 2.270887 1.202484 0.000000 9 O 2.279150 1.199552 2.132150 0.000000 10 H 2.122473 2.581623 2.640144 3.638725 0.000000 11 H 3.362484 4.556924 4.864878 5.490274 2.487712 12 H 3.821260 5.290445 5.908729 5.945482 4.281049 13 H 3.357631 4.621753 5.449461 4.897526 4.928601 14 Br 2.876480 3.198127 4.069100 2.925344 4.997329 11 12 13 14 11 H 0.000000 12 H 2.473840 0.000000 13 H 4.278867 2.462336 0.000000 14 Br 5.743569 4.950401 2.900426 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.097758 -0.618081 0.018671 2 6 0 -0.782527 -1.822024 -0.006977 3 6 0 -2.164850 -1.836624 0.027252 4 6 0 -2.882628 -0.653030 0.063432 5 6 0 -2.210597 0.552513 0.065533 6 6 0 -0.829698 0.557680 0.061837 7 7 0 -0.179987 1.876134 0.111961 8 8 0 -0.505486 2.656105 -0.743412 9 8 0 0.800819 1.970783 0.796057 10 1 0 -2.733217 1.496523 0.070804 11 1 0 -3.961166 -0.666972 0.082713 12 1 0 -2.682785 -2.783895 0.017411 13 1 0 -0.221893 -2.742378 -0.055963 14 35 0 1.780133 -0.643826 -0.077096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2943993 0.9285742 0.5646028 Standard basis: CC-pVTZ (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 369 symmetry adapted basis functions of A symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 761.4790013922 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 369 RedAO= T EigKep= 3.06D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 Initial guess from the checkpoint file: "/scratch/webmo-5066/567394/Gau-17714.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.002488 -0.002825 0.022081 Ang= -2.57 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) = -3010.35696628 A.U. after 17 cycles NFock= 17 Conv=0.76D-08 -V/T= 2.0017 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 -0.002322181 -0.001409744 -0.004328930 2 6 -0.000762984 0.000714288 0.000828660 3 6 -0.000128137 -0.000196662 0.002296610 4 6 0.002561809 0.000885121 0.001124378 5 6 0.000322899 0.000119069 0.000626207 6 6 0.011382514 -0.009408400 0.002298895 7 7 -0.038554737 0.028952583 0.008659581 8 8 0.024573838 0.002251896 -0.006466268 9 8 0.005040581 -0.022636491 -0.008845665 10 1 0.001127627 -0.000132821 -0.000624146 11 1 0.000842903 0.000044698 0.000719869 12 1 -0.000022724 -0.000077828 0.001038158 13 1 -0.000825170 0.000089000 0.000409860 14 35 -0.003236237 0.000805291 0.002262789 ------------------------------------------------------------------- Cartesian Forces: Max 0.038554737 RMS 0.009701909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020229678 RMS 0.006141113 Search for a local minimum. Step number 3 out of a maximum of 73 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= 5.82D-03 DEPred=-9.40D-04 R=-6.19D+00 Trust test=-6.19D+00 RLast= 3.73D-01 DXMaxT set to 2.48D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88284. Iteration 1 RMS(Cart)= 0.04022185 RMS(Int)= 0.00606269 Iteration 2 RMS(Cart)= 0.00696866 RMS(Int)= 0.00041250 Iteration 3 RMS(Cart)= 0.00008464 RMS(Int)= 0.00040479 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00040479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61783 0.00387 0.00215 0.00000 0.00215 2.61998 R2 2.61849 0.00581 0.00078 0.00000 0.00078 2.61927 R3 3.55364 0.00173 -0.00250 0.00000 -0.00250 3.55115 R4 2.61316 0.00264 0.00353 0.00000 0.00353 2.61669 R5 2.03859 0.00092 0.00221 0.00000 0.00221 2.04081 R6 2.61671 0.00181 0.00400 0.00000 0.00400 2.62071 R7 2.04027 0.00104 0.00180 0.00000 0.00180 2.04207 R8 2.60821 0.00253 0.00331 0.00000 0.00331 2.61152 R9 2.03864 0.00109 0.00217 0.00000 0.00217 2.04080 R10 2.60955 0.00407 0.00317 0.00000 0.00317 2.61272 R11 2.03908 0.00128 0.00245 0.00000 0.00245 2.04153 R12 2.77922 0.00580 -0.01259 0.00000 -0.01259 2.76663 R13 2.27237 0.01729 0.01811 0.00000 0.01811 2.29048 R14 2.26683 0.01460 0.01927 0.00000 0.01927 2.28609 A1 2.06793 -0.00188 0.00004 0.00000 0.00004 2.06798 A2 2.07234 -0.00540 0.00499 0.00000 0.00499 2.07733 A3 2.14206 0.00724 -0.00499 0.00000 -0.00499 2.13707 A4 2.09769 0.00227 0.00043 0.00000 0.00043 2.09812 A5 2.07763 -0.00117 0.00028 0.00000 0.00028 2.07790 A6 2.10787 -0.00110 -0.00070 0.00000 -0.00070 2.10716 A7 2.10574 -0.00033 -0.00106 0.00000 -0.00106 2.10469 A8 2.08126 0.00017 0.00008 0.00000 0.00008 2.08134 A9 2.09615 0.00016 0.00098 0.00000 0.00098 2.09713 A10 2.08776 -0.00074 0.00061 0.00000 0.00061 2.08837 A11 2.10326 0.00018 0.00028 0.00000 0.00028 2.10354 A12 2.09214 0.00056 -0.00089 0.00000 -0.00089 2.09125 A13 2.08308 0.00225 -0.00124 0.00000 -0.00124 2.08183 A14 2.12743 -0.00116 -0.00078 0.00000 -0.00078 2.12665 A15 2.07268 -0.00108 0.00202 0.00000 0.00202 2.07470 A16 2.12367 -0.00156 0.00129 0.00000 0.00129 2.12496 A17 2.12751 0.00489 -0.00621 0.00000 -0.00621 2.12130 A18 2.03200 -0.00332 0.00493 0.00000 0.00493 2.03693 A19 2.02379 0.00174 0.01471 0.00000 0.01656 2.04035 A20 2.03911 0.00846 0.01179 0.00000 0.01364 2.05275 A21 2.18440 0.00044 0.00358 0.00000 0.00543 2.18983 D1 -0.01402 -0.00016 0.00070 0.00000 0.00070 -0.01332 D2 3.12532 -0.00025 0.00064 0.00000 0.00064 3.12595 D3 -3.11272 0.00060 -0.00029 0.00000 -0.00029 -3.11301 D4 0.02662 0.00051 -0.00035 0.00000 -0.00035 0.02626 D5 -0.01192 0.00013 0.00080 0.00000 0.00080 -0.01112 D6 3.12499 0.00077 0.00323 0.00000 0.00323 3.12822 D7 3.08496 -0.00100 0.00209 0.00000 0.00209 3.08705 D8 -0.06131 -0.00036 0.00452 0.00000 0.00452 -0.05679 D9 0.02013 0.00020 -0.00062 0.00000 -0.00062 0.01951 D10 -3.13007 0.00004 -0.00060 0.00000 -0.00060 -3.13067 D11 -3.11917 0.00029 -0.00056 0.00000 -0.00056 -3.11973 D12 0.01381 0.00013 -0.00054 0.00000 -0.00054 0.01327 D13 -0.00018 -0.00016 -0.00099 0.00000 -0.00099 -0.00117 D14 3.13365 -0.00012 0.00006 0.00000 0.00006 3.13371 D15 -3.13310 0.00000 -0.00100 0.00000 -0.00100 -3.13410 D16 0.00074 0.00004 0.00004 0.00000 0.00004 0.00078 D17 -0.02527 0.00008 0.00250 0.00000 0.00250 -0.02277 D18 3.11720 -0.00006 0.00318 0.00000 0.00318 3.12039 D19 3.12403 0.00005 0.00146 0.00000 0.00146 3.12549 D20 -0.01668 -0.00010 0.00214 0.00000 0.00214 -0.01454 D21 0.03171 -0.00008 -0.00243 0.00000 -0.00243 0.02928 D22 -3.10544 -0.00071 -0.00472 0.00000 -0.00472 -3.11016 D23 -3.11074 0.00006 -0.00309 0.00000 -0.00309 -3.11383 D24 0.03529 -0.00057 -0.00538 0.00000 -0.00538 0.02991 D25 2.18503 0.01879 0.07181 0.00000 0.07183 2.25685 D26 -0.68707 -0.02023 -0.22021 0.00000 -0.22024 -0.90731 D27 -0.96101 0.01941 0.07411 0.00000 0.07413 -0.88688 D28 2.45007 -0.01961 -0.21791 0.00000 -0.21793 2.23214 Item Value Threshold Converged? Maximum Force 0.020230 0.000450 NO RMS Force 0.006141 0.000300 NO Maximum Displacement 0.218285 0.001800 NO RMS Displacement 0.044685 0.001200 NO Predicted change in Energy=-2.917248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006580 -0.005995 0.004897 2 6 0 0.005252 -0.005284 1.391332 3 6 0 1.201166 0.000659 2.089280 4 6 0 2.412198 0.029253 1.414106 5 6 0 2.424355 0.050593 0.032368 6 6 0 1.225265 0.015581 -0.655028 7 7 0 1.305032 -0.000442 -2.116803 8 8 0 1.998061 0.846685 -2.637571 9 8 0 0.697148 -0.867290 -2.702074 10 1 0 3.346414 0.092550 -0.529021 11 1 0 3.344169 0.041197 1.959609 12 1 0 1.182081 -0.009165 3.169684 13 1 0 -0.939288 -0.007235 1.914905 14 35 0 -1.635291 0.032828 -0.908389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386436 0.000000 3 C 2.402443 1.384694 0.000000 4 C 2.788209 2.407302 1.386822 0.000000 5 C 2.418593 2.775241 2.393652 1.381956 0.000000 6 C 1.386059 2.382532 2.744454 2.385437 1.382590 7 N 2.487493 3.741185 4.207365 3.700543 2.423721 8 O 3.416971 4.574844 4.867640 4.154009 2.818522 9 O 2.923423 4.240017 4.895349 4.548419 3.361982 10 H 3.383677 3.854957 3.386153 2.156967 1.080329 11 H 3.868155 3.387250 2.147304 1.079947 2.135510 12 H 3.376047 2.132481 1.080617 2.143996 3.374843 13 H 2.131385 1.079948 2.147560 3.388892 3.855046 14 Br 1.879186 2.825164 4.127050 4.666494 4.167261 6 7 8 9 10 6 C 0.000000 7 N 1.464038 0.000000 8 O 2.284387 1.212069 0.000000 9 O 2.291018 1.209748 2.152729 0.000000 10 H 2.126281 2.587844 2.613954 3.558379 0.000000 11 H 3.365521 4.558174 4.857456 5.437219 2.489161 12 H 3.825036 5.287924 5.926425 5.953913 4.286619 13 H 3.360114 4.614292 5.484727 4.973340 4.934569 14 Br 2.871807 3.179131 4.105323 3.076977 4.996486 11 12 13 14 11 H 0.000000 12 H 2.478193 0.000000 13 H 4.283964 2.464686 0.000000 14 Br 5.746347 4.956816 2.908095 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.064535 -0.631648 0.014130 2 6 0 -0.713937 -1.856589 0.013293 3 6 0 -2.097074 -1.912015 0.048476 4 6 0 -2.849936 -0.747411 0.061622 5 6 0 -2.212965 0.478818 0.040793 6 6 0 -0.831094 0.522965 0.034552 7 7 0 -0.215102 1.850974 0.053396 8 8 0 -0.608106 2.649570 -0.769346 9 8 0 0.622338 2.068703 0.898840 10 1 0 -2.764588 1.407644 0.030630 11 1 0 -3.928779 -0.791894 0.081730 12 1 0 -2.586886 -2.875205 0.057574 13 1 0 -0.125944 -2.761916 -0.017298 14 35 0 1.811866 -0.594467 -0.081130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659537 0.9238806 0.5614756 Standard basis: CC-pVTZ (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 369 symmetry adapted basis functions of A symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 757.9093626599 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 369 RedAO= T EigKep= 3.04D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567394/Gau-17714.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000321 -0.000398 0.003302 Ang= -0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.002168 0.002431 -0.018782 Ang= 2.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.36288385 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0018 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 0.000056403 -0.000855194 -0.000835330 2 6 -0.000820061 0.000040982 0.000860195 3 6 0.000001952 0.000022041 0.000765037 4 6 0.000937733 0.000049598 0.000711212 5 6 0.000605291 0.000535028 -0.000355934 6 6 0.000049860 0.000082522 0.002478085 7 7 -0.000556603 -0.000403518 -0.009929354 8 8 0.000048179 -0.001603583 0.002782760 9 8 0.001165291 0.001844822 0.002985767 10 1 0.000092905 0.000120080 -0.000199436 11 1 0.000162692 -0.000030197 0.000233490 12 1 0.000048526 0.000001892 0.000337960 13 1 -0.000160019 0.000032740 0.000099423 14 35 -0.001632148 0.000162787 0.000066123 ------------------------------------------------------------------- Cartesian Forces: Max 0.009929354 RMS 0.001811342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004191888 RMS 0.001067275 Search for a local minimum. Step number 4 out of a maximum of 73 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 --- 0.00772 0.01798 0.02153 0.02159 0.02161 Eigenvalues --- 0.02168 0.02171 0.02175 0.02193 0.02201 Eigenvalues --- 0.11707 0.15987 0.15999 0.16001 0.16003 Eigenvalues --- 0.18881 0.21984 0.22570 0.23599 0.24503 Eigenvalues --- 0.24994 0.25051 0.25527 0.35020 0.35414 Eigenvalues --- 0.35437 0.35473 0.35654 0.42369 0.42465 Eigenvalues --- 0.46512 0.46613 0.46980 0.48699 0.80392 Eigenvalues --- 0.88891 RFO step: Lambda=-4.82766721D-04 EMin= 7.71572142D-03 Quartic linear search produced a step of 0.01836. Iteration 1 RMS(Cart)= 0.03114941 RMS(Int)= 0.00112629 Iteration 2 RMS(Cart)= 0.00117367 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61998 0.00171 -0.00001 0.00385 0.00385 2.62383 R2 2.61927 0.00200 0.00000 0.00481 0.00481 2.62408 R3 3.55115 0.00140 0.00001 0.00913 0.00913 3.56028 R4 2.61669 0.00107 -0.00001 0.00184 0.00183 2.61852 R5 2.04081 0.00019 -0.00001 0.00013 0.00013 2.04093 R6 2.62071 0.00082 -0.00001 0.00111 0.00110 2.62181 R7 2.04207 0.00034 0.00000 0.00071 0.00071 2.04278 R8 2.61152 0.00129 -0.00001 0.00242 0.00241 2.61392 R9 2.04080 0.00026 -0.00001 0.00037 0.00036 2.04117 R10 2.61272 0.00130 -0.00001 0.00251 0.00250 2.61522 R11 2.04153 0.00019 -0.00001 0.00006 0.00006 2.04158 R12 2.76663 0.00419 0.00003 0.01582 0.01585 2.78248 R13 2.29048 -0.00228 -0.00004 -0.00708 -0.00712 2.28336 R14 2.28609 -0.00336 -0.00005 -0.00864 -0.00869 2.27740 A1 2.06798 -0.00034 0.00000 -0.00129 -0.00129 2.06669 A2 2.07733 -0.00135 -0.00001 -0.00721 -0.00723 2.07010 A3 2.13707 0.00168 0.00001 0.00824 0.00825 2.14532 A4 2.09812 0.00037 0.00000 0.00173 0.00173 2.09985 A5 2.07790 -0.00017 0.00000 -0.00085 -0.00085 2.07706 A6 2.10716 -0.00020 0.00000 -0.00089 -0.00089 2.10628 A7 2.10469 0.00000 0.00000 -0.00013 -0.00013 2.10456 A8 2.08134 0.00006 0.00000 0.00060 0.00060 2.08194 A9 2.09713 -0.00006 0.00000 -0.00048 -0.00048 2.09665 A10 2.08837 -0.00012 0.00000 -0.00114 -0.00114 2.08723 A11 2.10354 -0.00006 0.00000 -0.00040 -0.00040 2.10314 A12 2.09125 0.00018 0.00000 0.00153 0.00153 2.09279 A13 2.08183 0.00054 0.00000 0.00283 0.00283 2.08467 A14 2.12665 -0.00014 0.00000 -0.00019 -0.00019 2.12647 A15 2.07470 -0.00040 0.00000 -0.00264 -0.00265 2.07205 A16 2.12496 -0.00045 0.00000 -0.00208 -0.00208 2.12287 A17 2.12130 0.00155 0.00002 0.00823 0.00824 2.12954 A18 2.03693 -0.00111 -0.00001 -0.00615 -0.00616 2.03077 A19 2.04035 -0.00178 0.00000 -0.00919 -0.00921 2.03114 A20 2.05275 -0.00090 0.00001 -0.00491 -0.00492 2.04783 A21 2.18983 0.00266 0.00003 0.01386 0.01387 2.20370 D1 -0.01332 -0.00003 0.00000 -0.00166 -0.00166 -0.01498 D2 3.12595 -0.00004 0.00000 -0.00247 -0.00246 3.12349 D3 -3.11301 0.00007 0.00000 0.00484 0.00481 -3.10820 D4 0.02626 0.00006 0.00000 0.00403 0.00400 0.03027 D5 -0.01112 0.00000 0.00000 -0.00026 -0.00025 -0.01137 D6 3.12822 0.00002 -0.00001 -0.00089 -0.00090 3.12733 D7 3.08705 -0.00017 -0.00001 -0.00739 -0.00742 3.07963 D8 -0.05679 -0.00016 -0.00001 -0.00803 -0.00806 -0.06485 D9 0.01951 0.00003 0.00000 0.00177 0.00177 0.02128 D10 -3.13067 0.00001 0.00000 0.00084 0.00084 -3.12983 D11 -3.11973 0.00004 0.00000 0.00259 0.00258 -3.11714 D12 0.01327 0.00003 0.00000 0.00166 0.00166 0.01493 D13 -0.00117 0.00000 0.00000 0.00010 0.00011 -0.00107 D14 3.13371 -0.00001 0.00000 -0.00034 -0.00034 3.13337 D15 -3.13410 0.00001 0.00000 0.00103 0.00103 -3.13306 D16 0.00078 0.00001 0.00000 0.00059 0.00059 0.00137 D17 -0.02277 -0.00003 -0.00001 -0.00205 -0.00205 -0.02482 D18 3.12039 -0.00006 -0.00001 -0.00325 -0.00327 3.11712 D19 3.12549 -0.00002 0.00000 -0.00160 -0.00160 3.12389 D20 -0.01454 -0.00005 -0.00001 -0.00281 -0.00282 -0.01735 D21 0.02928 0.00002 0.00001 0.00213 0.00213 0.03142 D22 -3.11016 0.00001 0.00001 0.00273 0.00273 -3.10744 D23 -3.11383 0.00005 0.00001 0.00331 0.00331 -3.11051 D24 0.02991 0.00004 0.00001 0.00390 0.00390 0.03382 D25 2.25685 0.00120 -0.00017 0.09239 0.09221 2.34906 D26 -0.90731 -0.00001 0.00054 0.08203 0.08257 -0.82474 D27 -0.88688 0.00121 -0.00018 0.09178 0.09160 -0.79528 D28 2.23214 0.00001 0.00053 0.08143 0.08196 2.31410 Item Value Threshold Converged? Maximum Force 0.004192 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.149476 0.001800 NO RMS Displacement 0.031145 0.001200 NO Predicted change in Energy=-2.488768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001525 -0.015243 0.004941 2 6 0 0.004189 -0.013882 1.393411 3 6 0 1.201679 -0.000162 2.090470 4 6 0 2.412110 0.037794 1.413489 5 6 0 2.420760 0.060811 0.030478 6 6 0 1.221185 0.015713 -0.658147 7 7 0 1.311343 -0.001136 -2.127712 8 8 0 2.077160 0.788550 -2.627626 9 8 0 0.646005 -0.817507 -2.713587 10 1 0 3.341125 0.112940 -0.532893 11 1 0 3.344620 0.056102 1.958278 12 1 0 1.184548 -0.010399 3.171277 13 1 0 -0.939319 -0.020715 1.918938 14 35 0 -1.653791 0.021070 -0.894020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388473 0.000000 3 C 2.406247 1.385663 0.000000 4 C 2.792443 2.408560 1.387403 0.000000 5 C 2.420565 2.775425 2.394460 1.383229 0.000000 6 C 1.388602 2.385550 2.748732 2.389658 1.383914 7 N 2.502805 3.755945 4.219607 3.708545 2.427433 8 O 3.447427 4.594545 4.863020 4.123886 2.777262 9 O 2.906782 4.233813 4.904670 4.569839 3.383946 10 H 3.385059 3.855111 3.387043 2.158036 1.080360 11 H 3.872582 3.388577 2.147751 1.080140 2.137744 12 H 3.380125 2.134026 1.080991 2.144539 3.376078 13 H 2.132745 1.080015 2.147957 3.389835 3.855264 14 Br 1.884018 2.825325 4.130538 4.675086 4.178306 6 7 8 9 10 6 C 0.000000 7 N 1.472424 0.000000 8 O 2.282283 1.208302 0.000000 9 O 2.291271 1.205149 2.152907 0.000000 10 H 2.125862 2.583888 2.538102 3.589545 0.000000 11 H 3.369908 4.564296 4.813880 5.465531 2.491822 12 H 3.829688 5.300513 5.921347 5.964317 4.287996 13 H 3.363105 4.630469 5.515913 4.960688 4.934729 14 Br 2.884641 3.211621 4.185022 3.050098 5.008797 11 12 13 14 11 H 0.000000 12 H 2.478245 0.000000 13 H 4.284808 2.465618 0.000000 14 Br 5.755079 4.958205 2.902576 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.038293 -0.630225 0.018473 2 6 0 -0.645373 -1.878948 0.019302 3 6 0 -2.026546 -1.985090 0.053311 4 6 0 -2.821874 -0.848307 0.061546 5 6 0 -2.228218 0.400806 0.036808 6 6 0 -0.847721 0.497959 0.034083 7 7 0 -0.288265 1.859837 0.052228 8 8 0 -0.787638 2.655475 -0.707760 9 8 0 0.594510 2.084940 0.841165 10 1 0 -2.812613 1.309304 0.019745 11 1 0 -3.898553 -0.932621 0.080416 12 1 0 -2.481430 -2.965649 0.064496 13 1 0 -0.025300 -2.762742 -0.009856 14 35 0 1.840826 -0.540790 -0.083679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658989 0.9183977 0.5557150 Standard basis: CC-pVTZ (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 369 symmetry adapted basis functions of A symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 756.6695030648 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 369 RedAO= T EigKep= 3.10D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 Initial guess from the checkpoint file: "/scratch/webmo-5066/567394/Gau-17714.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.000856 -0.002901 -0.018184 Ang= -2.11 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) = -3010.36319966 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0018 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 0.000330994 -0.000403070 -0.000822535 2 6 0.000019128 -0.000004251 -0.000209563 3 6 -0.000210639 -0.000006659 0.000076099 4 6 0.000200733 0.000089758 -0.000270271 5 6 -0.000169587 0.000285777 0.000373022 6 6 -0.000673816 0.000320768 0.001465778 7 7 -0.000387650 -0.000409960 0.003515075 8 8 0.001998060 0.001201357 -0.002446083 9 8 -0.001128550 -0.000983212 -0.002506916 10 1 -0.000037047 -0.000035099 -0.000127750 11 1 0.000106302 0.000000556 0.000052796 12 1 -0.000095560 -0.000012174 0.000095679 13 1 -0.000123547 0.000006545 0.000038251 14 35 0.000171178 -0.000050336 0.000766419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515075 RMS 0.000943963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003066012 RMS 0.000681735 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.16D-04 DEPred=-2.49D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 4.1787D-01 5.3454D-01 Trust test= 1.27D+00 RLast= 1.78D-01 DXMaxT set to 4.18D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00425 0.01798 0.02153 0.02159 0.02162 Eigenvalues --- 0.02171 0.02175 0.02176 0.02195 0.02204 Eigenvalues --- 0.10865 0.15970 0.16000 0.16002 0.16007 Eigenvalues --- 0.19153 0.21983 0.22509 0.23401 0.24527 Eigenvalues --- 0.24986 0.25181 0.30208 0.34509 0.35413 Eigenvalues --- 0.35443 0.35474 0.35576 0.42420 0.42616 Eigenvalues --- 0.46506 0.46626 0.47011 0.49574 0.88717 Eigenvalues --- 1.07815 RFO step: Lambda=-1.58002474D-04 EMin= 4.25410274D-03 Quartic linear search produced a step of 0.22118. Iteration 1 RMS(Cart)= 0.03004256 RMS(Int)= 0.00105054 Iteration 2 RMS(Cart)= 0.00111133 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62383 -0.00009 0.00085 -0.00022 0.00063 2.62447 R2 2.62408 -0.00024 0.00106 -0.00037 0.00070 2.62478 R3 3.56028 -0.00052 0.00202 -0.00226 -0.00024 3.56004 R4 2.61852 -0.00012 0.00040 -0.00060 -0.00020 2.61833 R5 2.04093 0.00013 0.00003 0.00014 0.00017 2.04110 R6 2.62181 0.00014 0.00024 -0.00004 0.00021 2.62202 R7 2.04278 0.00010 0.00016 0.00015 0.00030 2.04308 R8 2.61392 -0.00013 0.00053 -0.00056 -0.00002 2.61390 R9 2.04117 0.00012 0.00008 0.00015 0.00023 2.04140 R10 2.61522 0.00006 0.00055 -0.00007 0.00048 2.61570 R11 2.04158 0.00003 0.00001 -0.00019 -0.00018 2.04141 R12 2.78248 0.00147 0.00351 0.00752 0.01103 2.79350 R13 2.28336 0.00307 -0.00157 0.00120 -0.00037 2.28299 R14 2.27740 0.00251 -0.00192 0.00014 -0.00178 2.27562 A1 2.06669 0.00002 -0.00029 -0.00014 -0.00043 2.06626 A2 2.07010 -0.00107 -0.00160 -0.00621 -0.00781 2.06229 A3 2.14532 0.00105 0.00182 0.00638 0.00820 2.15352 A4 2.09985 0.00021 0.00038 0.00119 0.00157 2.10142 A5 2.07706 -0.00013 -0.00019 -0.00083 -0.00102 2.07604 A6 2.10628 -0.00008 -0.00020 -0.00036 -0.00055 2.10572 A7 2.10456 -0.00015 -0.00003 -0.00060 -0.00062 2.10393 A8 2.08194 -0.00002 0.00013 -0.00028 -0.00014 2.08180 A9 2.09665 0.00017 -0.00011 0.00088 0.00077 2.09742 A10 2.08723 -0.00016 -0.00025 -0.00093 -0.00118 2.08605 A11 2.10314 0.00009 -0.00009 0.00041 0.00032 2.10347 A12 2.09279 0.00007 0.00034 0.00053 0.00087 2.09366 A13 2.08467 0.00029 0.00063 0.00195 0.00258 2.08725 A14 2.12647 -0.00001 -0.00004 0.00029 0.00024 2.12671 A15 2.07205 -0.00028 -0.00059 -0.00224 -0.00283 2.06922 A16 2.12287 -0.00021 -0.00046 -0.00144 -0.00190 2.12097 A17 2.12954 0.00074 0.00182 0.00496 0.00678 2.13632 A18 2.03077 -0.00053 -0.00136 -0.00354 -0.00490 2.02587 A19 2.03114 0.00091 -0.00204 0.00300 0.00096 2.03210 A20 2.04783 0.00121 -0.00109 0.00515 0.00406 2.05189 A21 2.20370 -0.00212 0.00307 -0.00798 -0.00492 2.19878 D1 -0.01498 0.00000 -0.00037 -0.00028 -0.00065 -0.01563 D2 3.12349 0.00001 -0.00054 -0.00003 -0.00058 3.12291 D3 -3.10820 -0.00005 0.00106 -0.00114 -0.00009 -3.10830 D4 0.03027 -0.00004 0.00089 -0.00090 -0.00002 0.03024 D5 -0.01137 0.00002 -0.00006 0.00131 0.00125 -0.01012 D6 3.12733 -0.00003 -0.00020 -0.00264 -0.00285 3.12448 D7 3.07963 0.00002 -0.00164 0.00183 0.00018 3.07981 D8 -0.06485 -0.00004 -0.00178 -0.00212 -0.00392 -0.06877 D9 0.02128 -0.00001 0.00039 -0.00019 0.00020 0.02147 D10 -3.12983 0.00001 0.00019 0.00065 0.00084 -3.12900 D11 -3.11714 -0.00002 0.00057 -0.00044 0.00013 -3.11702 D12 0.01493 0.00000 0.00037 0.00040 0.00077 0.01570 D13 -0.00107 -0.00001 0.00002 -0.00033 -0.00030 -0.00137 D14 3.13337 0.00002 -0.00007 0.00116 0.00109 3.13446 D15 -3.13306 -0.00003 0.00023 -0.00117 -0.00095 -3.13401 D16 0.00137 0.00000 0.00013 0.00032 0.00045 0.00182 D17 -0.02482 0.00003 -0.00045 0.00130 0.00084 -0.02398 D18 3.11712 0.00003 -0.00072 0.00137 0.00065 3.11777 D19 3.12389 0.00000 -0.00035 -0.00019 -0.00054 3.12335 D20 -0.01735 0.00000 -0.00062 -0.00011 -0.00074 -0.01809 D21 0.03142 -0.00004 0.00047 -0.00182 -0.00135 0.03007 D22 -3.10744 0.00001 0.00060 0.00191 0.00249 -3.10495 D23 -3.11051 -0.00004 0.00073 -0.00189 -0.00116 -3.11167 D24 0.03382 0.00001 0.00086 0.00183 0.00268 0.03650 D25 2.34906 0.00052 0.02039 0.06448 0.08488 2.43394 D26 -0.82474 0.00042 0.01826 0.06959 0.08785 -0.73689 D27 -0.79528 0.00047 0.02026 0.06073 0.08099 -0.71429 D28 2.31410 0.00037 0.01813 0.06584 0.08396 2.39806 Item Value Threshold Converged? Maximum Force 0.003066 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.127016 0.001800 NO RMS Displacement 0.030063 0.001200 NO Predicted change in Energy=-1.187111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000467 -0.022288 0.005822 2 6 0 0.004267 -0.020924 1.394621 3 6 0 1.201500 0.000559 2.091718 4 6 0 2.411374 0.046653 1.414025 5 6 0 2.417483 0.069577 0.031012 6 6 0 1.218553 0.017415 -0.658749 7 7 0 1.317750 -0.001960 -2.133549 8 8 0 2.144374 0.728219 -2.626549 9 8 0 0.596595 -0.759265 -2.730658 10 1 0 3.336314 0.127287 -0.534135 11 1 0 3.344354 0.070025 1.958051 12 1 0 1.184217 -0.010626 3.172673 13 1 0 -0.939003 -0.033973 1.920643 14 35 0 -1.664172 0.003236 -0.877630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388808 0.000000 3 C 2.407531 1.385558 0.000000 4 C 2.793702 2.408134 1.387512 0.000000 5 C 2.419826 2.773307 2.393718 1.383216 0.000000 6 C 1.388971 2.385852 2.750571 2.391667 1.384169 7 N 2.512970 3.764782 4.226866 3.712635 2.428961 8 O 3.477497 4.616393 4.866266 4.106344 2.751550 9 O 2.896195 4.232486 4.919203 4.595795 3.410196 10 H 3.383495 3.852870 3.386532 2.158088 1.080265 11 H 3.873958 3.388496 2.148143 1.080260 2.138357 12 H 3.381206 2.133976 1.081151 2.145236 3.376005 13 H 2.132492 1.080105 2.147606 3.389423 3.853235 14 Br 1.883893 2.819113 4.126634 4.675858 4.182097 6 7 8 9 10 6 C 0.000000 7 N 1.478259 0.000000 8 O 2.287930 1.208105 0.000000 9 O 2.298450 1.204208 2.149202 0.000000 10 H 2.124268 2.578648 2.481942 3.621705 0.000000 11 H 3.371860 4.566563 4.784530 5.497445 2.492857 12 H 3.831678 5.307909 5.924421 5.979555 4.288470 13 H 3.363176 4.640089 5.546630 4.951638 4.932573 14 Br 2.891057 3.235617 4.253156 3.020958 5.013805 11 12 13 14 11 H 0.000000 12 H 2.479517 0.000000 13 H 4.284783 2.464992 0.000000 14 Br 5.755943 4.951612 2.890949 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.018802 -0.627749 0.018932 2 6 0 -0.591462 -1.892992 0.021711 3 6 0 -1.968879 -2.039162 0.055300 4 6 0 -2.796288 -0.925361 0.060970 5 6 0 -2.236890 0.339414 0.034423 6 6 0 -0.859651 0.477719 0.031429 7 7 0 -0.345785 1.863651 0.051007 8 8 0 -0.927900 2.662859 -0.643200 9 8 0 0.587391 2.101810 0.773903 10 1 0 -2.845550 1.231694 0.015905 11 1 0 -3.870282 -1.039888 0.080523 12 1 0 -2.394980 -3.032713 0.068768 13 1 0 0.053625 -2.758870 -0.005581 14 35 0 1.858103 -0.501553 -0.082825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2655585 0.9167161 0.5512241 Standard basis: CC-pVTZ (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 369 symmetry adapted basis functions of A symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 756.1109317091 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 369 RedAO= T EigKep= 3.13D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 Initial guess from the checkpoint file: "/scratch/webmo-5066/567394/Gau-17714.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.000591 -0.002472 -0.013498 Ang= -1.57 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) = -3010.36331617 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0018 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 -0.000100786 -0.000239669 -0.000903698 2 6 0.000338153 -0.000003817 0.000074257 3 6 -0.000110242 -0.000026773 0.000016764 4 6 0.000052408 0.000065782 -0.000390377 5 6 0.000178184 0.000225611 0.000541285 6 6 -0.000182898 0.000010763 -0.000836310 7 7 -0.000939018 0.000348503 0.005330566 8 8 0.002630198 0.001839708 -0.002015414 9 8 -0.001762357 -0.002095166 -0.002233584 10 1 -0.000010805 -0.000122780 -0.000003208 11 1 0.000038815 0.000035786 -0.000043752 12 1 -0.000073719 0.000010249 -0.000009149 13 1 -0.000037075 0.000006764 -0.000016623 14 35 -0.000020858 -0.000054961 0.000489242 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330566 RMS 0.001183442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003744798 RMS 0.000697544 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.17D-04 DEPred=-1.19D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 7.0278D-01 5.1062D-01 Trust test= 9.81D-01 RLast= 1.70D-01 DXMaxT set to 5.11D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00437 0.01796 0.02154 0.02159 0.02162 Eigenvalues --- 0.02171 0.02175 0.02177 0.02195 0.02214 Eigenvalues --- 0.10901 0.15969 0.16000 0.16002 0.16014 Eigenvalues --- 0.19207 0.21976 0.22233 0.23105 0.24566 Eigenvalues --- 0.25037 0.25196 0.30140 0.35401 0.35422 Eigenvalues --- 0.35465 0.35483 0.37944 0.42424 0.42666 Eigenvalues --- 0.46515 0.46628 0.47088 0.51344 0.88699 Eigenvalues --- 0.96700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.43532904D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26025 -0.26025 Iteration 1 RMS(Cart)= 0.01178113 RMS(Int)= 0.00015975 Iteration 2 RMS(Cart)= 0.00016756 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62447 0.00006 0.00016 0.00050 0.00066 2.62513 R2 2.62478 -0.00012 0.00018 0.00013 0.00031 2.62509 R3 3.56004 -0.00021 -0.00006 -0.00008 -0.00014 3.55990 R4 2.61833 -0.00019 -0.00005 -0.00019 -0.00024 2.61808 R5 2.04110 0.00003 0.00004 0.00007 0.00012 2.04122 R6 2.62202 -0.00002 0.00005 0.00006 0.00011 2.62213 R7 2.04308 -0.00001 0.00008 0.00001 0.00009 2.04317 R8 2.61390 -0.00043 -0.00001 -0.00068 -0.00069 2.61321 R9 2.04140 0.00001 0.00006 0.00004 0.00010 2.04149 R10 2.61570 0.00030 0.00013 0.00095 0.00107 2.61677 R11 2.04141 -0.00002 -0.00005 -0.00002 -0.00007 2.04134 R12 2.79350 -0.00108 0.00287 -0.00355 -0.00068 2.79283 R13 2.28299 0.00374 -0.00010 0.00385 0.00376 2.28674 R14 2.27562 0.00347 -0.00046 0.00357 0.00311 2.27873 A1 2.06626 -0.00030 -0.00011 -0.00131 -0.00142 2.06484 A2 2.06229 -0.00061 -0.00203 -0.00194 -0.00397 2.05832 A3 2.15352 0.00091 0.00213 0.00319 0.00532 2.15884 A4 2.10142 0.00027 0.00041 0.00116 0.00157 2.10299 A5 2.07604 -0.00018 -0.00027 -0.00085 -0.00112 2.07492 A6 2.10572 -0.00009 -0.00014 -0.00031 -0.00045 2.10527 A7 2.10393 -0.00005 -0.00016 -0.00023 -0.00039 2.10354 A8 2.08180 -0.00007 -0.00004 -0.00037 -0.00040 2.08140 A9 2.09742 0.00011 0.00020 0.00059 0.00079 2.09821 A10 2.08605 -0.00007 -0.00031 -0.00030 -0.00061 2.08543 A11 2.10347 0.00008 0.00008 0.00041 0.00049 2.10396 A12 2.09366 -0.00001 0.00023 -0.00010 0.00012 2.09378 A13 2.08725 0.00013 0.00067 0.00044 0.00111 2.08836 A14 2.12671 -0.00007 0.00006 -0.00036 -0.00030 2.12641 A15 2.06922 -0.00006 -0.00074 -0.00008 -0.00081 2.06841 A16 2.12097 0.00001 -0.00049 0.00025 -0.00024 2.12073 A17 2.13632 0.00025 0.00177 0.00060 0.00236 2.13869 A18 2.02587 -0.00026 -0.00128 -0.00086 -0.00214 2.02373 A19 2.03210 0.00037 0.00025 0.00035 0.00060 2.03270 A20 2.05189 0.00050 0.00106 0.00052 0.00158 2.05347 A21 2.19878 -0.00088 -0.00128 -0.00098 -0.00227 2.19651 D1 -0.01563 -0.00002 -0.00017 -0.00112 -0.00129 -0.01692 D2 3.12291 -0.00002 -0.00015 -0.00150 -0.00165 3.12127 D3 -3.10830 -0.00002 -0.00002 0.00007 0.00004 -3.10826 D4 0.03024 -0.00002 -0.00001 -0.00030 -0.00032 0.02993 D5 -0.01012 0.00004 0.00033 0.00193 0.00225 -0.00787 D6 3.12448 0.00002 -0.00074 0.00053 -0.00022 3.12426 D7 3.07981 0.00000 0.00005 0.00050 0.00055 3.08036 D8 -0.06877 -0.00003 -0.00102 -0.00089 -0.00192 -0.07070 D9 0.02147 0.00000 0.00005 -0.00010 -0.00005 0.02142 D10 -3.12900 0.00000 0.00022 0.00010 0.00032 -3.12867 D11 -3.11702 0.00000 0.00003 0.00028 0.00031 -3.11671 D12 0.01570 0.00001 0.00020 0.00049 0.00068 0.01638 D13 -0.00137 0.00001 -0.00008 0.00059 0.00051 -0.00086 D14 3.13446 0.00003 0.00028 0.00107 0.00136 3.13581 D15 -3.13401 0.00000 -0.00025 0.00039 0.00014 -3.13386 D16 0.00182 0.00002 0.00012 0.00087 0.00099 0.00280 D17 -0.02398 0.00001 0.00022 0.00019 0.00041 -0.02357 D18 3.11777 0.00006 0.00017 0.00274 0.00290 3.12067 D19 3.12335 0.00000 -0.00014 -0.00029 -0.00043 3.12292 D20 -0.01809 0.00005 -0.00019 0.00226 0.00206 -0.01603 D21 0.03007 -0.00004 -0.00035 -0.00147 -0.00182 0.02825 D22 -3.10495 -0.00002 0.00065 -0.00016 0.00048 -3.10447 D23 -3.11167 -0.00009 -0.00030 -0.00393 -0.00423 -3.11590 D24 0.03650 -0.00006 0.00070 -0.00262 -0.00193 0.03457 D25 2.43394 0.00035 0.02209 0.01359 0.03568 2.46962 D26 -0.73689 -0.00010 0.02286 0.00980 0.03266 -0.70423 D27 -0.71429 0.00033 0.02108 0.01227 0.03335 -0.68095 D28 2.39806 -0.00012 0.02185 0.00848 0.03033 2.42839 Item Value Threshold Converged? Maximum Force 0.003745 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.051554 0.001800 NO RMS Displacement 0.011789 0.001200 NO Predicted change in Energy=-2.856979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001985 -0.025645 0.005130 2 6 0 0.004644 -0.023777 1.394271 3 6 0 1.201560 0.001195 2.091537 4 6 0 2.411233 0.050317 1.413573 5 6 0 2.416156 0.073320 0.030922 6 6 0 1.217043 0.018767 -0.659475 7 7 0 1.319859 -0.000751 -2.133664 8 8 0 2.171655 0.705015 -2.624238 9 8 0 0.578943 -0.736603 -2.736698 10 1 0 3.334665 0.130670 -0.534720 11 1 0 3.344601 0.075178 1.956967 12 1 0 1.183661 -0.010005 3.172529 13 1 0 -0.938517 -0.038890 1.920561 14 35 0 -1.670378 -0.004855 -0.869399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389158 0.000000 3 C 2.408804 1.385429 0.000000 4 C 2.795192 2.407806 1.387572 0.000000 5 C 2.420303 2.771920 2.393028 1.382852 0.000000 6 C 1.389137 2.385287 2.751112 2.392616 1.384737 7 N 2.514425 3.765189 4.226858 3.711684 2.427506 8 O 3.488861 4.623363 4.865694 4.097553 2.740199 9 O 2.891463 4.231175 4.923805 4.604484 3.419217 10 H 3.383653 3.851480 3.385872 2.157552 1.080231 11 H 3.875496 3.388470 2.148535 1.080311 2.138145 12 H 3.382072 2.133652 1.081198 2.145809 3.375749 13 H 2.132169 1.080167 2.147270 3.389073 3.851903 14 Br 1.883817 2.816071 4.124949 4.677023 4.185265 6 7 8 9 10 6 C 0.000000 7 N 1.477899 0.000000 8 O 2.289653 1.210093 0.000000 9 O 2.300567 1.205854 2.151195 0.000000 10 H 2.124243 2.575527 2.459379 3.632474 0.000000 11 H 3.372752 4.564933 4.770737 5.508025 2.492325 12 H 3.832257 5.307949 5.923672 5.984362 4.288392 13 H 3.362491 4.640955 5.557136 4.947681 4.931251 14 Br 2.895138 3.246521 4.283058 3.013587 5.018050 11 12 13 14 11 H 0.000000 12 H 2.480828 0.000000 13 H 4.284791 2.464121 0.000000 14 Br 5.757148 4.948004 2.884555 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.007576 -0.625085 0.019433 2 6 0 -0.562041 -1.898788 0.022534 3 6 0 -1.936824 -2.066967 0.055688 4 6 0 -2.781572 -0.966180 0.060701 5 6 0 -2.241368 0.306497 0.033314 6 6 0 -0.865975 0.467045 0.029629 7 7 0 -0.377605 1.861788 0.048971 8 8 0 -0.996852 2.659299 -0.617988 9 8 0 0.572858 2.112359 0.747481 10 1 0 -2.863598 1.189368 0.016919 11 1 0 -3.853746 -1.096932 0.081172 12 1 0 -2.346574 -3.067416 0.069669 13 1 0 0.096481 -2.754578 -0.004541 14 35 0 1.867850 -0.479296 -0.081993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661270 0.9149741 0.5493051 Standard basis: CC-pVTZ (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 369 symmetry adapted basis functions of A symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 755.7439315698 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 369 RedAO= T EigKep= 3.14D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 Initial guess from the checkpoint file: "/scratch/webmo-5066/567394/Gau-17714.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000113 -0.000884 -0.007437 Ang= -0.86 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) = -3010.36333557 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0018 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 -0.000068255 0.000010250 -0.000459158 2 6 0.000232512 -0.000025467 0.000146373 3 6 -0.000126046 -0.000016770 -0.000032093 4 6 -0.000013379 0.000035351 -0.000239239 5 6 0.000168052 0.000057488 0.000499079 6 6 -0.000026560 -0.000030295 -0.001068969 7 7 -0.000266899 0.000042278 0.002673113 8 8 0.000408997 0.000340760 -0.000846828 9 8 -0.000320181 -0.000337781 -0.000777024 10 1 -0.000093225 -0.000035241 0.000007806 11 1 -0.000006977 0.000050740 -0.000062781 12 1 -0.000020082 0.000020645 -0.000049216 13 1 0.000024393 -0.000022965 -0.000013232 14 35 0.000107651 -0.000088993 0.000222169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673113 RMS 0.000509948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059458 RMS 0.000246157 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.94D-05 DEPred=-2.86D-05 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 8.5875D-01 2.0182D-01 Trust test= 6.79D-01 RLast= 6.73D-02 DXMaxT set to 5.11D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00438 0.01795 0.02154 0.02159 0.02161 Eigenvalues --- 0.02172 0.02174 0.02181 0.02195 0.02203 Eigenvalues --- 0.11043 0.15951 0.15999 0.16002 0.16011 Eigenvalues --- 0.19218 0.21792 0.21997 0.23317 0.24537 Eigenvalues --- 0.25037 0.25604 0.29341 0.35297 0.35418 Eigenvalues --- 0.35445 0.35475 0.36885 0.42417 0.42754 Eigenvalues --- 0.46441 0.46638 0.46868 0.53627 0.86297 Eigenvalues --- 0.88715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.19810107D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34057 -0.41049 0.06992 Iteration 1 RMS(Cart)= 0.00228680 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62513 0.00004 0.00018 0.00031 0.00049 2.62562 R2 2.62509 -0.00016 0.00006 -0.00009 -0.00003 2.62505 R3 3.55990 -0.00020 -0.00003 -0.00072 -0.00075 3.55915 R4 2.61808 -0.00023 -0.00007 -0.00031 -0.00038 2.61770 R5 2.04122 -0.00002 0.00003 -0.00003 0.00000 2.04122 R6 2.62213 -0.00005 0.00002 0.00006 0.00008 2.62221 R7 2.04317 -0.00005 0.00001 -0.00007 -0.00006 2.04311 R8 2.61321 -0.00029 -0.00023 -0.00029 -0.00052 2.61269 R9 2.04149 -0.00004 0.00002 -0.00005 -0.00004 2.04145 R10 2.61677 0.00020 0.00033 0.00054 0.00087 2.61765 R11 2.04134 -0.00009 -0.00001 -0.00022 -0.00023 2.04111 R12 2.79283 -0.00106 -0.00100 -0.00210 -0.00311 2.78972 R13 2.28674 0.00084 0.00131 0.00013 0.00144 2.28818 R14 2.27873 0.00078 0.00118 0.00008 0.00127 2.28000 A1 2.06484 -0.00007 -0.00045 0.00001 -0.00045 2.06440 A2 2.05832 -0.00020 -0.00081 -0.00056 -0.00137 2.05695 A3 2.15884 0.00027 0.00124 0.00061 0.00185 2.16069 A4 2.10299 0.00010 0.00042 0.00029 0.00071 2.10370 A5 2.07492 -0.00007 -0.00031 -0.00016 -0.00047 2.07445 A6 2.10527 -0.00003 -0.00012 -0.00013 -0.00024 2.10503 A7 2.10354 -0.00002 -0.00009 -0.00018 -0.00027 2.10328 A8 2.08140 -0.00003 -0.00013 -0.00004 -0.00017 2.08123 A9 2.09821 0.00005 0.00022 0.00022 0.00043 2.09865 A10 2.08543 0.00000 -0.00013 0.00000 -0.00012 2.08531 A11 2.10396 0.00004 0.00015 0.00016 0.00031 2.10427 A12 2.09378 -0.00004 -0.00002 -0.00017 -0.00019 2.09359 A13 2.08836 0.00006 0.00020 0.00034 0.00054 2.08890 A14 2.12641 0.00000 -0.00012 0.00012 0.00000 2.12641 A15 2.06841 -0.00006 -0.00008 -0.00046 -0.00054 2.06787 A16 2.12073 -0.00007 0.00005 -0.00044 -0.00039 2.12035 A17 2.13869 -0.00015 0.00033 -0.00078 -0.00045 2.13824 A18 2.02373 0.00022 -0.00039 0.00122 0.00083 2.02456 A19 2.03270 0.00049 0.00014 0.00186 0.00200 2.03470 A20 2.05347 0.00027 0.00025 0.00084 0.00110 2.05456 A21 2.19651 -0.00076 -0.00043 -0.00265 -0.00308 2.19343 D1 -0.01692 0.00000 -0.00040 0.00045 0.00006 -0.01686 D2 3.12127 0.00000 -0.00052 0.00032 -0.00020 3.12107 D3 -3.10826 -0.00002 0.00002 -0.00084 -0.00082 -3.10908 D4 0.02993 -0.00003 -0.00011 -0.00097 -0.00108 0.02885 D5 -0.00787 0.00001 0.00068 0.00008 0.00076 -0.00711 D6 3.12426 0.00001 0.00012 0.00011 0.00024 3.12450 D7 3.08036 0.00003 0.00017 0.00142 0.00159 3.08195 D8 -0.07070 0.00002 -0.00038 0.00145 0.00107 -0.06963 D9 0.02142 -0.00001 -0.00003 -0.00049 -0.00052 0.02090 D10 -3.12867 -0.00001 0.00005 -0.00050 -0.00045 -3.12912 D11 -3.11671 -0.00001 0.00010 -0.00036 -0.00026 -3.11696 D12 0.01638 -0.00001 0.00018 -0.00037 -0.00019 0.01620 D13 -0.00086 0.00000 0.00020 -0.00001 0.00019 -0.00067 D14 3.13581 0.00001 0.00039 0.00008 0.00047 3.13628 D15 -3.13386 0.00000 0.00011 0.00000 0.00012 -3.13375 D16 0.00280 0.00001 0.00030 0.00010 0.00040 0.00320 D17 -0.02357 0.00001 0.00008 0.00053 0.00061 -0.02296 D18 3.12067 0.00003 0.00094 0.00058 0.00152 3.12220 D19 3.12292 0.00001 -0.00011 0.00044 0.00033 3.12325 D20 -0.01603 0.00002 0.00075 0.00049 0.00124 -0.01478 D21 0.02825 -0.00002 -0.00053 -0.00058 -0.00110 0.02715 D22 -3.10447 -0.00001 -0.00001 -0.00060 -0.00061 -3.10507 D23 -3.11590 -0.00003 -0.00136 -0.00062 -0.00198 -3.11788 D24 0.03457 -0.00003 -0.00084 -0.00064 -0.00149 0.03308 D25 2.46962 -0.00002 0.00622 -0.00065 0.00557 2.47519 D26 -0.70423 0.00004 0.00498 0.00108 0.00606 -0.69817 D27 -0.68095 -0.00003 0.00569 -0.00063 0.00507 -0.67588 D28 2.42839 0.00004 0.00446 0.00110 0.00556 2.43395 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.009861 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-5.542818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001743 -0.026076 0.004278 2 6 0 0.005113 -0.024203 1.393679 3 6 0 1.201455 0.001590 2.091500 4 6 0 2.411342 0.050944 1.413845 5 6 0 2.416481 0.073552 0.031463 6 6 0 1.217428 0.019130 -0.659974 7 7 0 1.319882 -0.000010 -2.132547 8 8 0 2.175045 0.701455 -2.625305 9 8 0 0.574975 -0.731385 -2.737446 10 1 0 3.335030 0.129660 -0.534008 11 1 0 3.344707 0.076031 1.957195 12 1 0 1.182781 -0.009218 3.172450 13 1 0 -0.938204 -0.039734 1.919678 14 35 0 -1.671151 -0.007801 -0.867511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389419 0.000000 3 C 2.409345 1.385227 0.000000 4 C 2.795673 2.407486 1.387616 0.000000 5 C 2.420428 2.771261 2.392743 1.382577 0.000000 6 C 1.389119 2.385179 2.751577 2.393151 1.385199 7 N 2.512646 3.763438 4.225707 3.710900 2.427113 8 O 3.490331 4.624653 4.866820 4.098016 2.740615 9 O 2.889137 4.229780 4.924271 4.606246 3.421392 10 H 3.383497 3.850714 3.385534 2.157204 1.080110 11 H 3.875956 3.388286 2.148746 1.080291 2.137769 12 H 3.382410 2.133344 1.081166 2.146083 3.375600 13 H 2.132113 1.080168 2.146945 3.388738 3.851247 14 Br 1.883421 2.814801 4.124039 4.677048 4.186109 6 7 8 9 10 6 C 0.000000 7 N 1.476256 0.000000 8 O 2.290224 1.210855 0.000000 9 O 2.300414 1.206523 2.150774 0.000000 10 H 2.124222 2.575454 2.458869 3.635167 0.000000 11 H 3.373148 4.564174 4.770595 5.510262 2.491800 12 H 3.832686 5.306776 5.924831 5.984800 4.288275 13 H 3.362265 4.639079 5.558647 4.945391 4.930497 14 Br 2.896150 3.247561 4.287903 3.010866 5.019160 11 12 13 14 11 H 0.000000 12 H 2.481539 0.000000 13 H 4.284639 2.463523 0.000000 14 Br 5.757154 4.946333 2.882126 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.006042 -0.623640 0.018816 2 6 0 -0.557894 -1.898761 0.021821 3 6 0 -1.931991 -2.070827 0.055078 4 6 0 -2.779583 -0.972178 0.060938 5 6 0 -2.242605 0.301577 0.034071 6 6 0 -0.867238 0.466260 0.029304 7 7 0 -0.382371 1.860487 0.048457 8 8 0 -1.005979 2.660108 -0.613274 9 8 0 0.572231 2.113175 0.741697 10 1 0 -2.866916 1.182864 0.019737 11 1 0 -3.851429 -1.105352 0.081924 12 1 0 -2.338726 -3.072478 0.068530 13 1 0 0.102844 -2.752830 -0.005679 14 35 0 1.868941 -0.476470 -0.081465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664489 0.9148848 0.5490486 Standard basis: CC-pVTZ (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 369 symmetry adapted basis functions of A symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 755.7517008980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 369 RedAO= T EigKep= 3.14D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 Initial guess from the checkpoint file: "/scratch/webmo-5066/567394/Gau-17714.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000063 -0.000144 -0.000988 Ang= -0.11 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) = -3010.36333945 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0018 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 -0.000010605 -0.000009204 -0.000063452 2 6 0.000110728 0.000006448 0.000070115 3 6 -0.000104675 0.000007073 -0.000060579 4 6 0.000004859 0.000013264 -0.000161532 5 6 -0.000027710 0.000037572 0.000197764 6 6 0.000073025 -0.000035051 -0.000493014 7 7 -0.000012254 -0.000004112 0.000397632 8 8 -0.000057031 0.000001640 0.000111389 9 8 -0.000015536 -0.000018368 0.000032783 10 1 -0.000026689 0.000033310 -0.000037523 11 1 -0.000007191 0.000044430 -0.000040700 12 1 0.000013370 0.000012605 -0.000030906 13 1 0.000028166 -0.000036047 -0.000008214 14 35 0.000031544 -0.000053558 0.000086236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493014 RMS 0.000114495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545920 RMS 0.000082518 Search for a local minimum. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -3.88D-06 DEPred=-5.54D-06 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 8.5875D-01 4.0466D-02 Trust test= 7.00D-01 RLast= 1.35D-02 DXMaxT set to 5.11D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00415 0.01806 0.02153 0.02159 0.02162 Eigenvalues --- 0.02163 0.02175 0.02184 0.02192 0.02209 Eigenvalues --- 0.11021 0.15780 0.15994 0.16003 0.16025 Eigenvalues --- 0.18900 0.20885 0.21996 0.23105 0.24405 Eigenvalues --- 0.24738 0.25721 0.27436 0.34984 0.35419 Eigenvalues --- 0.35468 0.35584 0.35711 0.42418 0.42728 Eigenvalues --- 0.46177 0.46720 0.47061 0.52160 0.88765 Eigenvalues --- 0.94458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-7.67495920D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06989 0.00369 -0.11483 0.04126 Iteration 1 RMS(Cart)= 0.00072416 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62562 -0.00004 0.00006 -0.00003 0.00002 2.62565 R2 2.62505 -0.00003 -0.00001 -0.00004 -0.00004 2.62501 R3 3.55915 -0.00007 -0.00005 -0.00039 -0.00045 3.55870 R4 2.61770 -0.00015 -0.00004 -0.00031 -0.00034 2.61736 R5 2.04122 -0.00003 0.00000 -0.00005 -0.00005 2.04117 R6 2.62221 -0.00001 0.00001 0.00001 0.00002 2.62223 R7 2.04311 -0.00003 -0.00001 -0.00007 -0.00008 2.04303 R8 2.61269 -0.00020 -0.00009 -0.00037 -0.00045 2.61224 R9 2.04145 -0.00003 0.00000 -0.00006 -0.00006 2.04139 R10 2.61765 -0.00005 0.00012 -0.00010 0.00002 2.61766 R11 2.04111 0.00000 -0.00001 -0.00001 -0.00002 2.04109 R12 2.78972 -0.00055 -0.00072 -0.00114 -0.00187 2.78785 R13 2.28818 -0.00007 0.00039 -0.00024 0.00015 2.28833 R14 2.28000 -0.00001 0.00039 -0.00018 0.00021 2.28021 A1 2.06440 -0.00003 -0.00012 -0.00001 -0.00013 2.06427 A2 2.05695 -0.00007 -0.00007 -0.00040 -0.00047 2.05648 A3 2.16069 0.00010 0.00018 0.00041 0.00059 2.16128 A4 2.10370 0.00001 0.00010 0.00004 0.00014 2.10384 A5 2.07445 -0.00001 -0.00007 -0.00006 -0.00013 2.07431 A6 2.10503 0.00000 -0.00003 0.00002 -0.00001 2.10502 A7 2.10328 0.00001 -0.00002 -0.00002 -0.00004 2.10324 A8 2.08123 -0.00001 -0.00004 0.00000 -0.00004 2.08119 A9 2.09865 0.00000 0.00006 0.00002 0.00008 2.09872 A10 2.08531 0.00000 0.00000 -0.00003 -0.00004 2.08528 A11 2.10427 0.00002 0.00004 0.00011 0.00016 2.10443 A12 2.09359 -0.00002 -0.00004 -0.00008 -0.00012 2.09347 A13 2.08890 0.00002 0.00001 0.00015 0.00016 2.08906 A14 2.12641 0.00002 -0.00003 0.00021 0.00018 2.12660 A15 2.06787 -0.00004 0.00002 -0.00036 -0.00034 2.06752 A16 2.12035 -0.00001 0.00003 -0.00014 -0.00010 2.12024 A17 2.13824 0.00006 -0.00014 0.00032 0.00019 2.13842 A18 2.02456 -0.00005 0.00010 -0.00018 -0.00007 2.02449 A19 2.03470 -0.00013 0.00014 -0.00041 -0.00027 2.03443 A20 2.05456 0.00003 0.00003 0.00027 0.00029 2.05486 A21 2.19343 0.00010 -0.00018 0.00016 -0.00002 2.19341 D1 -0.01686 0.00000 -0.00006 0.00000 -0.00007 -0.01693 D2 3.12107 0.00000 -0.00011 0.00016 0.00005 3.12112 D3 -3.10908 0.00000 -0.00005 0.00006 0.00001 -3.10908 D4 0.02885 0.00000 -0.00010 0.00022 0.00013 0.02897 D5 -0.00711 0.00000 0.00017 -0.00020 -0.00004 -0.00714 D6 3.12450 0.00002 0.00012 0.00083 0.00095 3.12545 D7 3.08195 -0.00001 0.00014 -0.00029 -0.00015 3.08180 D8 -0.06963 0.00001 0.00009 0.00074 0.00083 -0.06879 D9 0.02090 0.00000 -0.00005 0.00006 0.00001 0.02092 D10 -3.12912 0.00000 -0.00004 -0.00001 -0.00005 -3.12917 D11 -3.11696 0.00000 0.00000 -0.00011 -0.00011 -3.11707 D12 0.01620 0.00000 0.00001 -0.00018 -0.00017 0.01603 D13 -0.00067 0.00000 0.00006 0.00008 0.00015 -0.00052 D14 3.13628 0.00000 0.00009 -0.00021 -0.00012 3.13616 D15 -3.13375 0.00000 0.00006 0.00016 0.00021 -3.13353 D16 0.00320 0.00000 0.00008 -0.00014 -0.00006 0.00315 D17 -0.02296 -0.00001 0.00004 -0.00029 -0.00025 -0.02321 D18 3.12220 -0.00001 0.00029 -0.00047 -0.00017 3.12202 D19 3.12325 0.00000 0.00001 0.00000 0.00002 3.12327 D20 -0.01478 0.00000 0.00027 -0.00017 0.00010 -0.01469 D21 0.02715 0.00000 -0.00016 0.00035 0.00020 0.02735 D22 -3.10507 -0.00001 -0.00011 -0.00062 -0.00073 -3.10580 D23 -3.11788 0.00000 -0.00040 0.00053 0.00012 -3.11776 D24 0.03308 -0.00001 -0.00036 -0.00045 -0.00080 0.03228 D25 2.47519 -0.00002 -0.00049 0.00092 0.00044 2.47563 D26 -0.69817 0.00000 -0.00080 0.00138 0.00058 -0.69759 D27 -0.67588 0.00000 -0.00053 0.00190 0.00137 -0.67451 D28 2.43395 0.00001 -0.00084 0.00236 0.00151 2.43546 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.002941 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-7.449429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001767 -0.026525 0.004015 2 6 0 0.005234 -0.024191 1.393427 3 6 0 1.201395 0.001804 2.091190 4 6 0 2.411287 0.050929 1.413509 5 6 0 2.416363 0.073271 0.031363 6 6 0 1.217396 0.018522 -0.660213 7 7 0 1.320034 0.000110 -2.131792 8 8 0 2.176020 0.701272 -2.623749 9 8 0 0.574597 -0.730160 -2.737594 10 1 0 3.334771 0.129349 -0.534321 11 1 0 3.344707 0.076294 1.956684 12 1 0 1.182640 -0.008602 3.172102 13 1 0 -0.938073 -0.039645 1.919391 14 35 0 -1.671464 -0.008493 -0.866715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389432 0.000000 3 C 2.409295 1.385045 0.000000 4 C 2.795622 2.407309 1.387624 0.000000 5 C 2.420344 2.770968 2.392518 1.382337 0.000000 6 C 1.389096 2.385079 2.751500 2.393063 1.385207 7 N 2.511880 3.762507 4.224648 3.709795 2.426217 8 O 3.489640 4.623453 4.865162 4.096065 2.738936 9 O 2.888549 4.229409 4.924002 4.605995 3.421217 10 H 3.383280 3.850403 3.385390 2.157084 1.080099 11 H 3.875871 3.388132 2.148820 1.080257 2.137450 12 H 3.382295 2.133123 1.081125 2.146105 3.375355 13 H 2.132020 1.080141 2.146754 3.388558 3.850928 14 Br 1.883184 2.814215 4.123424 4.676730 4.186115 6 7 8 9 10 6 C 0.000000 7 N 1.475269 0.000000 8 O 2.289232 1.210935 0.000000 9 O 2.299832 1.206634 2.150934 0.000000 10 H 2.124007 2.574448 2.456728 3.634794 0.000000 11 H 3.372972 4.562975 4.768311 5.510002 2.491589 12 H 3.832569 5.305681 5.923058 5.984552 4.288154 13 H 3.362111 4.638180 5.557577 4.944946 4.930157 14 Br 2.896357 3.248008 4.288831 3.010944 5.019151 11 12 13 14 11 H 0.000000 12 H 2.481730 0.000000 13 H 4.284511 2.463264 0.000000 14 Br 5.756800 4.945498 2.881184 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.004937 -0.623076 0.019001 2 6 0 -0.555129 -1.898930 0.021548 3 6 0 -1.928793 -2.072972 0.054812 4 6 0 -2.777935 -0.975511 0.061128 5 6 0 -2.242801 0.298764 0.034533 6 6 0 -0.867681 0.465566 0.029876 7 7 0 -0.385391 1.859651 0.048341 8 8 0 -1.011307 2.658012 -0.612879 9 8 0 0.569757 2.114287 0.740308 10 1 0 -2.868156 1.179301 0.020393 11 1 0 -3.849581 -1.110028 0.082007 12 1 0 -2.334026 -3.075193 0.067849 13 1 0 0.106823 -2.752015 -0.006206 14 35 0 1.869678 -0.474316 -0.081350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669991 0.9148437 0.5490875 Standard basis: CC-pVTZ (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 369 symmetry adapted basis functions of A symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 755.8115785742 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 369 RedAO= T EigKep= 3.14D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 Initial guess from the checkpoint file: "/scratch/webmo-5066/567394/Gau-17714.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000039 -0.000687 Ang= 0.08 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) = -3010.36333887 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0018 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 0.000030627 -0.000012664 0.000022916 2 6 0.000022500 -0.000015959 0.000048293 3 6 -0.000025017 0.000008140 -0.000002962 4 6 0.000032752 0.000025537 -0.000031999 5 6 0.000020519 0.000012409 0.000090848 6 6 -0.000027469 -0.000000826 -0.000133744 7 7 0.000003249 -0.000021012 -0.000042788 8 8 -0.000106723 -0.000040048 0.000016833 9 8 0.000046669 0.000050773 0.000068161 10 1 -0.000014023 0.000034942 -0.000015793 11 1 0.000003229 0.000039228 -0.000010642 12 1 0.000023224 0.000010402 -0.000002531 13 1 0.000014153 -0.000030453 0.000005768 14 35 -0.000023691 -0.000060469 -0.000012363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133744 RMS 0.000040858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104672 RMS 0.000025284 Search for a local minimum. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= 5.78D-07 DEPred=-7.45D-07 R=-7.75D-01 Trust test=-7.75D-01 RLast= 3.60D-03 DXMaxT set to 2.55D-01 ITU= -1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00415 0.01818 0.02122 0.02155 0.02159 Eigenvalues --- 0.02163 0.02176 0.02191 0.02192 0.02213 Eigenvalues --- 0.10944 0.15650 0.15993 0.16012 0.16028 Eigenvalues --- 0.19294 0.20159 0.22004 0.23072 0.23577 Eigenvalues --- 0.24845 0.25722 0.27526 0.35353 0.35425 Eigenvalues --- 0.35473 0.35578 0.37683 0.42420 0.42845 Eigenvalues --- 0.45986 0.46735 0.47683 0.54010 0.88035 Eigenvalues --- 0.89000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.80231216D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02763 0.02774 -0.09730 0.04704 -0.00512 Iteration 1 RMS(Cart)= 0.00020553 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62565 0.00003 0.00000 0.00005 0.00005 2.62570 R2 2.62501 -0.00001 -0.00001 0.00000 -0.00001 2.62500 R3 3.55870 0.00003 -0.00005 0.00017 0.00013 3.55883 R4 2.61736 -0.00002 -0.00002 -0.00004 -0.00006 2.61729 R5 2.04117 -0.00001 -0.00001 -0.00001 -0.00002 2.04115 R6 2.62223 0.00001 0.00000 0.00002 0.00002 2.62226 R7 2.04303 0.00000 -0.00001 0.00000 -0.00001 2.04302 R8 2.61224 -0.00002 -0.00001 -0.00006 -0.00008 2.61216 R9 2.04139 0.00000 -0.00001 -0.00001 -0.00001 2.04138 R10 2.61766 0.00006 0.00001 0.00011 0.00011 2.61777 R11 2.04109 0.00000 -0.00001 0.00000 -0.00001 2.04108 R12 2.78785 -0.00005 -0.00014 -0.00011 -0.00025 2.78761 R13 2.28833 -0.00009 -0.00008 -0.00001 -0.00008 2.28825 R14 2.28021 -0.00010 -0.00006 -0.00002 -0.00008 2.28012 A1 2.06427 0.00002 0.00003 0.00003 0.00006 2.06434 A2 2.05648 0.00002 0.00004 0.00002 0.00006 2.05655 A3 2.16128 -0.00004 -0.00006 -0.00005 -0.00012 2.16117 A4 2.10384 0.00000 -0.00001 0.00001 0.00000 2.10384 A5 2.07431 0.00000 0.00001 -0.00004 -0.00002 2.07429 A6 2.10502 0.00000 0.00000 0.00002 0.00002 2.10505 A7 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A8 2.08119 0.00001 0.00001 0.00004 0.00004 2.08123 A9 2.09872 -0.00001 0.00000 -0.00004 -0.00004 2.09868 A10 2.08528 0.00000 0.00001 -0.00003 -0.00002 2.08526 A11 2.10443 0.00000 0.00000 -0.00001 -0.00001 2.10442 A12 2.09347 0.00000 -0.00001 0.00004 0.00002 2.09349 A13 2.08906 0.00002 0.00000 0.00009 0.00009 2.08915 A14 2.12660 0.00000 0.00002 0.00000 0.00002 2.12661 A15 2.06752 -0.00002 -0.00002 -0.00009 -0.00011 2.06742 A16 2.12024 -0.00003 -0.00002 -0.00011 -0.00013 2.12011 A17 2.13842 -0.00003 -0.00008 -0.00003 -0.00011 2.13832 A18 2.02449 0.00007 0.00011 0.00013 0.00024 2.02473 A19 2.03443 0.00003 0.00008 0.00000 0.00008 2.03451 A20 2.05486 -0.00003 0.00002 -0.00012 -0.00009 2.05476 A21 2.19341 0.00000 -0.00010 0.00012 0.00002 2.19343 D1 -0.01693 0.00000 0.00005 -0.00012 -0.00007 -0.01700 D2 3.12112 0.00000 0.00006 -0.00003 0.00002 3.12114 D3 -3.10908 -0.00001 -0.00005 -0.00024 -0.00029 -3.10937 D4 0.02897 0.00000 -0.00004 -0.00016 -0.00020 0.02877 D5 -0.00714 0.00000 -0.00005 0.00020 0.00015 -0.00699 D6 3.12545 0.00000 0.00003 0.00006 0.00009 3.12554 D7 3.08180 0.00001 0.00006 0.00033 0.00040 3.08220 D8 -0.06879 0.00001 0.00014 0.00020 0.00034 -0.06845 D9 0.02092 0.00000 -0.00003 -0.00005 -0.00007 0.02084 D10 -3.12917 0.00000 -0.00004 0.00007 0.00003 -3.12914 D11 -3.11707 0.00000 -0.00003 -0.00013 -0.00016 -3.11723 D12 0.01603 0.00000 -0.00004 -0.00002 -0.00006 0.01597 D13 -0.00052 0.00000 -0.00001 0.00014 0.00013 -0.00039 D14 3.13616 0.00000 -0.00003 0.00015 0.00012 3.13628 D15 -3.13353 0.00000 0.00000 0.00002 0.00002 -3.13351 D16 0.00315 0.00000 -0.00002 0.00003 0.00001 0.00316 D17 -0.02321 0.00000 0.00001 -0.00006 -0.00004 -0.02325 D18 3.12202 0.00000 -0.00004 -0.00004 -0.00008 3.12194 D19 3.12327 0.00000 0.00003 -0.00007 -0.00004 3.12323 D20 -0.01469 0.00000 -0.00002 -0.00005 -0.00007 -0.01476 D21 0.02735 0.00000 0.00001 -0.00011 -0.00010 0.02725 D22 -3.10580 0.00000 -0.00006 0.00002 -0.00004 -3.10584 D23 -3.11776 0.00000 0.00006 -0.00013 -0.00007 -3.11782 D24 0.03228 0.00000 -0.00001 0.00000 -0.00001 0.03227 D25 2.47563 -0.00001 -0.00074 0.00054 -0.00020 2.47543 D26 -0.69759 0.00002 -0.00057 0.00050 -0.00007 -0.69766 D27 -0.67451 -0.00002 -0.00067 0.00041 -0.00026 -0.67476 D28 2.43546 0.00001 -0.00049 0.00037 -0.00012 2.43534 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-4.990900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3891 -DE/DX = 0.0 ! ! R3 R(1,14) 1.8832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.385 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0801 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3876 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0811 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3823 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0803 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3852 -DE/DX = 0.0001 ! ! R11 R(5,10) 1.0801 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4753 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2109 -DE/DX = -0.0001 ! ! R14 R(7,9) 1.2066 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.274 -DE/DX = 0.0 ! ! A2 A(2,1,14) 117.8278 -DE/DX = 0.0 ! ! A3 A(6,1,14) 123.8325 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5413 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.8494 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.609 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5067 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.2435 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.2481 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.4775 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.575 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.9469 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6943 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.845 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.4604 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.481 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.5227 -DE/DX = 0.0 ! ! A18 A(5,6,7) 115.9945 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 116.5641 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.7346 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.6734 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.9701 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 178.8269 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.1369 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 1.6601 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.4093 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.075 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 176.5742 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) -3.9415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.1984 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.2884 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -178.595 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.9182 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0298 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.6886 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.5382 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.1803 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -1.3298 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 178.8788 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 178.95 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) -0.8415 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 1.5672 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -177.949 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) -178.6343 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 1.8495 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 141.8429 -DE/DX = 0.0 ! ! D26 D(1,6,7,9) -39.9691 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -38.6464 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 139.5416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001767 -0.026525 0.004015 2 6 0 0.005234 -0.024191 1.393427 3 6 0 1.201395 0.001804 2.091190 4 6 0 2.411287 0.050929 1.413509 5 6 0 2.416363 0.073271 0.031363 6 6 0 1.217396 0.018522 -0.660213 7 7 0 1.320034 0.000110 -2.131792 8 8 0 2.176020 0.701272 -2.623749 9 8 0 0.574597 -0.730160 -2.737594 10 1 0 3.334771 0.129349 -0.534321 11 1 0 3.344707 0.076294 1.956684 12 1 0 1.182640 -0.008602 3.172102 13 1 0 -0.938073 -0.039645 1.919391 14 35 0 -1.671464 -0.008493 -0.866715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389432 0.000000 3 C 2.409295 1.385045 0.000000 4 C 2.795622 2.407309 1.387624 0.000000 5 C 2.420344 2.770968 2.392518 1.382337 0.000000 6 C 1.389096 2.385079 2.751500 2.393063 1.385207 7 N 2.511880 3.762507 4.224648 3.709795 2.426217 8 O 3.489640 4.623453 4.865162 4.096065 2.738936 9 O 2.888549 4.229409 4.924002 4.605995 3.421217 10 H 3.383280 3.850403 3.385390 2.157084 1.080099 11 H 3.875871 3.388132 2.148820 1.080257 2.137450 12 H 3.382295 2.133123 1.081125 2.146105 3.375355 13 H 2.132020 1.080141 2.146754 3.388558 3.850928 14 Br 1.883184 2.814215 4.123424 4.676730 4.186115 6 7 8 9 10 6 C 0.000000 7 N 1.475269 0.000000 8 O 2.289232 1.210935 0.000000 9 O 2.299832 1.206634 2.150934 0.000000 10 H 2.124007 2.574448 2.456728 3.634794 0.000000 11 H 3.372972 4.562975 4.768311 5.510002 2.491589 12 H 3.832569 5.305681 5.923058 5.984552 4.288154 13 H 3.362111 4.638180 5.557577 4.944946 4.930157 14 Br 2.896357 3.248008 4.288831 3.010944 5.019151 11 12 13 14 11 H 0.000000 12 H 2.481730 0.000000 13 H 4.284511 2.463264 0.000000 14 Br 5.756800 4.945498 2.881184 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.004937 -0.623076 0.019001 2 6 0 -0.555129 -1.898930 0.021548 3 6 0 -1.928793 -2.072972 0.054812 4 6 0 -2.777935 -0.975511 0.061128 5 6 0 -2.242801 0.298764 0.034533 6 6 0 -0.867681 0.465566 0.029876 7 7 0 -0.385391 1.859651 0.048341 8 8 0 -1.011307 2.658012 -0.612879 9 8 0 0.569757 2.114287 0.740308 10 1 0 -2.868156 1.179301 0.020393 11 1 0 -3.849581 -1.110028 0.082007 12 1 0 -2.334026 -3.075193 0.067849 13 1 0 0.106823 -2.752015 -0.006206 14 35 0 1.869678 -0.474316 -0.081350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669991 0.9148437 0.5490875 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.39423 -63.38207 -57.20266 -57.20020 -57.19999 Alpha occ. eigenvalues -- -19.67157 -19.66930 -15.01031 -10.63799 -10.62897 Alpha occ. eigenvalues -- -10.58691 -10.58357 -10.58260 -10.57910 -9.04647 Alpha occ. eigenvalues -- -6.86994 -6.86059 -6.85991 -2.90385 -2.90056 Alpha occ. eigenvalues -- -2.89988 -2.89127 -2.89126 -1.38496 -1.19798 Alpha occ. eigenvalues -- -1.02573 -0.93139 -0.92453 -0.85353 -0.80453 Alpha occ. eigenvalues -- -0.73186 -0.69970 -0.65884 -0.63939 -0.61548 Alpha occ. eigenvalues -- -0.59756 -0.56342 -0.54603 -0.51441 -0.49648 Alpha occ. eigenvalues -- -0.46911 -0.44391 -0.40977 -0.40081 -0.39931 Alpha occ. eigenvalues -- -0.39061 -0.35635 -0.34833 -0.32339 Alpha virt. eigenvalues -- -0.05267 -0.01570 0.01434 0.02037 0.06809 Alpha virt. eigenvalues -- 0.08866 0.11386 0.12616 0.15689 0.17030 Alpha virt. eigenvalues -- 0.20757 0.21920 0.23031 0.26074 0.27146 Alpha virt. eigenvalues -- 0.27396 0.27815 0.29436 0.30314 0.31693 Alpha virt. eigenvalues -- 0.31872 0.33378 0.34160 0.34658 0.35206 Alpha virt. eigenvalues -- 0.36432 0.37934 0.38979 0.40388 0.41123 Alpha virt. eigenvalues -- 0.41606 0.41868 0.43531 0.44818 0.45793 Alpha virt. eigenvalues -- 0.46648 0.47534 0.49014 0.50856 0.51135 Alpha virt. eigenvalues -- 0.53187 0.54918 0.55730 0.57328 0.58507 Alpha virt. eigenvalues -- 0.59272 0.60573 0.62404 0.63066 0.64202 Alpha virt. eigenvalues -- 0.65886 0.67961 0.69085 0.70640 0.71625 Alpha virt. eigenvalues -- 0.73160 0.74176 0.75330 0.75720 0.78154 Alpha virt. eigenvalues -- 0.79194 0.80679 0.81542 0.84215 0.85319 Alpha virt. eigenvalues -- 0.86240 0.86819 0.88098 0.89433 0.92777 Alpha virt. eigenvalues -- 0.94180 0.95596 0.96731 0.99728 1.01080 Alpha virt. eigenvalues -- 1.02242 1.05504 1.06280 1.08567 1.09670 Alpha virt. eigenvalues -- 1.14232 1.15316 1.16759 1.19594 1.22094 Alpha virt. eigenvalues -- 1.23467 1.24775 1.26338 1.27017 1.29722 Alpha virt. eigenvalues -- 1.30364 1.33208 1.33585 1.37052 1.39228 Alpha virt. eigenvalues -- 1.40314 1.42966 1.44138 1.44599 1.46107 Alpha virt. eigenvalues -- 1.47279 1.48836 1.49708 1.50563 1.52223 Alpha virt. eigenvalues -- 1.53785 1.55876 1.58595 1.60484 1.62968 Alpha virt. eigenvalues -- 1.64287 1.65555 1.66926 1.68431 1.72409 Alpha virt. eigenvalues -- 1.74335 1.77310 1.78557 1.82660 1.84592 Alpha virt. eigenvalues -- 1.85212 1.87713 1.88976 1.92002 1.92076 Alpha virt. eigenvalues -- 1.96452 1.97534 1.99826 2.01468 2.01902 Alpha virt. eigenvalues -- 2.03536 2.08210 2.14016 2.15243 2.16421 Alpha virt. eigenvalues -- 2.17441 2.18287 2.22367 2.23454 2.24174 Alpha virt. eigenvalues -- 2.25711 2.28093 2.30234 2.31849 2.37488 Alpha virt. eigenvalues -- 2.38842 2.39181 2.41600 2.42898 2.44310 Alpha virt. eigenvalues -- 2.45308 2.51511 2.52180 2.52427 2.56383 Alpha virt. eigenvalues -- 2.58809 2.63357 2.64276 2.65839 2.67837 Alpha virt. eigenvalues -- 2.69302 2.71110 2.73130 2.73587 2.76621 Alpha virt. eigenvalues -- 2.78291 2.79447 2.81617 2.84107 2.87469 Alpha virt. eigenvalues -- 2.89164 2.91698 2.92393 2.95235 2.96471 Alpha virt. eigenvalues -- 2.97269 2.99094 3.00120 3.00764 3.01721 Alpha virt. eigenvalues -- 3.03813 3.05835 3.08130 3.08527 3.09949 Alpha virt. eigenvalues -- 3.10725 3.11659 3.12679 3.14006 3.14775 Alpha virt. eigenvalues -- 3.18234 3.22381 3.23595 3.26658 3.27762 Alpha virt. eigenvalues -- 3.30294 3.31723 3.32879 3.33469 3.34373 Alpha virt. eigenvalues -- 3.36246 3.37628 3.40114 3.41895 3.47034 Alpha virt. eigenvalues -- 3.51761 3.59164 3.59990 3.60678 3.61201 Alpha virt. eigenvalues -- 3.64450 3.67494 3.70325 3.70898 3.73162 Alpha virt. eigenvalues -- 3.74385 3.75152 3.76343 3.78161 3.79731 Alpha virt. eigenvalues -- 3.79968 3.84034 3.84396 3.86564 3.88904 Alpha virt. eigenvalues -- 3.90613 3.93665 3.97799 3.98204 4.00272 Alpha virt. eigenvalues -- 4.03796 4.04357 4.05823 4.07282 4.09627 Alpha virt. eigenvalues -- 4.10735 4.13378 4.15925 4.17546 4.19087 Alpha virt. eigenvalues -- 4.20941 4.22465 4.23343 4.25678 4.26712 Alpha virt. eigenvalues -- 4.27188 4.28612 4.29576 4.33507 4.38378 Alpha virt. eigenvalues -- 4.42248 4.46940 4.49501 4.52145 4.55105 Alpha virt. eigenvalues -- 4.57414 4.58647 4.62411 4.65001 4.65510 Alpha virt. eigenvalues -- 4.66346 4.71039 4.72507 4.74878 4.77901 Alpha virt. eigenvalues -- 4.81870 4.84473 4.90239 4.92684 4.94042 Alpha virt. eigenvalues -- 4.95870 4.99633 5.02867 5.07128 5.14366 Alpha virt. eigenvalues -- 5.15880 5.16773 5.18681 5.21511 5.26931 Alpha virt. eigenvalues -- 5.28529 5.31755 5.36095 5.39330 5.44573 Alpha virt. eigenvalues -- 5.53074 5.59634 5.61510 5.65727 5.74630 Alpha virt. eigenvalues -- 5.80675 5.92019 5.92939 6.03836 6.19786 Alpha virt. eigenvalues -- 6.27795 6.33478 6.34877 6.36467 6.40035 Alpha virt. eigenvalues -- 6.49213 6.59039 6.59839 6.64101 6.81831 Alpha virt. eigenvalues -- 6.85823 6.89928 7.04733 7.11740 7.20175 Alpha virt. eigenvalues -- 7.47260 8.02494 9.40264 11.96132 12.34736 Alpha virt. eigenvalues -- 12.77497 12.81893 13.13158 13.93959 15.39386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130818 0.432577 -0.048721 -0.035394 -0.023281 0.296868 2 C 0.432577 5.019411 0.487202 -0.061855 -0.029258 -0.054592 3 C -0.048721 0.487202 4.893428 0.487126 -0.062102 -0.032904 4 C -0.035394 -0.061855 0.487126 4.956158 0.471428 -0.075192 5 C -0.023281 -0.029258 -0.062102 0.471428 4.976983 0.384892 6 C 0.296868 -0.054592 -0.032904 -0.075192 0.384892 5.454696 7 N -0.028087 0.004452 -0.000360 0.005254 -0.026562 0.208953 8 O 0.004538 -0.000039 -0.000016 0.001445 0.017351 -0.096891 9 O -0.000976 0.002219 -0.000135 -0.000192 0.000614 -0.055860 10 H 0.006933 -0.000923 0.005901 -0.033995 0.428624 -0.060341 11 H -0.001803 0.006990 -0.051535 0.436286 -0.048947 0.009175 12 H 0.008949 -0.051679 0.435644 -0.050633 0.008042 -0.002498 13 H -0.060125 0.425624 -0.039834 0.005637 -0.001168 0.011196 14 Br 0.339304 -0.081603 0.006289 -0.000117 0.004193 -0.078900 7 8 9 10 11 12 1 C -0.028087 0.004538 -0.000976 0.006933 -0.001803 0.008949 2 C 0.004452 -0.000039 0.002219 -0.000923 0.006990 -0.051679 3 C -0.000360 -0.000016 -0.000135 0.005901 -0.051535 0.435644 4 C 0.005254 0.001445 -0.000192 -0.033995 0.436286 -0.050633 5 C -0.026562 0.017351 0.000614 0.428624 -0.048947 0.008042 6 C 0.208953 -0.096891 -0.055860 -0.060341 0.009175 -0.002498 7 N 5.583934 0.464275 0.452557 -0.004597 -0.000146 0.000011 8 O 0.464275 7.983378 -0.113395 0.013411 -0.000017 -0.000001 9 O 0.452557 -0.113395 7.984997 0.000256 0.000010 -0.000002 10 H -0.004597 0.013411 0.000256 0.508078 -0.007953 -0.000144 11 H -0.000146 -0.000017 0.000010 -0.007953 0.546935 -0.007432 12 H 0.000011 -0.000001 -0.000002 -0.000144 -0.007432 0.550252 13 H -0.000113 0.000008 0.000069 0.000037 -0.000185 -0.007643 14 Br -0.001246 0.000296 -0.014738 -0.000207 0.000047 -0.000326 13 14 1 C -0.060125 0.339304 2 C 0.425624 -0.081603 3 C -0.039834 0.006289 4 C 0.005637 -0.000117 5 C -0.001168 0.004193 6 C 0.011196 -0.078900 7 N -0.000113 -0.001246 8 O 0.000008 0.000296 9 O 0.000069 -0.014738 10 H 0.000037 -0.000207 11 H -0.000185 0.000047 12 H -0.007643 -0.000326 13 H 0.520931 0.002185 14 Br 0.002185 34.845595 Mulliken charges: 1 1 C -0.021599 2 C -0.098525 3 C -0.079984 4 C -0.105955 5 C -0.100809 6 C 0.091398 7 N 0.341676 8 O -0.274344 9 O -0.255426 10 H 0.144920 11 H 0.118574 12 H 0.117460 13 H 0.143383 14 Br -0.020771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021599 2 C 0.044858 3 C 0.037476 4 C 0.012620 5 C 0.044112 6 C 0.091398 7 N 0.341676 8 O -0.274344 9 O -0.255426 14 Br -0.020771 Electronic spatial extent (au): = 1854.9608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5571 Y= -4.0919 Z= 0.0668 Tot= 4.8256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3699 YY= -71.8933 ZZ= -72.2592 XY= 2.2762 XZ= -2.1661 YZ= 0.4797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8042 YY= -3.7191 ZZ= -4.0851 XY= 2.2762 XZ= -2.1661 YZ= 0.4797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.4920 YYY= -40.1038 ZZZ= -2.3744 XYY= 12.6841 XXY= -5.9827 XXZ= 0.6255 XZZ= 23.9198 YZZ= 3.4588 YYZ= 2.3504 XYZ= -4.5515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1007.2277 YYYY= -976.3984 ZZZZ= -107.4688 XXXY= -14.8237 XXXZ= -6.5304 YYYX= 0.9024 YYYZ= 9.8657 ZZZX= -1.0210 ZZZY= 1.7462 XXYY= -334.1561 XXZZ= -225.3643 YYZZ= -188.5136 XXYZ= 2.3081 YYXZ= -12.5158 ZZXY= -15.6891 N-N= 7.558115785742D+02 E-N=-8.682165192610D+03 KE= 3.005015303197D+03 B after Tr= 0.003162 0.039944 -0.035588 Rot= 0.999996 -0.000581 0.002788 0.000597 Ang= -0.33 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 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,6,D10,0 Br,1,B13,2,A12,3,D11,0 Variables: B1=1.38943201 B2=1.38504501 B3=1.38762437 B4=1.38233652 B5=1.38909571 B6=1.47526879 B7=1.21093459 B8=1.20663442 B9=1.08009899 B10=1.08025734 B11=1.08112513 B12=1.080141 B13=1.88318419 A1=120.54130568 A2=120.50667639 A3=119.47751095 A4=118.274044 A5=122.52269715 A6=116.56411021 A7=117.73456305 A8=121.84497282 A9=120.57496707 A10=119.24345196 A11=118.84939049 A12=117.82780337 D1=1.19838973 D2=-0.02983768 D3=-0.97012312 D4=179.07496773 D5=141.84292002 D6=-39.96907557 D7=178.87875507 D8=179.68861866 D9=-179.28839014 D10=178.8268913 D11=-178.13690383 1\1\GINC-COMPUTE-0-10\FOpt\RM062X\CC-pVTZ\C6H4Br1N1O2\ZDANOVSKAIA\25-M ay-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. o-Br Nitrob enzene Opt+Vib\\0,1\C,0.0014180112,-0.0261459379,0.0053445089\C,0.0084 19271,-0.0238122874,1.3947569177\C,1.2045804147,0.0021834846,2.0925193 557\C,2.4144718675,0.051308374,1.4148388908\C,2.4195486993,0.073649676 ,0.0326922513\C,1.2205811315,0.0189012097,-0.6588835655\N,1.3232191301 ,0.0004889434,-2.1304624599\O,2.1792052555,0.7016512778,-2.6224194764\ O,0.577781872,-0.7297810793,-2.7362640954\H,3.3379558188,0.1297277483, -0.5329909171\H,3.3478924594,0.0766736095,1.9580133788\H,1.1858254431, -0.0082232003,3.1734317012\H,-0.9348873335,-0.0392656213,1.9207211931\ Br,-1.6682789847,-0.0081138818,-0.8653847662\\Version=EM64L-G09RevD.01 \State=1-A\HF=-3010.3633389\RMSD=6.112e-09\RMSF=4.086e-05\Dipole=0.296 5271,-0.0060327,1.8752245\Quadrupole=3.4104331,-3.1776967,-0.2327365,- 1.3002819,4.2734585,-0.089405\PG=C01 [X(C6H4Br1N1O2)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 4 hours 16 minutes 18.0 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 12:55:51 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-5066/567394/Gau-17714.chk" ---------------------------- 5. o-Br Nitrobenzene Opt+Vib ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0017672553,-0.0265250496,0.0040147712 C,0,0.0052340045,-0.0241913991,1.3934271801 C,0,1.2013951482,0.0018043729,2.0911896181 C,0,2.411286601,0.0509292623,1.4135091532 C,0,2.4163634328,0.0732705643,0.0313625137 C,0,1.2173958651,0.018522098,-0.6602133031 N,0,1.3200338637,0.0001098317,-2.1317921975 O,0,2.176019989,0.7012721661,-2.623749214 O,0,0.5745966055,-0.730160191,-2.737593833 H,0,3.3347705523,0.1293486366,-0.5343206547 H,0,3.3447071929,0.0762944978,1.9566836412 H,0,1.1826401766,-0.008602312,3.1721019636 H,0,-0.9380726,-0.039644733,1.9193914555 Br,0,-1.6714642512,-0.0084929935,-0.8667145038 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3891 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.8832 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.385 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3876 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3823 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0803 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3852 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0801 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4753 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2109 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2066 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.274 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 117.8278 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 123.8325 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5413 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 118.8494 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.609 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5067 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.2435 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.2481 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.4775 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.575 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.9469 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6943 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 121.845 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 118.4604 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.481 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 122.5227 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 115.9945 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 116.5641 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 117.7346 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 125.6734 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9701 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 178.8269 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -178.1369 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 1.6601 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.4093 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.075 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 176.5742 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) -3.9415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.1984 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.2884 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -178.595 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.9182 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0298 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.6886 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -179.5382 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.1803 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -1.3298 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 178.8788 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 178.95 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,10) -0.8415 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 1.5672 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -177.949 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,1) -178.6343 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) 1.8495 calculate D2E/DX2 analytically ! ! D25 D(1,6,7,8) 141.8429 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,9) -39.9691 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -38.6464 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,9) 139.5416 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 -0.001767 -0.026525 0.004015 2 6 0 0.005234 -0.024191 1.393427 3 6 0 1.201395 0.001804 2.091190 4 6 0 2.411287 0.050929 1.413509 5 6 0 2.416363 0.073271 0.031363 6 6 0 1.217396 0.018522 -0.660213 7 7 0 1.320034 0.000110 -2.131792 8 8 0 2.176020 0.701272 -2.623749 9 8 0 0.574597 -0.730160 -2.737594 10 1 0 3.334771 0.129349 -0.534321 11 1 0 3.344707 0.076294 1.956684 12 1 0 1.182640 -0.008602 3.172102 13 1 0 -0.938073 -0.039645 1.919391 14 35 0 -1.671464 -0.008493 -0.866715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389432 0.000000 3 C 2.409295 1.385045 0.000000 4 C 2.795622 2.407309 1.387624 0.000000 5 C 2.420344 2.770968 2.392518 1.382337 0.000000 6 C 1.389096 2.385079 2.751500 2.393063 1.385207 7 N 2.511880 3.762507 4.224648 3.709795 2.426217 8 O 3.489640 4.623453 4.865162 4.096065 2.738936 9 O 2.888549 4.229409 4.924002 4.605995 3.421217 10 H 3.383280 3.850403 3.385390 2.157084 1.080099 11 H 3.875871 3.388132 2.148820 1.080257 2.137450 12 H 3.382295 2.133123 1.081125 2.146105 3.375355 13 H 2.132020 1.080141 2.146754 3.388558 3.850928 14 Br 1.883184 2.814215 4.123424 4.676730 4.186115 6 7 8 9 10 6 C 0.000000 7 N 1.475269 0.000000 8 O 2.289232 1.210935 0.000000 9 O 2.299832 1.206634 2.150934 0.000000 10 H 2.124007 2.574448 2.456728 3.634794 0.000000 11 H 3.372972 4.562975 4.768311 5.510002 2.491589 12 H 3.832569 5.305681 5.923058 5.984552 4.288154 13 H 3.362111 4.638180 5.557577 4.944946 4.930157 14 Br 2.896357 3.248008 4.288831 3.010944 5.019151 11 12 13 14 11 H 0.000000 12 H 2.481730 0.000000 13 H 4.284511 2.463264 0.000000 14 Br 5.756800 4.945498 2.881184 0.000000 Stoichiometry C6H4BrNO2 Framework group C1[X(C6H4BrNO2)] Deg. of freedom 36 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 -0.004937 -0.623076 0.019001 2 6 0 -0.555129 -1.898930 0.021548 3 6 0 -1.928793 -2.072972 0.054812 4 6 0 -2.777935 -0.975511 0.061128 5 6 0 -2.242801 0.298764 0.034533 6 6 0 -0.867681 0.465566 0.029876 7 7 0 -0.385391 1.859651 0.048341 8 8 0 -1.011307 2.658012 -0.612879 9 8 0 0.569757 2.114287 0.740308 10 1 0 -2.868156 1.179301 0.020393 11 1 0 -3.849581 -1.110028 0.082007 12 1 0 -2.334026 -3.075193 0.067849 13 1 0 0.106823 -2.752015 -0.006206 14 35 0 1.869678 -0.474316 -0.081350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669991 0.9148437 0.5490875 Standard basis: CC-pVTZ (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 369 symmetry adapted basis functions of A symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 755.8115785742 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 369 RedAO= T EigKep= 3.14D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 Initial guess from the checkpoint file: "/scratch/webmo-5066/567394/Gau-17714.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) = -3010.36333887 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 369 NBasis= 369 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 369 NOA= 49 NOB= 49 NVA= 320 NVB= 320 **** Warning!!: The largest alpha MO coefficient is 0.27253651D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 15 passes. Estimated number of processors is: 3 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 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=11111111111111 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: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 3.48D-14 2.22D-09 XBig12= 9.64D+01 3.94D+00. AX will form 24 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 42 vectors produced by pass 1 Test12= 3.48D-14 2.22D-09 XBig12= 1.59D+01 8.04D-01. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 42 vectors produced by pass 2 Test12= 3.48D-14 2.22D-09 XBig12= 4.16D-01 9.03D-02. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 42 vectors produced by pass 3 Test12= 3.48D-14 2.22D-09 XBig12= 8.52D-03 9.92D-03. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 42 vectors produced by pass 4 Test12= 3.48D-14 2.22D-09 XBig12= 1.21D-04 1.01D-03. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 42 vectors produced by pass 5 Test12= 3.48D-14 2.22D-09 XBig12= 9.71D-07 1.20D-04. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 40 vectors produced by pass 6 Test12= 3.48D-14 2.22D-09 XBig12= 5.78D-09 7.47D-06. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 20 vectors produced by pass 7 Test12= 3.48D-14 2.22D-09 XBig12= 3.18D-11 5.58D-07. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 3.48D-14 2.22D-09 XBig12= 1.57D-13 3.80D-08. 2 vectors produced by pass 9 Test12= 3.48D-14 2.22D-09 XBig12= 1.68D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 318 with 45 vectors. Isotropic polarizability for W= 0.000000 96.56 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.39423 -63.38207 -57.20266 -57.20020 -57.19999 Alpha occ. eigenvalues -- -19.67157 -19.66930 -15.01031 -10.63799 -10.62897 Alpha occ. eigenvalues -- -10.58691 -10.58357 -10.58260 -10.57910 -9.04647 Alpha occ. eigenvalues -- -6.86994 -6.86059 -6.85991 -2.90385 -2.90056 Alpha occ. eigenvalues -- -2.89988 -2.89127 -2.89126 -1.38496 -1.19798 Alpha occ. eigenvalues -- -1.02573 -0.93139 -0.92453 -0.85353 -0.80453 Alpha occ. eigenvalues -- -0.73186 -0.69970 -0.65884 -0.63939 -0.61548 Alpha occ. eigenvalues -- -0.59756 -0.56342 -0.54603 -0.51441 -0.49648 Alpha occ. eigenvalues -- -0.46911 -0.44391 -0.40977 -0.40081 -0.39931 Alpha occ. eigenvalues -- -0.39061 -0.35635 -0.34833 -0.32339 Alpha virt. eigenvalues -- -0.05267 -0.01570 0.01434 0.02037 0.06809 Alpha virt. eigenvalues -- 0.08866 0.11386 0.12616 0.15689 0.17029 Alpha virt. eigenvalues -- 0.20757 0.21920 0.23031 0.26074 0.27146 Alpha virt. eigenvalues -- 0.27396 0.27815 0.29436 0.30314 0.31693 Alpha virt. eigenvalues -- 0.31872 0.33378 0.34160 0.34658 0.35206 Alpha virt. eigenvalues -- 0.36432 0.37934 0.38979 0.40388 0.41123 Alpha virt. eigenvalues -- 0.41606 0.41868 0.43531 0.44818 0.45793 Alpha virt. eigenvalues -- 0.46648 0.47534 0.49014 0.50856 0.51135 Alpha virt. eigenvalues -- 0.53187 0.54918 0.55730 0.57328 0.58507 Alpha virt. eigenvalues -- 0.59272 0.60573 0.62404 0.63066 0.64202 Alpha virt. eigenvalues -- 0.65886 0.67961 0.69085 0.70640 0.71625 Alpha virt. eigenvalues -- 0.73160 0.74176 0.75330 0.75720 0.78154 Alpha virt. eigenvalues -- 0.79194 0.80679 0.81542 0.84215 0.85319 Alpha virt. eigenvalues -- 0.86240 0.86819 0.88098 0.89433 0.92777 Alpha virt. eigenvalues -- 0.94180 0.95596 0.96731 0.99728 1.01080 Alpha virt. eigenvalues -- 1.02242 1.05504 1.06280 1.08567 1.09670 Alpha virt. eigenvalues -- 1.14232 1.15316 1.16759 1.19594 1.22094 Alpha virt. eigenvalues -- 1.23467 1.24775 1.26338 1.27017 1.29722 Alpha virt. eigenvalues -- 1.30364 1.33208 1.33585 1.37052 1.39228 Alpha virt. eigenvalues -- 1.40314 1.42966 1.44138 1.44599 1.46107 Alpha virt. eigenvalues -- 1.47279 1.48836 1.49708 1.50563 1.52223 Alpha virt. eigenvalues -- 1.53785 1.55876 1.58595 1.60484 1.62968 Alpha virt. eigenvalues -- 1.64287 1.65555 1.66926 1.68431 1.72409 Alpha virt. eigenvalues -- 1.74335 1.77310 1.78557 1.82660 1.84592 Alpha virt. eigenvalues -- 1.85212 1.87713 1.88976 1.92002 1.92076 Alpha virt. eigenvalues -- 1.96452 1.97534 1.99826 2.01468 2.01902 Alpha virt. eigenvalues -- 2.03536 2.08210 2.14016 2.15243 2.16421 Alpha virt. eigenvalues -- 2.17441 2.18287 2.22367 2.23454 2.24174 Alpha virt. eigenvalues -- 2.25710 2.28093 2.30234 2.31849 2.37488 Alpha virt. eigenvalues -- 2.38842 2.39181 2.41600 2.42898 2.44310 Alpha virt. eigenvalues -- 2.45308 2.51511 2.52180 2.52427 2.56383 Alpha virt. eigenvalues -- 2.58809 2.63357 2.64276 2.65839 2.67837 Alpha virt. eigenvalues -- 2.69302 2.71110 2.73130 2.73587 2.76621 Alpha virt. eigenvalues -- 2.78291 2.79447 2.81617 2.84107 2.87469 Alpha virt. eigenvalues -- 2.89164 2.91698 2.92393 2.95235 2.96471 Alpha virt. eigenvalues -- 2.97269 2.99094 3.00120 3.00764 3.01721 Alpha virt. eigenvalues -- 3.03813 3.05835 3.08130 3.08527 3.09949 Alpha virt. eigenvalues -- 3.10725 3.11659 3.12679 3.14006 3.14775 Alpha virt. eigenvalues -- 3.18234 3.22381 3.23595 3.26658 3.27762 Alpha virt. eigenvalues -- 3.30294 3.31723 3.32879 3.33469 3.34373 Alpha virt. eigenvalues -- 3.36246 3.37628 3.40114 3.41895 3.47034 Alpha virt. eigenvalues -- 3.51761 3.59164 3.59990 3.60678 3.61201 Alpha virt. eigenvalues -- 3.64450 3.67494 3.70325 3.70898 3.73162 Alpha virt. eigenvalues -- 3.74385 3.75152 3.76343 3.78161 3.79731 Alpha virt. eigenvalues -- 3.79968 3.84034 3.84396 3.86564 3.88904 Alpha virt. eigenvalues -- 3.90613 3.93665 3.97799 3.98204 4.00272 Alpha virt. eigenvalues -- 4.03796 4.04357 4.05823 4.07282 4.09627 Alpha virt. eigenvalues -- 4.10735 4.13378 4.15925 4.17546 4.19087 Alpha virt. eigenvalues -- 4.20941 4.22465 4.23343 4.25678 4.26712 Alpha virt. eigenvalues -- 4.27188 4.28612 4.29576 4.33507 4.38378 Alpha virt. eigenvalues -- 4.42248 4.46940 4.49501 4.52145 4.55105 Alpha virt. eigenvalues -- 4.57414 4.58647 4.62411 4.65001 4.65510 Alpha virt. eigenvalues -- 4.66346 4.71039 4.72507 4.74878 4.77901 Alpha virt. eigenvalues -- 4.81870 4.84473 4.90239 4.92684 4.94042 Alpha virt. eigenvalues -- 4.95870 4.99633 5.02867 5.07128 5.14366 Alpha virt. eigenvalues -- 5.15880 5.16773 5.18681 5.21511 5.26931 Alpha virt. eigenvalues -- 5.28529 5.31755 5.36095 5.39330 5.44573 Alpha virt. eigenvalues -- 5.53074 5.59634 5.61510 5.65727 5.74630 Alpha virt. eigenvalues -- 5.80675 5.92019 5.92939 6.03836 6.19786 Alpha virt. eigenvalues -- 6.27795 6.33478 6.34877 6.36467 6.40035 Alpha virt. eigenvalues -- 6.49213 6.59039 6.59839 6.64101 6.81831 Alpha virt. eigenvalues -- 6.85823 6.89928 7.04733 7.11740 7.20175 Alpha virt. eigenvalues -- 7.47260 8.02494 9.40264 11.96132 12.34736 Alpha virt. eigenvalues -- 12.77497 12.81893 13.13158 13.93959 15.39386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130818 0.432577 -0.048721 -0.035394 -0.023281 0.296868 2 C 0.432577 5.019412 0.487201 -0.061855 -0.029258 -0.054592 3 C -0.048721 0.487201 4.893428 0.487126 -0.062102 -0.032904 4 C -0.035394 -0.061855 0.487126 4.956158 0.471428 -0.075192 5 C -0.023281 -0.029258 -0.062102 0.471428 4.976982 0.384892 6 C 0.296868 -0.054592 -0.032904 -0.075192 0.384892 5.454697 7 N -0.028087 0.004452 -0.000360 0.005254 -0.026562 0.208953 8 O 0.004538 -0.000039 -0.000016 0.001445 0.017351 -0.096891 9 O -0.000976 0.002219 -0.000135 -0.000192 0.000614 -0.055859 10 H 0.006933 -0.000923 0.005901 -0.033995 0.428624 -0.060341 11 H -0.001803 0.006990 -0.051535 0.436286 -0.048947 0.009175 12 H 0.008949 -0.051679 0.435644 -0.050633 0.008042 -0.002498 13 H -0.060125 0.425624 -0.039834 0.005637 -0.001168 0.011196 14 Br 0.339304 -0.081603 0.006289 -0.000117 0.004193 -0.078901 7 8 9 10 11 12 1 C -0.028087 0.004538 -0.000976 0.006933 -0.001803 0.008949 2 C 0.004452 -0.000039 0.002219 -0.000923 0.006990 -0.051679 3 C -0.000360 -0.000016 -0.000135 0.005901 -0.051535 0.435644 4 C 0.005254 0.001445 -0.000192 -0.033995 0.436286 -0.050633 5 C -0.026562 0.017351 0.000614 0.428624 -0.048947 0.008042 6 C 0.208953 -0.096891 -0.055859 -0.060341 0.009175 -0.002498 7 N 5.583933 0.464274 0.452558 -0.004597 -0.000146 0.000011 8 O 0.464274 7.983380 -0.113395 0.013411 -0.000017 -0.000001 9 O 0.452558 -0.113395 7.984995 0.000256 0.000010 -0.000002 10 H -0.004597 0.013411 0.000256 0.508078 -0.007953 -0.000144 11 H -0.000146 -0.000017 0.000010 -0.007953 0.546935 -0.007432 12 H 0.000011 -0.000001 -0.000002 -0.000144 -0.007432 0.550252 13 H -0.000113 0.000008 0.000069 0.000037 -0.000185 -0.007643 14 Br -0.001246 0.000296 -0.014738 -0.000207 0.000047 -0.000326 13 14 1 C -0.060125 0.339304 2 C 0.425624 -0.081603 3 C -0.039834 0.006289 4 C 0.005637 -0.000117 5 C -0.001168 0.004193 6 C 0.011196 -0.078901 7 N -0.000113 -0.001246 8 O 0.000008 0.000296 9 O 0.000069 -0.014738 10 H 0.000037 -0.000207 11 H -0.000185 0.000047 12 H -0.007643 -0.000326 13 H 0.520931 0.002185 14 Br 0.002185 34.845595 Mulliken charges: 1 1 C -0.021600 2 C -0.098526 3 C -0.079984 4 C -0.105955 5 C -0.100808 6 C 0.091397 7 N 0.341677 8 O -0.274345 9 O -0.255424 10 H 0.144920 11 H 0.118575 12 H 0.117460 13 H 0.143383 14 Br -0.020771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021600 2 C 0.044857 3 C 0.037477 4 C 0.012620 5 C 0.044112 6 C 0.091397 7 N 0.341677 8 O -0.274345 9 O -0.255424 14 Br -0.020771 APT charges: 1 1 C 0.316402 2 C -0.170248 3 C 0.051505 4 C -0.079452 5 C -0.038172 6 C -0.075708 7 N 1.181923 8 O -0.679350 9 O -0.645735 10 H 0.093668 11 H 0.059447 12 H 0.052647 13 H 0.074513 14 Br -0.141440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.316402 2 C -0.095735 3 C 0.104153 4 C -0.020005 5 C 0.055496 6 C -0.075708 7 N 1.181923 8 O -0.679350 9 O -0.645735 14 Br -0.141440 Electronic spatial extent (au): = 1854.9608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5571 Y= -4.0919 Z= 0.0668 Tot= 4.8256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3699 YY= -71.8933 ZZ= -72.2592 XY= 2.2762 XZ= -2.1661 YZ= 0.4797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8042 YY= -3.7192 ZZ= -4.0851 XY= 2.2762 XZ= -2.1661 YZ= 0.4797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.4920 YYY= -40.1038 ZZZ= -2.3744 XYY= 12.6841 XXY= -5.9827 XXZ= 0.6256 XZZ= 23.9198 YZZ= 3.4588 YYZ= 2.3504 XYZ= -4.5515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1007.2274 YYYY= -976.3985 ZZZZ= -107.4688 XXXY= -14.8236 XXXZ= -6.5304 YYYX= 0.9025 YYYZ= 9.8658 ZZZX= -1.0210 ZZZY= 1.7462 XXYY= -334.1560 XXZZ= -225.3643 YYZZ= -188.5136 XXYZ= 2.3081 YYXZ= -12.5158 ZZXY= -15.6891 N-N= 7.558115785742D+02 E-N=-8.682165189777D+03 KE= 3.005015301043D+03 Exact polarizability: 127.788 4.360 108.195 3.395 -2.085 53.709 Approx polarizability: 169.979 1.355 141.862 10.418 -4.338 82.093 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 --- -8.5654 -0.0099 -0.0076 -0.0050 6.4160 11.7553 Low frequencies --- 53.2629 122.4164 177.7756 Diagonal vibrational polarizability: 6.2395189 6.7173421 6.5232604 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 -- 53.1891 122.3950 177.7722 Red. masses -- 16.2861 4.7723 17.6416 Frc consts -- 0.0271 0.0421 0.3285 IR Inten -- 0.1813 0.6818 1.3252 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.01 0.00 0.09 -0.07 -0.12 0.14 2 6 0.02 0.04 -0.04 0.02 0.00 0.30 -0.05 -0.13 0.09 3 6 0.02 0.01 -0.09 0.01 0.00 0.19 -0.06 -0.09 -0.06 4 6 0.01 0.00 -0.08 0.00 -0.01 -0.18 -0.05 -0.07 -0.12 5 6 0.00 0.00 -0.05 0.00 -0.01 -0.29 -0.04 -0.06 0.01 6 6 0.00 0.04 -0.04 0.00 0.00 -0.10 -0.04 -0.12 0.13 7 7 -0.07 0.08 -0.06 -0.01 0.01 0.04 0.23 -0.22 0.00 8 8 -0.50 0.16 0.45 -0.01 0.10 0.15 0.29 -0.13 0.06 9 8 0.32 0.03 -0.58 -0.03 -0.08 0.09 0.46 -0.38 -0.25 10 1 -0.01 0.00 -0.04 0.00 -0.01 -0.46 -0.02 -0.05 -0.03 11 1 0.01 -0.01 -0.10 0.00 -0.01 -0.32 -0.05 -0.06 -0.27 12 1 0.04 0.01 -0.12 0.02 0.00 0.36 -0.10 -0.08 -0.16 13 1 0.03 0.05 -0.03 0.02 0.00 0.50 -0.05 -0.13 0.11 14 35 0.04 -0.08 0.09 0.00 -0.01 -0.06 -0.14 0.24 0.01 4 5 6 A A A Frequencies -- 200.3913 283.7392 323.6540 Red. masses -- 6.4136 7.4843 9.6150 Frc consts -- 0.1517 0.3550 0.5934 IR Inten -- 0.2282 0.3211 1.9473 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.31 0.03 -0.15 -0.01 0.05 -0.22 -0.13 2 6 0.01 0.01 0.18 -0.20 -0.07 0.01 0.00 -0.21 -0.09 3 6 0.00 0.01 -0.18 -0.26 0.14 0.02 0.00 -0.06 0.10 4 6 0.00 0.01 -0.25 -0.17 0.21 -0.01 0.17 0.08 0.01 5 6 0.02 0.01 0.10 0.03 0.10 -0.03 0.29 0.02 -0.14 6 6 0.02 0.02 0.32 0.05 -0.13 -0.02 0.28 -0.08 -0.09 7 7 0.00 0.03 0.08 -0.03 -0.16 0.00 0.17 0.02 0.03 8 8 -0.06 -0.15 -0.08 -0.17 -0.23 0.04 -0.10 -0.14 0.09 9 8 0.03 0.23 -0.03 -0.07 -0.06 0.01 0.05 0.36 0.08 10 1 0.02 0.01 0.06 0.21 0.22 -0.04 0.34 0.05 -0.20 11 1 0.00 0.02 -0.57 -0.19 0.34 -0.01 0.16 0.23 0.09 12 1 -0.01 0.01 -0.45 -0.37 0.18 0.04 -0.16 0.01 0.27 13 1 0.01 0.01 0.19 -0.37 -0.21 0.03 -0.04 -0.24 -0.10 14 35 0.00 -0.03 -0.05 0.14 0.07 -0.01 -0.14 0.02 0.01 7 8 9 A A A Frequencies -- 421.8151 427.0514 487.5353 Red. masses -- 4.1381 9.1622 4.0931 Frc consts -- 0.4338 0.9845 0.5732 IR Inten -- 1.2314 3.4312 5.0902 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.00 0.10 0.18 0.03 0.02 -0.05 0.37 2 6 0.03 -0.06 0.22 0.23 0.20 -0.05 -0.01 -0.05 -0.07 3 6 0.01 0.01 -0.19 0.26 0.27 0.02 -0.02 -0.01 -0.11 4 6 0.07 0.06 -0.01 0.17 0.20 0.01 0.03 0.02 0.23 5 6 0.11 0.04 0.22 0.04 0.20 -0.06 0.06 0.00 -0.18 6 6 0.09 -0.03 -0.20 0.02 0.04 0.03 0.04 -0.02 -0.01 7 7 0.00 -0.01 -0.13 -0.05 -0.20 0.01 -0.02 0.02 -0.07 8 8 -0.04 0.10 0.02 -0.15 -0.30 -0.02 -0.01 0.09 0.00 9 8 -0.10 -0.09 0.02 -0.04 -0.25 0.02 -0.05 -0.05 -0.01 10 1 0.14 0.06 0.52 0.09 0.23 -0.13 0.07 0.01 -0.46 11 1 0.07 0.10 0.01 0.19 0.06 0.04 0.03 0.06 0.41 12 1 -0.06 0.04 -0.42 0.26 0.27 0.04 -0.07 0.00 -0.40 13 1 0.01 -0.09 0.48 0.24 0.21 -0.13 -0.03 -0.06 -0.41 14 35 -0.03 0.01 0.00 -0.09 -0.03 0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 587.2463 661.5726 723.8172 Red. masses -- 5.1579 6.4717 5.4445 Frc consts -- 1.0480 1.6689 1.6806 IR Inten -- 0.5460 7.8390 7.5125 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.01 0.16 0.17 0.04 0.07 -0.02 0.26 2 6 0.02 -0.14 -0.15 -0.18 0.33 -0.03 0.07 0.03 -0.15 3 6 0.00 0.00 0.20 -0.14 -0.06 0.05 0.07 0.13 0.16 4 6 0.11 0.07 -0.17 -0.12 -0.11 -0.04 -0.16 -0.03 -0.16 5 6 0.13 0.05 0.12 0.29 -0.28 0.04 -0.12 -0.02 0.15 6 6 0.06 -0.03 0.25 0.22 0.06 -0.01 -0.03 -0.11 -0.22 7 7 -0.14 0.05 -0.05 0.01 0.01 -0.04 0.15 -0.08 -0.17 8 8 0.00 0.19 -0.06 -0.05 -0.02 -0.03 0.03 0.01 0.10 9 8 -0.11 -0.15 -0.06 0.00 -0.10 0.03 -0.03 0.11 0.03 10 1 0.18 0.08 -0.06 0.35 -0.24 0.03 -0.04 0.04 0.36 11 1 0.09 0.13 -0.52 -0.16 0.23 -0.13 -0.14 -0.21 -0.29 12 1 -0.14 0.06 0.35 0.17 -0.19 0.04 0.18 0.09 0.21 13 1 -0.02 -0.16 -0.37 -0.18 0.34 -0.13 -0.02 -0.04 -0.50 14 35 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 731.9905 774.7617 825.5653 Red. masses -- 6.4453 1.5944 2.8828 Frc consts -- 2.0347 0.5639 1.1576 IR Inten -- 11.5554 62.6339 7.1802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.09 0.16 -0.03 0.02 -0.09 0.02 -0.02 0.03 2 6 -0.13 -0.03 -0.08 -0.01 0.01 0.06 0.01 -0.02 0.04 3 6 -0.08 -0.28 0.08 0.00 -0.02 0.04 0.00 0.01 0.10 4 6 0.26 0.00 -0.10 0.00 -0.01 0.08 0.02 0.01 0.02 5 6 0.00 0.14 0.06 -0.02 0.01 0.03 0.03 0.00 0.03 6 6 -0.03 0.25 -0.14 -0.01 0.01 0.05 0.00 0.00 -0.22 7 7 0.11 0.04 -0.06 0.09 -0.02 -0.11 -0.15 0.05 0.22 8 8 -0.13 -0.11 -0.03 -0.03 0.00 0.03 0.04 -0.03 -0.06 9 8 0.05 -0.08 0.09 -0.02 0.00 0.04 0.06 0.00 -0.05 10 1 -0.29 -0.06 0.34 -0.04 -0.01 -0.49 0.04 0.00 0.07 11 1 0.25 0.14 -0.04 -0.01 -0.03 -0.58 0.01 0.03 -0.46 12 1 -0.24 -0.21 0.20 0.00 -0.02 -0.55 -0.05 0.02 -0.59 13 1 0.12 0.18 -0.23 0.01 0.03 -0.27 -0.02 -0.03 -0.53 14 35 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 894.4117 918.3855 1007.3401 Red. masses -- 10.5994 1.4118 1.3683 Frc consts -- 4.9958 0.7016 0.8181 IR Inten -- 36.6742 0.1022 2.6550 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 0.00 0.00 0.00 0.05 0.00 0.00 0.02 2 6 0.14 -0.18 -0.01 -0.01 0.00 -0.11 -0.01 0.00 -0.10 3 6 0.06 0.17 -0.01 0.00 0.00 -0.04 0.01 0.01 0.07 4 6 -0.26 -0.05 0.01 0.01 0.00 0.06 0.00 0.00 0.06 5 6 -0.06 -0.08 0.01 0.00 0.00 0.10 0.00 -0.01 -0.11 6 6 0.05 0.07 0.00 0.00 0.00 -0.07 0.00 0.01 0.04 7 7 0.14 0.40 0.00 -0.02 0.00 0.04 0.01 -0.01 -0.02 8 8 -0.33 0.01 -0.25 0.01 -0.01 0.00 0.00 0.01 0.00 9 8 0.27 -0.20 0.25 0.01 0.00 -0.01 -0.01 0.00 0.00 10 1 -0.03 -0.05 -0.07 0.02 0.00 -0.56 -0.05 -0.03 0.63 11 1 -0.24 -0.26 -0.03 0.00 0.00 -0.42 0.00 0.00 -0.35 12 1 0.10 0.15 0.03 0.00 0.00 0.28 0.00 0.01 -0.39 13 1 -0.04 -0.34 0.05 0.01 -0.01 0.63 -0.02 -0.03 0.53 14 35 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1033.2535 1066.0919 1081.0837 Red. masses -- 1.3320 7.0715 2.3327 Frc consts -- 0.8379 4.7354 1.6063 IR Inten -- 0.3118 34.4455 0.2722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.45 -0.02 -0.01 0.03 -0.06 0.00 2 6 0.00 0.00 -0.06 -0.07 0.14 0.00 -0.16 0.08 0.01 3 6 0.00 -0.01 0.11 -0.09 -0.30 0.00 0.02 0.16 -0.01 4 6 0.00 0.00 -0.11 0.07 0.00 0.01 0.21 -0.04 -0.01 5 6 0.00 0.01 0.05 -0.22 0.31 -0.02 -0.03 -0.07 0.01 6 6 0.00 -0.01 0.00 0.00 -0.22 0.01 -0.03 -0.06 0.00 7 7 0.00 0.00 0.00 0.01 0.06 0.01 0.01 0.02 0.00 8 8 0.00 0.00 0.00 -0.06 0.04 -0.06 -0.02 0.01 -0.01 9 8 0.00 0.00 0.00 0.06 -0.01 0.05 0.02 0.00 0.02 10 1 0.02 0.02 -0.34 -0.03 0.47 0.08 -0.38 -0.33 -0.04 11 1 0.01 0.00 0.59 0.07 -0.16 -0.07 0.27 -0.36 0.02 12 1 0.00 -0.01 -0.62 0.11 -0.40 0.02 -0.10 0.23 0.02 13 1 0.00 0.00 0.35 -0.13 0.08 0.03 -0.56 -0.22 -0.02 14 35 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1157.6055 1188.2282 1194.8240 Red. masses -- 1.6852 1.3410 1.7736 Frc consts -- 1.3305 1.1155 1.4918 IR Inten -- 3.7171 3.4945 2.0905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.08 0.00 0.00 -0.01 0.00 -0.07 -0.02 0.00 2 6 -0.07 0.08 0.00 -0.05 -0.04 0.00 0.00 0.05 0.00 3 6 0.05 0.02 0.00 0.07 -0.02 0.00 0.04 -0.01 0.00 4 6 0.00 -0.05 0.01 -0.04 0.02 0.00 0.05 0.09 0.00 5 6 0.05 0.06 -0.01 -0.02 0.04 0.00 0.00 -0.07 0.00 6 6 -0.02 -0.08 0.00 0.07 0.09 0.00 -0.09 -0.17 0.00 7 7 0.00 0.02 0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 8 8 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.03 0.03 -0.03 9 8 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.01 0.03 10 1 0.58 0.44 0.05 -0.20 -0.08 -0.02 -0.10 -0.15 0.01 11 1 0.05 -0.43 -0.02 -0.07 0.17 0.01 -0.04 0.85 -0.01 12 1 0.42 -0.13 -0.01 0.71 -0.28 0.00 0.34 -0.13 0.00 13 1 -0.02 0.14 0.01 -0.45 -0.34 -0.01 0.12 0.15 0.00 14 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1291.6135 1335.1889 1472.5360 Red. masses -- 1.6032 4.5225 13.4809 Frc consts -- 1.5758 4.7502 17.2227 IR Inten -- 4.5228 7.2916 203.5102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.18 0.00 -0.06 0.18 0.00 0.00 -0.01 0.00 2 6 0.00 0.07 0.00 -0.22 -0.13 0.01 -0.01 0.04 0.00 3 6 -0.05 0.04 0.00 0.17 -0.05 0.00 0.05 -0.01 0.00 4 6 -0.03 -0.02 0.00 -0.04 0.23 0.00 0.00 -0.02 0.00 5 6 0.02 0.08 0.00 -0.15 -0.11 0.00 -0.04 0.01 -0.01 6 6 0.08 0.02 0.00 0.28 -0.14 0.00 -0.01 -0.14 0.00 7 7 -0.01 0.00 0.01 -0.01 0.00 0.02 0.19 0.67 0.00 8 8 0.01 0.00 0.00 0.00 0.03 -0.02 0.19 -0.35 0.22 9 8 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.33 -0.16 -0.23 10 1 -0.56 -0.33 -0.02 -0.13 -0.09 0.00 0.02 0.06 0.04 11 1 -0.02 -0.15 0.01 0.06 -0.53 0.01 -0.03 0.21 -0.01 12 1 0.22 -0.07 -0.01 -0.06 0.05 0.00 -0.19 0.09 0.01 13 1 0.49 0.45 0.01 0.46 0.40 -0.01 -0.04 0.02 0.01 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1487.8710 1516.3949 1655.0305 Red. masses -- 2.3685 2.5392 7.0765 Frc consts -- 3.0892 3.4401 11.4205 IR Inten -- 3.7549 28.1017 12.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.00 0.15 -0.06 0.00 0.08 -0.31 0.00 2 6 0.05 -0.10 0.00 -0.14 -0.12 0.00 0.01 0.18 0.00 3 6 -0.17 0.01 0.00 -0.04 0.11 0.00 0.20 -0.23 0.00 4 6 0.02 0.14 0.00 0.10 -0.03 0.00 -0.09 0.40 0.00 5 6 0.13 -0.02 0.00 -0.11 -0.11 0.00 0.01 -0.20 0.00 6 6 -0.15 -0.06 0.00 -0.07 0.16 0.00 -0.20 0.21 0.00 7 7 0.01 0.03 -0.02 0.00 0.01 -0.02 -0.08 0.03 -0.09 8 8 0.01 -0.02 0.01 0.01 -0.02 0.02 0.03 -0.05 0.04 9 8 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.02 0.04 10 1 -0.12 -0.23 0.01 0.45 0.30 0.00 0.20 -0.10 0.00 11 1 0.13 -0.62 0.00 0.09 0.24 -0.01 0.02 -0.49 0.00 12 1 0.55 -0.29 -0.01 0.37 -0.03 -0.01 -0.33 -0.04 0.01 13 1 0.13 -0.06 0.00 0.49 0.36 -0.01 -0.23 0.03 0.00 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1666.3078 1713.4342 3195.1320 Red. masses -- 6.6824 12.8083 1.0890 Frc consts -- 10.9318 22.1552 6.5502 IR Inten -- 25.0171 327.9613 1.7023 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.08 0.00 0.12 -0.04 0.00 0.00 0.00 0.00 2 6 -0.30 -0.15 0.01 -0.12 -0.03 0.00 -0.01 0.02 0.00 3 6 0.30 0.00 -0.01 0.15 -0.05 0.00 -0.03 -0.07 0.00 4 6 -0.15 -0.15 0.00 -0.08 0.07 0.00 0.03 0.01 0.00 5 6 0.31 0.21 0.00 0.14 0.00 0.00 0.00 0.00 0.00 6 6 -0.24 -0.03 0.00 -0.23 0.07 -0.02 0.00 0.00 0.00 7 7 -0.12 0.02 -0.11 0.56 -0.16 0.43 0.00 0.00 0.00 8 8 0.03 -0.05 0.04 -0.17 0.20 -0.17 0.00 0.00 0.00 9 8 0.07 0.02 0.06 -0.28 -0.06 -0.20 0.00 0.00 0.00 10 1 -0.33 -0.24 0.00 -0.07 -0.18 -0.01 0.03 -0.04 0.00 11 1 -0.22 0.14 0.00 -0.07 -0.12 0.00 -0.33 -0.05 0.01 12 1 -0.28 0.26 0.00 -0.15 0.07 0.00 0.34 0.84 -0.01 13 1 0.23 0.26 0.00 0.07 0.13 0.00 0.15 -0.20 -0.01 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3216.9235 3223.3598 3244.4303 Red. masses -- 1.0928 1.0955 1.0944 Frc consts -- 6.6631 6.7062 6.7873 IR Inten -- 1.2983 0.8546 2.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.05 0.06 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.01 0.03 0.00 0.00 0.00 0.00 4 6 -0.08 -0.01 0.00 0.02 0.00 0.00 0.02 0.01 0.00 5 6 0.01 -0.01 0.00 -0.01 0.01 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 -0.12 0.16 0.00 0.06 -0.08 0.00 -0.57 0.79 -0.01 11 1 0.88 0.11 -0.02 -0.23 -0.03 0.00 -0.22 -0.03 0.00 12 1 0.09 0.23 0.00 -0.13 -0.31 0.00 -0.01 -0.03 0.00 13 1 0.21 -0.27 -0.01 0.55 -0.71 -0.02 0.03 -0.03 0.00 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Molecular mass: 200.94254 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1424.421891972.731743286.80084 X 0.99463 0.10349 0.00134 Y -0.10349 0.99463 -0.00159 Z -0.00149 0.00144 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) 0.06081 0.04391 0.02635 Rotational constants (GHZ): 1.26700 0.91484 0.54909 Zero-point vibrational energy 247399.4 (Joules/Mol) 59.12986 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 176.10 255.77 288.32 408.24 (Kelvin) 465.67 606.90 614.43 701.45 844.92 951.85 1041.41 1053.17 1114.71 1187.80 1286.86 1321.35 1449.34 1486.62 1533.87 1555.44 1665.53 1709.59 1719.08 1858.34 1921.04 2118.65 2140.71 2181.75 2381.22 2397.44 2465.25 4597.08 4628.43 4637.69 4668.01 Zero-point correction= 0.094229 (Hartree/Particle) Thermal correction to Energy= 0.102362 Thermal correction to Enthalpy= 0.103307 Thermal correction to Gibbs Free Energy= 0.059355 Sum of electronic and zero-point Energies= -3010.269109 Sum of electronic and thermal Energies= -3010.260976 Sum of electronic and thermal Enthalpies= -3010.260032 Sum of electronic and thermal Free Energies= -3010.303983 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.233 29.433 92.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.798 Rotational 0.889 2.981 30.602 Vibrational 62.456 23.471 20.102 Vibration 1 0.596 1.976 4.695 Vibration 2 0.610 1.930 3.062 Vibration 3 0.628 1.870 2.352 Vibration 4 0.638 1.839 2.130 Vibration 5 0.682 1.704 1.511 Vibration 6 0.708 1.628 1.292 Vibration 7 0.784 1.423 0.886 Vibration 8 0.789 1.411 0.868 Vibration 9 0.843 1.278 0.690 Vibration 10 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.499416D-27 -27.301537 -62.864112 Total V=0 0.109876D+17 16.040903 36.935545 Vib (Bot) 0.410028D-41 -41.387187 -95.297519 Vib (Bot) 1 0.388533D+01 0.589428 1.357208 Vib (Bot) 2 0.166872D+01 0.222384 0.512058 Vib (Bot) 3 0.113068D+01 0.053341 0.122823 Vib (Bot) 4 0.994881D+00 -0.002229 -0.005132 Vib (Bot) 5 0.676257D+00 -0.169888 -0.391182 Vib (Bot) 6 0.579539D+00 -0.236917 -0.545522 Vib (Bot) 7 0.415693D+00 -0.381227 -0.877808 Vib (Bot) 8 0.408941D+00 -0.388339 -0.894184 Vib (Bot) 9 0.340821D+00 -0.467474 -1.076398 Vib (Bot) 10 0.257600D+00 -0.589054 -1.356346 Vib (V=0) 0.902098D+02 1.955254 4.502138 Vib (V=0) 1 0.441737D+01 0.645164 1.485545 Vib (V=0) 2 0.224202D+01 0.350639 0.807377 Vib (V=0) 3 0.173630D+01 0.239626 0.551759 Vib (V=0) 4 0.161346D+01 0.207758 0.478380 Vib (V=0) 5 0.134103D+01 0.127437 0.293434 Vib (V=0) 6 0.126542D+01 0.102234 0.235403 Vib (V=0) 7 0.115023D+01 0.060785 0.139963 Vib (V=0) 8 0.114594D+01 0.059160 0.136221 Vib (V=0) 9 0.110511D+01 0.043406 0.099945 Vib (V=0) 10 0.106246D+01 0.026311 0.060584 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111960D+09 8.049063 18.533653 Rotational 0.108789D+07 6.036586 13.899754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030474 -0.000012670 0.000022863 2 6 0.000022511 -0.000015965 0.000048364 3 6 -0.000024974 0.000008138 -0.000002886 4 6 0.000032744 0.000025537 -0.000032002 5 6 0.000020603 0.000012422 0.000090882 6 6 -0.000027319 -0.000000806 -0.000133818 7 7 0.000002605 -0.000021510 -0.000042982 8 8 -0.000106477 -0.000039873 0.000016764 9 8 0.000046989 0.000051083 0.000068401 10 1 -0.000014052 0.000034941 -0.000015780 11 1 0.000003226 0.000039227 -0.000010643 12 1 0.000023216 0.000010396 -0.000002560 13 1 0.000014133 -0.000030457 0.000005760 14 35 -0.000023679 -0.000060464 -0.000012365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133818 RMS 0.000040879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105174 RMS 0.000025302 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 --- 0.00360 0.01519 0.01833 0.01866 0.02092 Eigenvalues --- 0.02372 0.02595 0.02798 0.02920 0.03317 Eigenvalues --- 0.10920 0.11406 0.12114 0.12214 0.12343 Eigenvalues --- 0.15998 0.18125 0.19187 0.19265 0.23224 Eigenvalues --- 0.23717 0.25653 0.26966 0.36037 0.36410 Eigenvalues --- 0.36587 0.36868 0.37931 0.39931 0.44600 Eigenvalues --- 0.47113 0.49151 0.53167 0.55898 0.65576 Eigenvalues --- 0.86821 Angle between quadratic step and forces= 68.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026985 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62565 0.00003 0.00000 0.00007 0.00007 2.62572 R2 2.62501 -0.00001 0.00000 -0.00002 -0.00002 2.62500 R3 3.55870 0.00003 0.00000 0.00015 0.00015 3.55886 R4 2.61736 -0.00002 0.00000 -0.00008 -0.00008 2.61728 R5 2.04117 -0.00001 0.00000 -0.00002 -0.00002 2.04115 R6 2.62223 0.00001 0.00000 0.00006 0.00006 2.62229 R7 2.04303 0.00000 0.00000 -0.00001 -0.00001 2.04302 R8 2.61224 -0.00002 0.00000 -0.00010 -0.00010 2.61214 R9 2.04139 0.00000 0.00000 -0.00001 -0.00001 2.04138 R10 2.61766 0.00006 0.00000 0.00015 0.00015 2.61781 R11 2.04109 -0.00001 0.00000 0.00000 0.00000 2.04110 R12 2.78785 -0.00005 0.00000 -0.00020 -0.00020 2.78765 R13 2.28833 -0.00009 0.00000 -0.00011 -0.00011 2.28822 R14 2.28021 -0.00011 0.00000 -0.00011 -0.00011 2.28009 A1 2.06427 0.00002 0.00000 0.00011 0.00011 2.06438 A2 2.05648 0.00002 0.00000 0.00003 0.00003 2.05651 A3 2.16128 -0.00004 0.00000 -0.00013 -0.00013 2.16115 A4 2.10384 0.00000 0.00000 -0.00002 -0.00002 2.10382 A5 2.07431 0.00000 0.00000 -0.00004 -0.00004 2.07427 A6 2.10502 0.00000 0.00000 0.00006 0.00006 2.10509 A7 2.10324 0.00000 0.00000 -0.00001 -0.00001 2.10323 A8 2.08119 0.00001 0.00000 0.00007 0.00007 2.08126 A9 2.09872 -0.00001 0.00000 -0.00007 -0.00007 2.09866 A10 2.08528 0.00000 0.00000 -0.00001 -0.00001 2.08526 A11 2.10443 0.00000 0.00000 -0.00003 -0.00003 2.10440 A12 2.09347 0.00000 0.00000 0.00004 0.00004 2.09351 A13 2.08906 0.00002 0.00000 0.00011 0.00011 2.08917 A14 2.12660 0.00000 0.00000 0.00003 0.00003 2.12662 A15 2.06752 -0.00002 0.00000 -0.00014 -0.00014 2.06739 A16 2.12024 -0.00003 0.00000 -0.00019 -0.00019 2.12006 A17 2.13842 -0.00003 0.00000 -0.00004 -0.00004 2.13839 A18 2.02449 0.00007 0.00000 0.00022 0.00022 2.02471 A19 2.03443 0.00003 0.00000 0.00006 0.00006 2.03449 A20 2.05486 -0.00003 0.00000 -0.00009 -0.00009 2.05477 A21 2.19341 0.00000 0.00000 0.00003 0.00003 2.19344 D1 -0.01693 0.00000 0.00000 -0.00009 -0.00009 -0.01702 D2 3.12112 0.00000 0.00000 -0.00003 -0.00003 3.12109 D3 -3.10908 -0.00001 0.00000 -0.00026 -0.00026 -3.10933 D4 0.02897 0.00000 0.00000 -0.00020 -0.00020 0.02878 D5 -0.00714 0.00000 0.00000 0.00015 0.00015 -0.00700 D6 3.12545 0.00000 0.00000 0.00014 0.00014 3.12559 D7 3.08180 0.00001 0.00000 0.00033 0.00033 3.08214 D8 -0.06879 0.00001 0.00000 0.00033 0.00033 -0.06846 D9 0.02092 0.00000 0.00000 -0.00004 -0.00004 0.02087 D10 -3.12917 0.00000 0.00000 0.00001 0.00001 -3.12916 D11 -3.11707 0.00000 0.00000 -0.00011 -0.00011 -3.11718 D12 0.01603 0.00000 0.00000 -0.00005 -0.00005 0.01597 D13 -0.00052 0.00000 0.00000 0.00012 0.00012 -0.00040 D14 3.13616 0.00000 0.00000 0.00012 0.00012 3.13628 D15 -3.13353 0.00000 0.00000 0.00006 0.00006 -3.13347 D16 0.00315 0.00000 0.00000 0.00006 0.00006 0.00321 D17 -0.02321 0.00000 0.00000 -0.00007 -0.00007 -0.02328 D18 3.12202 0.00000 0.00000 -0.00011 -0.00011 3.12191 D19 3.12327 0.00000 0.00000 -0.00007 -0.00007 3.12320 D20 -0.01469 0.00000 0.00000 -0.00011 -0.00011 -0.01480 D21 0.02735 0.00000 0.00000 -0.00007 -0.00007 0.02728 D22 -3.10580 0.00000 0.00000 -0.00007 -0.00007 -3.10586 D23 -3.11776 0.00000 0.00000 -0.00003 -0.00003 -3.11778 D24 0.03228 0.00000 0.00000 -0.00002 -0.00002 0.03226 D25 2.47563 -0.00001 0.00000 -0.00069 -0.00069 2.47494 D26 -0.69759 0.00002 0.00000 -0.00048 -0.00048 -0.69807 D27 -0.67451 -0.00002 0.00000 -0.00070 -0.00070 -0.67520 D28 2.43546 0.00001 0.00000 -0.00049 -0.00049 2.43497 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-5.400109D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3891 -DE/DX = 0.0 ! ! R3 R(1,14) 1.8832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.385 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0801 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3876 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0811 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3823 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0803 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3852 -DE/DX = 0.0001 ! ! R11 R(5,10) 1.0801 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4753 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2109 -DE/DX = -0.0001 ! ! R14 R(7,9) 1.2066 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.274 -DE/DX = 0.0 ! ! A2 A(2,1,14) 117.8278 -DE/DX = 0.0 ! ! A3 A(6,1,14) 123.8325 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5413 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.8494 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.609 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5067 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.2435 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.2481 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.4775 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.575 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.9469 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6943 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.845 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.4604 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.481 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.5227 -DE/DX = 0.0 ! ! A18 A(5,6,7) 115.9945 -DE/DX = 0.0001 ! ! A19 A(6,7,8) 116.5641 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.7346 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.6734 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.9701 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 178.8269 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.1369 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 1.6601 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.4093 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.075 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 176.5742 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) -3.9415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.1984 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.2884 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -178.595 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.9182 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0298 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.6886 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.5382 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.1803 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -1.3298 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 178.8788 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 178.95 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) -0.8415 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 1.5672 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -177.949 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) -178.6343 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 1.8495 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 141.8429 -DE/DX = 0.0 ! ! D26 D(1,6,7,9) -39.9691 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -38.6464 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 139.5416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RM062X\CC-pVTZ\C6H4Br1N1O2\ZDANOVSKAIA\25-M ay-2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-p VTZ Freq\\5. o-Br Nitrobenzene Opt+Vib\\0,1\C,-0.0017672553,-0.0265250 496,0.0040147712\C,0.0052340045,-0.0241913991,1.3934271801\C,1.2013951 482,0.0018043729,2.0911896181\C,2.411286601,0.0509292623,1.4135091532\ C,2.4163634328,0.0732705643,0.0313625137\C,1.2173958651,0.018522098,-0 .6602133031\N,1.3200338637,0.0001098317,-2.1317921975\O,2.176019989,0. 7012721661,-2.623749214\O,0.5745966055,-0.730160191,-2.737593833\H,3.3 347705523,0.1293486366,-0.5343206547\H,3.3447071929,0.0762944978,1.956 6836412\H,1.1826401766,-0.008602312,3.1721019636\H,-0.9380726,-0.03964 4733,1.9193914555\Br,-1.6714642512,-0.0084929935,-0.8667145038\\Versio 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 4 hours 28 minutes 28.2 seconds. File lengths (MBytes): RWF= 201 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 14:19:26 2016.