Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567398/Gau-15608.inp" -scrdir="/scratch/webmo-5066/567398/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15609. 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. m-nitro bromobenzene arenium [C6H5O2NBr(+1)] ----------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 Br 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 N 1 B11 2 A10 3 D9 0 O 12 B12 1 A11 2 D10 0 O 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.59694 B2 1.56115 B3 1.34053 B4 1.34284 B5 1.34275 B6 1.10412 B7 1.10425 B8 1.10408 B9 1.89794 B10 1.09167 B11 1.51615 B12 1.4 B13 1.4 B14 1.1157 A1 117.34608 A2 118.62952 A3 122.55259 A4 124.77035 A5 118.69175 A6 117.687 A7 119.43916 A8 119.82118 A9 120.43646 A10 111.33546 A11 110.3128 A12 118.53462 A13 107.7422 D1 -19.70073 D2 9.26226 D3 0.75372 D4 179.62597 D5 -179.45903 D6 -170.57185 D7 168.99758 D8 -148.8444 D9 -103.5282 D10 3.35951 D11 -172.92275 D12 136.69175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5969 estimate D2E/DX2 ! ! R2 R(1,6) 1.5087 estimate D2E/DX2 ! ! R3 R(1,12) 1.5162 estimate D2E/DX2 ! ! R4 R(1,15) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.5612 estimate D2E/DX2 ! ! R6 R(2,11) 1.0917 estimate D2E/DX2 ! ! R7 R(3,4) 1.3405 estimate D2E/DX2 ! ! R8 R(3,10) 1.8979 estimate D2E/DX2 ! ! R9 R(4,5) 1.3428 estimate D2E/DX2 ! ! R10 R(4,9) 1.1041 estimate D2E/DX2 ! ! R11 R(5,6) 1.3427 estimate D2E/DX2 ! ! R12 R(5,8) 1.1043 estimate D2E/DX2 ! ! R13 R(6,7) 1.1041 estimate D2E/DX2 ! ! R14 R(12,13) 1.4 estimate D2E/DX2 ! ! R15 R(12,14) 1.4 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.4641 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.3355 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.7422 estimate D2E/DX2 ! ! A4 A(6,1,12) 110.9637 estimate D2E/DX2 ! ! A5 A(6,1,15) 108.9982 estimate D2E/DX2 ! ! A6 A(12,1,15) 109.2541 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.3461 estimate D2E/DX2 ! ! A8 A(1,2,11) 120.4365 estimate D2E/DX2 ! ! A9 A(3,2,11) 121.0317 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.6295 estimate D2E/DX2 ! ! A11 A(2,3,10) 119.8212 estimate D2E/DX2 ! ! A12 A(4,3,10) 120.9623 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.5526 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.4392 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.0081 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.7703 estimate D2E/DX2 ! ! A17 A(4,5,8) 117.687 estimate D2E/DX2 ! ! A18 A(6,5,8) 117.5423 estimate D2E/DX2 ! ! A19 A(1,6,5) 125.1467 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.1558 estimate D2E/DX2 ! ! A21 A(5,6,7) 118.6918 estimate D2E/DX2 ! ! A22 A(1,12,13) 110.3128 estimate D2E/DX2 ! ! A23 A(1,12,14) 118.5346 estimate D2E/DX2 ! ! A24 A(13,12,14) 131.0208 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 18.8405 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -148.8444 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -103.5282 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 88.7869 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 136.6918 estimate D2E/DX2 ! ! D6 D(15,1,2,11) -30.9932 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -10.5318 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 170.3611 estimate D2E/DX2 ! ! D9 D(12,1,6,5) 112.0628 estimate D2E/DX2 ! ! D10 D(12,1,6,7) -67.0442 estimate D2E/DX2 ! ! D11 D(15,1,6,5) -127.5801 estimate D2E/DX2 ! ! D12 D(15,1,6,7) 53.3129 estimate D2E/DX2 ! ! D13 D(2,1,12,13) 3.3595 estimate D2E/DX2 ! ! D14 D(2,1,12,14) -172.9228 estimate D2E/DX2 ! ! D15 D(6,1,12,13) -117.5555 estimate D2E/DX2 ! ! D16 D(6,1,12,14) 66.1622 estimate D2E/DX2 ! ! D17 D(15,1,12,13) 122.2393 estimate D2E/DX2 ! ! D18 D(15,1,12,14) -54.043 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -19.7007 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 168.9976 estimate D2E/DX2 ! ! D21 D(11,2,3,4) 147.9067 estimate D2E/DX2 ! ! D22 D(11,2,3,10) -23.395 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 9.2623 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -170.5719 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -179.5391 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.6268 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.7537 estimate D2E/DX2 ! ! D28 D(3,4,5,8) -179.459 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -179.4099 estimate D2E/DX2 ! ! D30 D(9,4,5,8) 0.3773 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.5397 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 179.626 estimate D2E/DX2 ! ! D33 D(8,5,6,1) -179.2478 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -0.1616 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 83 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 1.596938 3 6 0 1.386689 0.000000 2.314074 4 6 0 2.466084 -0.396652 1.625160 5 6 0 2.436617 -0.619371 0.301250 6 6 0 1.354348 -0.462127 -0.477816 7 1 0 1.444814 -0.668330 -1.558730 8 1 0 3.370833 -0.953002 -0.183834 9 1 0 3.421605 -0.552297 2.155960 10 35 0 1.482555 0.314258 4.183363 11 1 0 -0.919571 -0.200752 2.149959 12 7 0 -0.330358 1.373062 -0.551618 13 8 0 -0.472999 2.294826 0.492414 14 8 0 -0.519530 1.511507 -1.931853 15 1 0 -0.773254 -0.728888 -0.339993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.596938 0.000000 3 C 2.697748 1.561150 0.000000 4 C 2.979941 2.497939 1.340533 0.000000 5 C 2.532089 2.828344 2.353174 1.342837 0.000000 6 C 1.508684 2.520401 2.830063 2.379654 1.342749 7 H 2.227957 3.534457 3.930477 3.354692 2.108458 8 H 3.507780 3.929615 3.329351 2.097750 1.104253 9 H 4.081738 3.510687 2.114454 1.104081 2.101107 10 Br 4.449410 2.997720 1.897944 2.831452 4.105204 11 H 2.346963 1.091671 2.320791 3.431683 3.854473 12 N 1.516152 2.571133 3.611889 3.961103 3.514729 13 O 2.394249 2.590353 3.470319 4.143112 4.122494 14 O 2.507313 3.873877 4.893487 5.020687 4.273896 15 H 1.115703 2.209276 3.498671 3.803356 3.275127 6 7 8 9 10 6 C 0.000000 7 H 1.104119 0.000000 8 H 2.096090 2.383469 0.000000 9 H 3.349397 4.209524 2.374401 0.000000 10 Br 4.727134 5.825679 4.923814 2.936187 0.000000 11 H 3.484856 4.423044 4.941663 4.355391 3.189072 12 N 2.492308 2.886657 4.386872 5.011508 5.179553 13 O 3.446931 4.082339 5.077474 5.103081 4.622764 14 O 3.085591 2.957965 4.925880 6.041693 6.545045 15 H 2.148685 2.531563 4.153079 4.884446 5.161161 11 12 13 14 15 11 H 0.000000 12 N 3.181601 0.000000 13 O 3.028992 1.400000 0.000000 14 O 4.444440 1.400000 2.548102 0.000000 15 H 2.549549 2.158503 3.150540 2.760029 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808930 0.120639 0.750662 2 6 0 0.306360 -0.399058 0.900358 3 6 0 -0.795317 0.347401 0.084088 4 6 0 -0.535396 1.583531 -0.364745 5 6 0 0.687925 2.133497 -0.299684 6 6 0 1.776339 1.523495 0.196529 7 1 0 2.736430 2.068749 0.195320 8 1 0 0.809650 3.161112 -0.685127 9 1 0 -1.350968 2.183763 -0.804700 10 35 0 -2.539315 -0.390649 -0.042185 11 1 0 0.040799 -1.102663 1.691662 12 7 0 2.623405 -0.796019 -0.141014 13 8 0 1.815048 -1.815750 -0.657453 14 8 0 3.999852 -0.567503 -0.255786 15 1 0 2.264043 0.142886 1.769078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0207819 0.4788062 0.4090824 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 712.8551394579 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 6.12D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 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) = -3010.47331135 A.U. after 20 cycles NFock= 20 Conv=0.52D-08 -V/T= 2.0022 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.55934 -63.54669 -57.36748 -57.36471 -57.36453 Alpha occ. eigenvalues -- -19.87601 -19.87294 -15.18924 -10.87242 -10.85263 Alpha occ. eigenvalues -- -10.83552 -10.80400 -10.80084 -10.76215 -9.21072 Alpha occ. eigenvalues -- -7.03469 -7.02433 -7.02372 -3.06855 -3.06492 Alpha occ. eigenvalues -- -3.06432 -3.05479 -3.05478 -1.41908 -1.28489 Alpha occ. eigenvalues -- -1.20689 -1.13253 -1.09527 -1.02304 -1.00921 Alpha occ. eigenvalues -- -0.92036 -0.89835 -0.81709 -0.79000 -0.78056 Alpha occ. eigenvalues -- -0.77069 -0.73844 -0.72036 -0.69462 -0.68595 Alpha occ. eigenvalues -- -0.65684 -0.63448 -0.61767 -0.57911 -0.56730 Alpha occ. eigenvalues -- -0.55510 -0.54371 -0.52629 -0.49156 Alpha virt. eigenvalues -- -0.33707 -0.26848 -0.21200 -0.14715 -0.10980 Alpha virt. eigenvalues -- -0.09947 -0.07718 -0.07054 -0.06138 -0.04780 Alpha virt. eigenvalues -- -0.02063 -0.01185 0.00568 0.03509 0.05206 Alpha virt. eigenvalues -- 0.06612 0.08911 0.09295 0.10288 0.11200 Alpha virt. eigenvalues -- 0.12497 0.13617 0.14199 0.14950 0.15767 Alpha virt. eigenvalues -- 0.16346 0.17997 0.18193 0.18449 0.20456 Alpha virt. eigenvalues -- 0.21365 0.22304 0.24208 0.25095 0.25635 Alpha virt. eigenvalues -- 0.26771 0.27360 0.29310 0.29821 0.30382 Alpha virt. eigenvalues -- 0.32573 0.33290 0.33904 0.35129 0.36531 Alpha virt. eigenvalues -- 0.37612 0.39642 0.39848 0.40930 0.43627 Alpha virt. eigenvalues -- 0.44273 0.46163 0.46759 0.48310 0.49698 Alpha virt. eigenvalues -- 0.50375 0.53753 0.55260 0.56482 0.56929 Alpha virt. eigenvalues -- 0.57624 0.58947 0.61511 0.62074 0.63953 Alpha virt. eigenvalues -- 0.64446 0.65509 0.67999 0.68123 0.70585 Alpha virt. eigenvalues -- 0.71348 0.74663 0.76542 0.77367 0.78315 Alpha virt. eigenvalues -- 0.81207 0.82230 0.84766 0.85905 0.87325 Alpha virt. eigenvalues -- 0.88601 0.90877 0.91951 0.94032 0.95433 Alpha virt. eigenvalues -- 0.97213 0.99282 0.99786 1.03556 1.04628 Alpha virt. eigenvalues -- 1.05188 1.06070 1.06958 1.07756 1.12200 Alpha virt. eigenvalues -- 1.13097 1.15839 1.16377 1.18783 1.19695 Alpha virt. eigenvalues -- 1.23911 1.24454 1.26897 1.27267 1.28933 Alpha virt. eigenvalues -- 1.29854 1.30139 1.32368 1.33150 1.35161 Alpha virt. eigenvalues -- 1.35372 1.36970 1.39174 1.39768 1.41841 Alpha virt. eigenvalues -- 1.42900 1.45241 1.45785 1.47407 1.49473 Alpha virt. eigenvalues -- 1.53002 1.53749 1.55128 1.56967 1.60096 Alpha virt. eigenvalues -- 1.62371 1.63344 1.63669 1.66227 1.67499 Alpha virt. eigenvalues -- 1.72017 1.74915 1.77141 1.78926 1.80842 Alpha virt. eigenvalues -- 1.83780 1.88048 1.89362 1.92177 1.94895 Alpha virt. eigenvalues -- 1.97864 1.98619 2.00398 2.02081 2.03235 Alpha virt. eigenvalues -- 2.03873 2.06878 2.08818 2.10489 2.13532 Alpha virt. eigenvalues -- 2.14536 2.18289 2.20437 2.21459 2.22369 Alpha virt. eigenvalues -- 2.24483 2.26264 2.29877 2.33449 2.34521 Alpha virt. eigenvalues -- 2.35401 2.40593 2.44331 2.45218 2.46119 Alpha virt. eigenvalues -- 2.47825 2.50590 2.51386 2.51788 2.53429 Alpha virt. eigenvalues -- 2.54190 2.57904 2.59308 2.60287 2.62601 Alpha virt. eigenvalues -- 2.64881 2.67112 2.67526 2.70162 2.72351 Alpha virt. eigenvalues -- 2.73356 2.74515 2.77975 2.79365 2.80665 Alpha virt. eigenvalues -- 2.82023 2.82483 2.83263 2.85644 2.87098 Alpha virt. eigenvalues -- 2.88928 2.90279 2.90512 2.94458 2.96730 Alpha virt. eigenvalues -- 2.97754 2.99283 3.00288 3.01310 3.02478 Alpha virt. eigenvalues -- 3.03871 3.05697 3.08980 3.09072 3.11218 Alpha virt. eigenvalues -- 3.14000 3.15195 3.16087 3.17781 3.20259 Alpha virt. eigenvalues -- 3.22537 3.26450 3.27997 3.29772 3.31677 Alpha virt. eigenvalues -- 3.33444 3.35706 3.37362 3.38923 3.41069 Alpha virt. eigenvalues -- 3.43159 3.45043 3.45798 3.47840 3.49677 Alpha virt. eigenvalues -- 3.51753 3.53224 3.53899 3.57224 3.58024 Alpha virt. eigenvalues -- 3.61321 3.61872 3.62642 3.65869 3.67165 Alpha virt. eigenvalues -- 3.68052 3.68884 3.72052 3.73636 3.75899 Alpha virt. eigenvalues -- 3.76876 3.77541 3.78127 3.82641 3.84335 Alpha virt. eigenvalues -- 3.85414 3.87449 3.89432 3.90752 3.90892 Alpha virt. eigenvalues -- 3.93755 3.95788 3.96871 3.99605 4.02372 Alpha virt. eigenvalues -- 4.03859 4.05750 4.06833 4.10621 4.14851 Alpha virt. eigenvalues -- 4.16185 4.16847 4.25257 4.27309 4.30212 Alpha virt. eigenvalues -- 4.31863 4.35047 4.36673 4.41250 4.41943 Alpha virt. eigenvalues -- 4.43753 4.47595 4.48461 4.51007 4.53706 Alpha virt. eigenvalues -- 4.55818 4.59470 4.60740 4.63865 4.67629 Alpha virt. eigenvalues -- 4.68383 4.72463 4.74003 4.79715 4.81205 Alpha virt. eigenvalues -- 4.83291 4.88908 4.90698 4.96628 4.98520 Alpha virt. eigenvalues -- 4.99086 4.99329 4.99561 5.00700 5.04141 Alpha virt. eigenvalues -- 5.05446 5.11245 5.12327 5.15086 5.15968 Alpha virt. eigenvalues -- 5.18645 5.20075 5.30478 5.31147 5.35516 Alpha virt. eigenvalues -- 5.44871 5.47344 5.54369 5.59695 5.75132 Alpha virt. eigenvalues -- 5.78231 5.93344 6.03066 6.05269 6.09540 Alpha virt. eigenvalues -- 6.12081 6.12700 6.14316 6.17723 6.48403 Alpha virt. eigenvalues -- 6.49879 6.57108 6.63565 6.65539 7.09870 Alpha virt. eigenvalues -- 8.27195 8.69039 9.76823 10.06356 10.46004 Alpha virt. eigenvalues -- 11.52418 11.89138 13.01266 14.90089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202139 0.252108 -0.023660 -0.002840 -0.054711 0.247247 2 C 0.252108 5.121212 0.378683 -0.036629 -0.021915 -0.043750 3 C -0.023660 0.378683 5.140191 0.347456 -0.023914 -0.039191 4 C -0.002840 -0.036629 0.347456 4.976505 0.326840 -0.027021 5 C -0.054711 -0.021915 -0.023914 0.326840 4.992194 0.473053 6 C 0.247247 -0.043750 -0.039191 -0.027021 0.473053 5.100377 7 H -0.027910 0.005892 -0.001481 0.005529 -0.035836 0.408133 8 H 0.004459 -0.000978 0.006169 -0.044813 0.430012 -0.037456 9 H -0.000985 0.005585 -0.045109 0.417043 -0.038277 0.005512 10 Br 0.002241 -0.053551 0.350583 -0.071811 0.008270 -0.000201 11 H -0.020431 0.389398 -0.017924 0.003424 -0.000317 0.002584 12 N 0.184542 -0.027631 0.001742 -0.002967 0.007476 -0.024199 13 O -0.065055 0.030469 -0.005181 0.001799 -0.000531 0.001437 14 O -0.035937 0.005185 -0.000074 0.000073 0.001556 0.005580 15 H 0.414686 -0.028955 0.004501 -0.002974 0.002465 -0.042482 7 8 9 10 11 12 1 C -0.027910 0.004459 -0.000985 0.002241 -0.020431 0.184542 2 C 0.005892 -0.000978 0.005585 -0.053551 0.389398 -0.027631 3 C -0.001481 0.006169 -0.045109 0.350583 -0.017924 0.001742 4 C 0.005529 -0.044813 0.417043 -0.071811 0.003424 -0.002967 5 C -0.035836 0.430012 -0.038277 0.008270 -0.000317 0.007476 6 C 0.408133 -0.037456 0.005512 -0.000201 0.002584 -0.024199 7 H 0.440353 -0.006446 -0.000071 0.000024 -0.000054 -0.002387 8 H -0.006446 0.492676 -0.007328 -0.000115 0.000019 -0.000009 9 H -0.000071 -0.007328 0.461868 -0.003627 -0.000036 0.000001 10 Br 0.000024 -0.000115 -0.003627 34.655533 -0.000041 0.000036 11 H -0.000054 0.000019 -0.000036 -0.000041 0.393526 -0.000011 12 N -0.002387 -0.000009 0.000001 0.000036 -0.000011 5.889386 13 O 0.000168 0.000003 0.000021 0.000195 -0.000750 0.337244 14 O 0.004433 -0.000005 0.000000 0.000002 0.000040 0.353922 15 H -0.003467 -0.000054 0.000015 -0.000051 -0.001873 -0.015616 13 14 15 1 C -0.065055 -0.035937 0.414686 2 C 0.030469 0.005185 -0.028955 3 C -0.005181 -0.000074 0.004501 4 C 0.001799 0.000073 -0.002974 5 C -0.000531 0.001556 0.002465 6 C 0.001437 0.005580 -0.042482 7 H 0.000168 0.004433 -0.003467 8 H 0.000003 -0.000005 -0.000054 9 H 0.000021 0.000000 0.000015 10 Br 0.000195 0.000002 -0.000051 11 H -0.000750 0.000040 -0.001873 12 N 0.337244 0.353922 -0.015616 13 O 7.948311 -0.037617 0.000259 14 O -0.037617 7.882346 -0.001244 15 H 0.000259 -0.001244 0.422150 Mulliken charges: 1 1 C -0.075894 2 C 0.024875 3 C -0.072789 4 C 0.110385 5 C -0.066365 6 C -0.029622 7 H 0.213121 8 H 0.163866 9 H 0.205387 10 Br 0.112514 11 H 0.252448 12 N 0.298470 13 O -0.210773 14 O -0.178263 15 H 0.252638 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.176744 2 C 0.277323 3 C -0.072789 4 C 0.315772 5 C 0.097502 6 C 0.183499 10 Br 0.112514 12 N 0.298470 13 O -0.210773 14 O -0.178263 Electronic spatial extent (au): = 2374.4196 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9332 Y= 5.2407 Z= 3.0444 Tot= 6.1322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1765 YY= -54.6429 ZZ= -61.5141 XY= 6.6018 XZ= 7.2090 YZ= -6.0868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2680 YY= 2.8016 ZZ= -4.0696 XY= 6.6018 XZ= 7.2090 YZ= -6.0868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.1243 YYY= 18.0322 ZZZ= 6.4151 XYY= -17.2904 XXY= 8.6441 XXZ= 9.3801 XZZ= -12.9107 YZZ= -7.9037 YYZ= -5.9740 XYZ= -0.9819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1835.8917 YYYY= -490.6523 ZZZZ= -139.9410 XXXY= 87.6779 XXXZ= 41.0723 YYYX= 42.5959 YYYZ= -30.4964 ZZZX= 13.0741 ZZZY= -5.1299 XXYY= -379.3952 XXZZ= -327.9421 YYZZ= -117.2721 XXYZ= -6.4087 YYXZ= 8.2850 ZZXY= 4.1906 N-N= 7.128551394579D+02 E-N=-8.578144452970D+03 KE= 3.003814727118D+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 0.009476120 -0.017644753 0.038150114 2 6 0.084895818 0.004550574 0.004091624 3 6 -0.126642046 0.010396254 0.005638042 4 6 0.037336048 0.006459247 0.048718914 5 6 0.018029907 -0.023631175 -0.082734060 6 6 -0.004344184 0.005471309 -0.033328606 7 1 -0.002612253 0.008785111 0.011405593 8 1 -0.013003596 0.003219267 0.004743623 9 1 -0.012057118 0.002908047 -0.002671954 10 35 -0.004316361 -0.002924228 -0.016399449 11 1 0.003548547 0.013207155 -0.000398433 12 7 -0.037551045 0.085099283 -0.029371018 13 8 0.015025089 -0.093628489 -0.123365370 14 8 0.025594049 -0.013778756 0.173769029 15 1 0.006621024 0.011511153 0.001751950 ------------------------------------------------------------------- Cartesian Forces: Max 0.173769029 RMS 0.048070012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.176142598 RMS 0.033418393 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00258 0.00270 0.00626 0.01503 Eigenvalues --- 0.01551 0.01643 0.02713 0.02846 0.02861 Eigenvalues --- 0.05403 0.05782 0.06587 0.14763 0.15835 Eigenvalues --- 0.16000 0.16000 0.16000 0.18352 0.19262 Eigenvalues --- 0.21958 0.23087 0.23765 0.24708 0.25000 Eigenvalues --- 0.25000 0.26434 0.30740 0.30837 0.32004 Eigenvalues --- 0.33216 0.33231 0.33235 0.34620 0.45621 Eigenvalues --- 0.45621 0.53162 0.54077 0.56752 RFO step: Lambda=-1.49268240D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.05553582 RMS(Int)= 0.00067794 Iteration 2 RMS(Cart)= 0.00090306 RMS(Int)= 0.00021421 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00021421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01777 -0.03521 0.00000 -0.05755 -0.05739 2.96038 R2 2.85100 -0.00556 0.00000 -0.01020 -0.00990 2.84110 R3 2.86511 -0.02851 0.00000 -0.03575 -0.03575 2.82936 R4 2.10837 -0.01265 0.00000 -0.01543 -0.01543 2.09294 R5 2.95015 -0.10304 0.00000 -0.14305 -0.14323 2.80692 R6 2.06296 -0.00562 0.00000 -0.00649 -0.00649 2.05647 R7 2.53324 0.04483 0.00000 0.03834 0.03803 2.57127 R8 3.58659 -0.01686 0.00000 -0.02901 -0.02901 3.55759 R9 2.53759 0.07566 0.00000 0.06397 0.06382 2.60141 R10 2.08641 -0.01213 0.00000 -0.01442 -0.01442 2.07199 R11 2.53743 -0.00561 0.00000 -0.00345 -0.00332 2.53411 R12 2.08674 -0.01406 0.00000 -0.01672 -0.01672 2.07001 R13 2.08648 -0.01302 0.00000 -0.01548 -0.01548 2.07100 R14 2.64562 -0.15516 0.00000 -0.14676 -0.14676 2.49885 R15 2.64562 -0.17614 0.00000 -0.16661 -0.16661 2.47901 A1 1.89306 0.03061 0.00000 0.04435 0.04458 1.93764 A2 1.94317 -0.01992 0.00000 -0.03024 -0.03010 1.91307 A3 1.88046 -0.00043 0.00000 0.00391 0.00327 1.88372 A4 1.93668 -0.00925 0.00000 -0.01582 -0.01580 1.92088 A5 1.90238 -0.00474 0.00000 0.00084 0.00048 1.90286 A6 1.90684 0.00422 0.00000 -0.00182 -0.00183 1.90501 A7 2.04808 0.01792 0.00000 0.01857 0.01865 2.06672 A8 2.10201 -0.00758 0.00000 -0.00542 -0.00547 2.09654 A9 2.11240 -0.00932 0.00000 -0.01062 -0.01075 2.10166 A10 2.07048 -0.00095 0.00000 0.00034 -0.00024 2.07024 A11 2.09127 -0.00587 0.00000 -0.00882 -0.00857 2.08270 A12 2.11119 0.00743 0.00000 0.00994 0.01019 2.12138 A13 2.13895 -0.00242 0.00000 0.00647 0.00602 2.14497 A14 2.08461 -0.00266 0.00000 -0.01041 -0.01018 2.07442 A15 2.05963 0.00508 0.00000 0.00394 0.00417 2.06380 A16 2.17765 -0.02428 0.00000 -0.03091 -0.03091 2.14674 A17 2.05403 0.01402 0.00000 0.01894 0.01894 2.07297 A18 2.05150 0.01026 0.00000 0.01196 0.01196 2.06346 A19 2.18422 -0.01800 0.00000 -0.03228 -0.03183 2.15239 A20 2.02730 0.00566 0.00000 0.00996 0.00973 2.03703 A21 2.07156 0.01234 0.00000 0.02231 0.02208 2.09365 A22 1.92532 0.01730 0.00000 0.02502 0.02498 1.95030 A23 2.06882 -0.00415 0.00000 -0.00574 -0.00579 2.06303 A24 2.28674 -0.01286 0.00000 -0.01824 -0.01828 2.26846 D1 0.32883 -0.00291 0.00000 -0.01373 -0.01432 0.31451 D2 -2.59782 -0.00710 0.00000 -0.02549 -0.02599 -2.62381 D3 -1.80691 0.00083 0.00000 -0.00439 -0.00438 -1.81129 D4 1.54962 -0.00335 0.00000 -0.01614 -0.01605 1.53357 D5 2.38572 0.00772 0.00000 0.01328 0.01326 2.39898 D6 -0.54093 0.00354 0.00000 0.00152 0.00159 -0.53934 D7 -0.18382 0.01091 0.00000 0.02225 0.02220 -0.16162 D8 2.97336 0.01015 0.00000 0.02311 0.02321 2.99657 D9 1.95586 0.00057 0.00000 0.00399 0.00375 1.95962 D10 -1.17014 -0.00019 0.00000 0.00485 0.00476 -1.16538 D11 -2.22669 -0.00302 0.00000 -0.00759 -0.00790 -2.23460 D12 0.93049 -0.00379 0.00000 -0.00672 -0.00689 0.92359 D13 0.05863 0.01122 0.00000 0.01901 0.01925 0.07789 D14 -3.01807 0.00751 0.00000 0.00503 0.00527 -3.01280 D15 -2.05173 -0.00781 0.00000 -0.00595 -0.00620 -2.05793 D16 1.15475 -0.01151 0.00000 -0.01993 -0.02018 1.13457 D17 2.13348 0.00114 0.00000 0.00411 0.00412 2.13760 D18 -0.94323 -0.00256 0.00000 -0.00987 -0.00987 -0.95309 D19 -0.34384 0.00648 0.00000 0.01649 0.01633 -0.32751 D20 2.94956 0.00135 0.00000 0.00489 0.00498 2.95455 D21 2.58146 0.01095 0.00000 0.02902 0.02874 2.61020 D22 -0.40832 0.00582 0.00000 0.01743 0.01739 -0.39093 D23 0.16166 -0.00073 0.00000 -0.00294 -0.00283 0.15883 D24 -2.97704 -0.00261 0.00000 -0.00609 -0.00591 -2.98295 D25 -3.13355 0.00325 0.00000 0.00709 0.00707 -3.12648 D26 0.01094 0.00138 0.00000 0.00394 0.00399 0.01493 D27 0.01315 -0.00199 0.00000 -0.00203 -0.00180 0.01135 D28 -3.13215 -0.00252 0.00000 -0.00498 -0.00490 -3.13705 D29 -3.13129 -0.00016 0.00000 0.00106 0.00124 -3.13005 D30 0.00659 -0.00068 0.00000 -0.00190 -0.00185 0.00473 D31 0.00942 -0.00340 0.00000 -0.00889 -0.00886 0.00056 D32 3.13506 -0.00268 0.00000 -0.00989 -0.01002 3.12504 D33 -3.12846 -0.00289 0.00000 -0.00595 -0.00580 -3.13426 D34 -0.00282 -0.00217 0.00000 -0.00695 -0.00696 -0.00978 Item Value Threshold Converged? Maximum Force 0.176143 0.000450 NO RMS Force 0.033418 0.000300 NO Maximum Displacement 0.266895 0.001800 NO RMS Displacement 0.055606 0.001200 NO Predicted change in Energy=-6.811997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026652 -0.015944 0.022605 2 6 0 0.029743 0.008481 1.588977 3 6 0 1.337530 0.012495 2.293227 4 6 0 2.445440 -0.388324 1.612586 5 6 0 2.445363 -0.623400 0.256198 6 6 0 1.357821 -0.465594 -0.512318 7 1 0 1.417936 -0.652076 -1.590588 8 1 0 3.375416 -0.948402 -0.222637 9 1 0 3.382213 -0.531712 2.164035 10 35 0 1.386519 0.346378 4.145328 11 1 0 -0.892066 -0.168051 2.139758 12 7 0 -0.302960 1.347633 -0.500581 13 8 0 -0.411347 2.233651 0.475019 14 8 0 -0.496315 1.486666 -1.790618 15 1 0 -0.754110 -0.729564 -0.305717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566566 0.000000 3 C 2.622009 1.485359 0.000000 4 C 2.918432 2.448184 1.360659 0.000000 5 C 2.504742 2.830335 2.404400 1.376608 0.000000 6 C 1.503443 2.530609 2.846061 2.388327 1.340995 7 H 2.223225 3.531721 3.941083 3.374263 2.113538 8 H 3.484802 3.923150 3.377259 2.132273 1.095404 9 H 4.013917 3.444061 2.119807 1.096448 2.127425 10 Br 4.356302 2.913751 1.882594 2.841810 4.145715 11 H 2.312902 1.088235 2.242152 3.386056 3.859219 12 N 1.497234 2.504052 3.504164 3.877206 3.465684 13 O 2.336065 2.527221 3.361247 4.041045 4.046160 14 O 2.412283 3.726048 4.713168 4.873532 4.158762 15 H 1.107537 2.179221 3.417619 3.746125 3.250176 6 7 8 9 10 6 C 0.000000 7 H 1.095926 0.000000 8 H 2.094686 2.406414 0.000000 9 H 3.356397 4.239111 2.422783 0.000000 10 Br 4.727980 5.822253 4.971045 2.946076 0.000000 11 H 3.490564 4.414281 4.939764 4.289790 3.078782 12 N 2.458887 2.854547 4.345053 4.920632 5.043940 13 O 3.375014 3.992547 4.995174 4.989099 4.501699 14 O 2.980468 2.877254 4.835124 5.895431 6.330938 15 H 2.138367 2.524813 4.136155 4.821616 5.054874 11 12 13 14 15 11 H 0.000000 12 N 3.100926 0.000000 13 O 2.961524 1.322336 0.000000 14 O 4.282822 1.311835 2.387115 0.000000 15 H 2.512903 2.134539 3.083452 2.680123 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.762905 0.104995 0.745524 2 6 0 0.276706 -0.376860 0.860224 3 6 0 -0.763779 0.350981 0.089556 4 6 0 -0.483023 1.603098 -0.362962 5 6 0 0.775954 2.156262 -0.299445 6 6 0 1.835505 1.504761 0.201718 7 1 0 2.819279 1.987562 0.213787 8 1 0 0.925165 3.172490 -0.680138 9 1 0 -1.291609 2.202031 -0.798469 10 35 0 -2.495124 -0.377249 -0.038055 11 1 0 -0.007093 -1.094448 1.627545 12 7 0 2.527435 -0.829981 -0.139363 13 8 0 1.744040 -1.755090 -0.667603 14 8 0 3.825957 -0.670161 -0.235321 15 1 0 2.205962 0.088517 1.760445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0353319 0.5028313 0.4263089 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 725.4207014982 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 5.72D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.002062 0.000181 0.008080 Ang= -0.96 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) = -3010.54847781 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0021 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 0.009725962 -0.023888568 0.035225316 2 6 0.067679365 -0.001753258 0.003056238 3 6 -0.094768795 0.004964510 -0.004775419 4 6 0.023944376 0.005834677 0.022103068 5 6 0.014696482 -0.015337369 -0.043540546 6 6 -0.005838624 0.005413440 -0.021464600 7 1 -0.001588772 0.007033428 0.006832950 8 1 -0.007652556 0.001885415 0.004675041 9 1 -0.007282787 0.001228787 -0.001899503 10 35 -0.000953928 -0.002535645 -0.008701808 11 1 0.000972554 0.013568371 -0.000972681 12 7 -0.033758429 0.075719014 -0.029637491 13 8 0.008931873 -0.070057488 -0.095214006 14 8 0.022139505 -0.010260244 0.134514338 15 1 0.003753774 0.008184929 -0.000200898 ------------------------------------------------------------------- Cartesian Forces: Max 0.134514338 RMS 0.036690919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136632226 RMS 0.024699693 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.52D-02 DEPred=-6.81D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2557D-01 Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00246 0.00265 0.00596 0.01492 Eigenvalues --- 0.01558 0.01632 0.02707 0.02846 0.02861 Eigenvalues --- 0.05252 0.06040 0.06487 0.15118 0.15862 Eigenvalues --- 0.15993 0.16014 0.16030 0.18367 0.19373 Eigenvalues --- 0.19817 0.21988 0.23222 0.24124 0.24850 Eigenvalues --- 0.25001 0.25627 0.30707 0.31514 0.32173 Eigenvalues --- 0.33214 0.33232 0.33540 0.33875 0.34636 Eigenvalues --- 0.45642 0.53890 0.55185 0.58693 RFO step: Lambda=-1.48360015D-02 EMin= 2.30003012D-03 Quartic linear search produced a step of 1.52353. Iteration 1 RMS(Cart)= 0.05694601 RMS(Int)= 0.02229848 Iteration 2 RMS(Cart)= 0.02269915 RMS(Int)= 0.00045397 Iteration 3 RMS(Cart)= 0.00008745 RMS(Int)= 0.00045080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96038 -0.02796 -0.08744 -0.00868 -0.09564 2.86474 R2 2.84110 -0.00362 -0.01509 0.00590 -0.00837 2.83273 R3 2.82936 -0.00696 -0.05447 0.10424 0.04977 2.87914 R4 2.09294 -0.00786 -0.02351 0.00822 -0.01529 2.07765 R5 2.80692 -0.07742 -0.21821 -0.01739 -0.23593 2.57099 R6 2.05647 -0.00351 -0.00989 0.00290 -0.00699 2.04948 R7 2.57127 0.02876 0.05794 -0.00370 0.05341 2.62469 R8 3.55759 -0.00904 -0.04419 0.05097 0.00678 3.56436 R9 2.60141 0.03807 0.09723 -0.05197 0.04473 2.64614 R10 2.07199 -0.00734 -0.02198 0.00871 -0.01326 2.05872 R11 2.53411 -0.00095 -0.00505 0.01024 0.00548 2.53960 R12 2.07001 -0.00910 -0.02548 0.00579 -0.01969 2.05032 R13 2.07100 -0.00801 -0.02359 0.00841 -0.01518 2.05582 R14 2.49885 -0.11792 -0.22360 -0.07295 -0.29655 2.20230 R15 2.47901 -0.13663 -0.25383 -0.09763 -0.35146 2.12755 A1 1.93764 0.01905 0.06793 -0.04049 0.02828 1.96592 A2 1.91307 -0.01099 -0.04586 0.06023 0.01435 1.92742 A3 1.88372 0.00006 0.00498 -0.00202 0.00208 1.88580 A4 1.92088 -0.00662 -0.02408 0.01250 -0.01208 1.90880 A5 1.90286 -0.00225 0.00073 -0.02030 -0.02058 1.88228 A6 1.90501 0.00072 -0.00279 -0.01046 -0.01344 1.89157 A7 2.06672 0.01272 0.02841 0.01062 0.03917 2.10590 A8 2.09654 -0.00641 -0.00833 -0.02405 -0.03287 2.06368 A9 2.10166 -0.00546 -0.01637 0.01648 -0.00033 2.10132 A10 2.07024 0.00034 -0.00036 0.01037 0.00884 2.07907 A11 2.08270 -0.00142 -0.01306 0.02556 0.01297 2.09567 A12 2.12138 0.00149 0.01552 -0.03945 -0.02339 2.09799 A13 2.14497 -0.00132 0.00917 -0.01177 -0.00389 2.14107 A14 2.07442 -0.00148 -0.01552 0.01924 0.00428 2.07870 A15 2.06380 0.00280 0.00635 -0.00746 -0.00055 2.06325 A16 2.14674 -0.01710 -0.04710 -0.00193 -0.04914 2.09760 A17 2.07297 0.00788 0.02886 -0.03012 -0.00122 2.07175 A18 2.06346 0.00922 0.01822 0.03211 0.05037 2.11383 A19 2.15239 -0.01171 -0.04850 0.02321 -0.02408 2.12831 A20 2.03703 0.00318 0.01482 -0.01187 0.00232 2.03935 A21 2.09365 0.00853 0.03365 -0.01114 0.02187 2.11552 A22 1.95030 0.01699 0.03806 0.04014 0.07808 2.02838 A23 2.06303 -0.00364 -0.00881 -0.00570 -0.01463 2.04840 A24 2.26846 -0.01312 -0.02785 -0.03476 -0.06273 2.20573 D1 0.31451 -0.00319 -0.02182 0.03745 0.01490 0.32941 D2 -2.62381 -0.00730 -0.03959 0.01867 -0.02124 -2.64506 D3 -1.81129 0.00000 -0.00668 0.00782 0.00092 -1.81037 D4 1.53357 -0.00411 -0.02445 -0.01096 -0.03523 1.49834 D5 2.39898 0.00531 0.02020 -0.01244 0.00776 2.40673 D6 -0.53934 0.00120 0.00242 -0.03122 -0.02839 -0.56774 D7 -0.16162 0.00757 0.03382 -0.03532 -0.00157 -0.16319 D8 2.99657 0.00734 0.03536 -0.04845 -0.01295 2.98362 D9 1.95962 0.00190 0.00572 0.02215 0.02741 1.98702 D10 -1.16538 0.00168 0.00725 0.00902 0.01602 -1.14936 D11 -2.23460 -0.00261 -0.01204 0.00438 -0.00796 -2.24255 D12 0.92359 -0.00284 -0.01050 -0.00875 -0.01934 0.90425 D13 0.07789 0.00765 0.02934 -0.00767 0.02222 0.10011 D14 -3.01280 0.00382 0.00803 -0.00055 0.00803 -3.00477 D15 -2.05793 -0.00459 -0.00944 -0.00490 -0.01483 -2.07276 D16 1.13457 -0.00842 -0.03074 0.00222 -0.02902 1.10555 D17 2.13760 0.00174 0.00627 0.01884 0.02506 2.16265 D18 -0.95309 -0.00209 -0.01503 0.02596 0.01087 -0.94222 D19 -0.32751 0.00482 0.02489 -0.02995 -0.00540 -0.33291 D20 2.95455 0.00149 0.00759 0.00094 0.00859 2.96313 D21 2.61020 0.00883 0.04379 -0.01600 0.02775 2.63795 D22 -0.39093 0.00551 0.02649 0.01489 0.04174 -0.34919 D23 0.15883 -0.00106 -0.00431 0.00117 -0.00300 0.15583 D24 -2.98295 -0.00170 -0.00901 0.02576 0.01694 -2.96601 D25 -3.12648 0.00209 0.01077 -0.02486 -0.01395 -3.14043 D26 0.01493 0.00145 0.00607 -0.00027 0.00599 0.02092 D27 0.01135 -0.00083 -0.00275 0.00418 0.00174 0.01309 D28 -3.13705 -0.00124 -0.00746 0.01652 0.00905 -3.12800 D29 -3.13005 -0.00019 0.00189 -0.02027 -0.01804 3.13509 D30 0.00473 -0.00060 -0.00282 -0.00793 -0.01073 -0.00599 D31 0.00056 -0.00218 -0.01350 0.01777 0.00423 0.00479 D32 3.12504 -0.00201 -0.01527 0.03131 0.01590 3.14095 D33 -3.13426 -0.00177 -0.00884 0.00572 -0.00305 -3.13732 D34 -0.00978 -0.00160 -0.01061 0.01927 0.00862 -0.00116 Item Value Threshold Converged? Maximum Force 0.136632 0.000450 NO RMS Force 0.024700 0.000300 NO Maximum Displacement 0.401669 0.001800 NO RMS Displacement 0.073399 0.001200 NO Predicted change in Energy=-8.061359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058449 -0.013946 0.068767 2 6 0 0.088361 0.002978 1.584333 3 6 0 1.272136 0.016895 2.254753 4 6 0 2.427619 -0.380605 1.594478 5 6 0 2.464939 -0.623782 0.215983 6 6 0 1.358374 -0.460999 -0.529049 7 1 0 1.368652 -0.644622 -1.601286 8 1 0 3.399974 -0.944214 -0.231483 9 1 0 3.341628 -0.528596 2.168535 10 35 0 1.301258 0.327395 4.114972 11 1 0 -0.842578 -0.155186 2.117771 12 7 0 -0.298380 1.365159 -0.471622 13 8 0 -0.386481 2.219725 0.315861 14 8 0 -0.486289 1.454705 -1.578064 15 1 0 -0.719827 -0.722672 -0.248675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515956 0.000000 3 C 2.500504 1.360507 0.000000 4 C 2.841689 2.370520 1.388924 0.000000 5 C 2.486919 2.813065 2.447413 1.400277 0.000000 6 C 1.499015 2.508903 2.825840 2.378889 1.343897 7 H 2.214376 3.493809 3.913561 3.376984 2.122439 8 H 3.481571 3.893731 3.410688 2.144123 1.084985 9 H 3.931050 3.347777 2.141913 1.089429 2.142453 10 Br 4.246512 2.824978 1.886179 2.850060 4.178637 11 H 2.242814 1.084536 2.126121 3.319463 3.843963 12 N 1.523574 2.496409 3.423078 3.840251 3.473416 13 O 2.290917 2.597781 3.370872 4.039274 4.028164 14 O 2.272823 3.526824 4.455316 4.682332 4.030937 15 H 1.099444 2.130646 3.283600 3.663419 3.220003 6 7 8 9 10 6 C 0.000000 7 H 1.087895 0.000000 8 H 2.119003 2.468276 0.000000 9 H 3.348854 4.256483 2.436438 0.000000 10 Br 4.710813 5.798704 4.991319 2.946938 0.000000 11 H 3.455917 4.354362 4.913329 4.201141 2.969467 12 N 2.466370 2.845058 4.366771 4.879179 4.967157 13 O 3.308273 3.867871 4.964609 4.988433 4.567562 14 O 2.858868 2.801520 4.761421 5.711692 6.072628 15 H 2.113291 2.489456 4.125789 4.730326 4.922280 11 12 13 14 15 11 H 0.000000 12 N 3.051649 0.000000 13 O 3.015810 1.165407 0.000000 14 O 4.046960 1.125851 2.045035 0.000000 15 H 2.436632 2.141580 3.014552 2.561793 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.686121 0.100992 0.733181 2 6 0 0.233939 -0.327807 0.806801 3 6 0 -0.720546 0.329660 0.094286 4 6 0 -0.452153 1.608831 -0.375603 5 6 0 0.821163 2.187467 -0.307606 6 6 0 1.849700 1.497884 0.214551 7 1 0 2.845873 1.930892 0.275032 8 1 0 0.955637 3.196614 -0.682747 9 1 0 -1.264065 2.198836 -0.799335 10 35 0 -2.462428 -0.382404 -0.034106 11 1 0 -0.047292 -1.061215 1.554624 12 7 0 2.480566 -0.859482 -0.142961 13 8 0 1.866142 -1.683779 -0.691771 14 8 0 3.598679 -0.730584 -0.170328 15 1 0 2.102964 0.068120 1.750009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0510460 0.5239249 0.4412058 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 742.0444646890 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 5.35D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000932 0.002587 0.001442 Ang= -0.36 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) = -3010.58952074 A.U. after 17 cycles NFock= 17 Conv=0.82D-08 -V/T= 2.0016 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 0.020042197 -0.041246086 0.032443323 2 6 -0.001491999 -0.006119797 -0.016339943 3 6 -0.014815309 -0.000555625 0.019468501 4 6 0.014249091 0.006125160 0.000917362 5 6 0.009971998 -0.007371375 -0.007526419 6 6 -0.011506934 0.008243286 -0.012649197 7 1 0.000528641 0.006014111 0.001405566 8 1 -0.003201747 -0.000182749 0.000383163 9 1 -0.003364478 0.000911874 0.000135612 10 35 0.001118132 -0.002669385 -0.005735144 11 1 -0.001737843 0.014653619 -0.000039395 12 7 0.006280334 -0.024945137 0.068039289 13 8 0.001465234 0.046852035 0.064493629 14 8 -0.016587666 -0.006856228 -0.142394736 15 1 -0.000949650 0.007146297 -0.002601611 ------------------------------------------------------------------- Cartesian Forces: Max 0.142394736 RMS 0.028866789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142153854 RMS 0.019955037 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.10D-02 DEPred=-8.06D-02 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 8.4853D-01 1.6893D+00 Trust test= 5.09D-01 RLast= 5.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00254 0.00567 0.01455 Eigenvalues --- 0.01566 0.01604 0.02697 0.02846 0.02862 Eigenvalues --- 0.05028 0.06124 0.06471 0.15507 0.15984 Eigenvalues --- 0.15999 0.16038 0.16256 0.18433 0.19506 Eigenvalues --- 0.21936 0.22971 0.23237 0.24567 0.24896 Eigenvalues --- 0.25392 0.26405 0.30648 0.31635 0.32231 Eigenvalues --- 0.33220 0.33233 0.33561 0.34636 0.45107 Eigenvalues --- 0.53885 0.54379 0.58306 0.76618 RFO step: Lambda=-3.06774729D-02 EMin= 2.29988034D-03 Quartic linear search produced a step of -0.25534. Iteration 1 RMS(Cart)= 0.05933129 RMS(Int)= 0.00774797 Iteration 2 RMS(Cart)= 0.00660733 RMS(Int)= 0.00131329 Iteration 3 RMS(Cart)= 0.00007560 RMS(Int)= 0.00131042 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00131042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86474 -0.01258 0.02442 -0.10125 -0.07625 2.78849 R2 2.83273 -0.00536 0.00214 -0.02218 -0.01983 2.81290 R3 2.87914 0.01921 -0.01271 0.05639 0.04368 2.92282 R4 2.07765 -0.00319 0.00390 -0.01594 -0.01204 2.06561 R5 2.57099 0.00067 0.06024 -0.13958 -0.07908 2.49191 R6 2.04948 -0.00066 0.00178 -0.00524 -0.00346 2.04602 R7 2.62469 0.01432 -0.01364 0.04274 0.02888 2.65356 R8 3.56436 -0.00608 -0.00173 -0.02610 -0.02783 3.53653 R9 2.64614 0.01166 -0.01142 0.03963 0.02768 2.67382 R10 2.05872 -0.00288 0.00339 -0.01385 -0.01047 2.04826 R11 2.53960 0.00684 -0.00140 0.01050 0.00878 2.54837 R12 2.05032 -0.00286 0.00503 -0.01693 -0.01190 2.03842 R13 2.05582 -0.00239 0.00388 -0.01387 -0.00999 2.04583 R14 2.20230 0.07784 0.07572 -0.01149 0.06423 2.26653 R15 2.12755 0.14215 0.08974 0.06217 0.15191 2.27946 A1 1.96592 0.01103 -0.00722 0.06723 0.06009 2.02601 A2 1.92742 -0.00151 -0.00366 -0.00216 -0.00493 1.92248 A3 1.88580 0.00006 -0.00053 0.02841 0.02549 1.91129 A4 1.90880 -0.00871 0.00308 -0.04686 -0.04451 1.86428 A5 1.88228 0.00184 0.00525 0.01567 0.01768 1.89996 A6 1.89157 -0.00296 0.00343 -0.06603 -0.06238 1.82919 A7 2.10590 0.00051 -0.01000 0.01939 0.00686 2.11275 A8 2.06368 -0.00094 0.00839 -0.00769 -0.00378 2.05990 A9 2.10132 0.00095 0.00008 0.01360 0.00920 2.11052 A10 2.07907 -0.00266 -0.00226 -0.00084 -0.00299 2.07608 A11 2.09567 0.00364 -0.00331 0.01459 0.01109 2.10677 A12 2.09799 -0.00056 0.00597 -0.01055 -0.00486 2.09313 A13 2.14107 -0.00054 0.00099 0.01154 0.01202 2.15310 A14 2.07870 -0.00175 -0.00109 -0.01494 -0.01594 2.06276 A15 2.06325 0.00230 0.00014 0.00283 0.00307 2.06632 A16 2.09760 -0.00434 0.01255 -0.03802 -0.02601 2.07159 A17 2.07175 0.00327 0.00031 0.00930 0.00988 2.08162 A18 2.11383 0.00107 -0.01286 0.02872 0.01612 2.12995 A19 2.12831 -0.00238 0.00615 -0.03606 -0.02971 2.09860 A20 2.03935 0.00027 -0.00059 0.00655 0.00585 2.04520 A21 2.11552 0.00211 -0.00558 0.02949 0.02379 2.13931 A22 2.02838 -0.01115 -0.01994 0.01540 -0.00845 2.01993 A23 2.04840 -0.01490 0.00374 -0.04551 -0.04568 2.00272 A24 2.20573 0.02619 0.01602 0.03574 0.04781 2.25354 D1 0.32941 -0.00487 -0.00381 -0.07169 -0.07705 0.25236 D2 -2.64506 -0.00845 0.00542 -0.24360 -0.23921 -2.88427 D3 -1.81037 -0.00030 -0.00023 -0.05710 -0.05809 -1.86846 D4 1.49834 -0.00388 0.00900 -0.22901 -0.22025 1.27809 D5 2.40673 0.00412 -0.00198 0.00705 0.00510 2.41183 D6 -0.56774 0.00054 0.00725 -0.16487 -0.15706 -0.72480 D7 -0.16319 0.00425 0.00040 0.05487 0.05567 -0.10752 D8 2.98362 0.00468 0.00331 0.05975 0.06382 3.04745 D9 1.98702 0.00360 -0.00700 0.06455 0.05696 2.04398 D10 -1.14936 0.00404 -0.00409 0.06943 0.06511 -1.08424 D11 -2.24255 -0.00367 0.00203 -0.03104 -0.03030 -2.27285 D12 0.90425 -0.00323 0.00494 -0.02616 -0.02214 0.88211 D13 0.10011 0.00525 -0.00567 0.10266 0.09713 0.19724 D14 -3.00477 0.00106 -0.00205 -0.05298 -0.05457 -3.05934 D15 -2.07276 -0.00165 0.00379 0.05147 0.05553 -2.01723 D16 1.10555 -0.00584 0.00741 -0.10416 -0.09617 1.00938 D17 2.16265 0.00267 -0.00640 0.09622 0.08893 2.25159 D18 -0.94222 -0.00152 -0.00278 -0.05942 -0.06276 -1.00499 D19 -0.33291 0.00532 0.00138 0.07656 0.07690 -0.25601 D20 2.96313 0.00226 -0.00219 0.05406 0.05127 3.01441 D21 2.63795 0.00880 -0.00709 0.25017 0.24252 2.88047 D22 -0.34919 0.00574 -0.01066 0.22767 0.21690 -0.13229 D23 0.15583 -0.00174 0.00077 -0.03840 -0.03732 0.11851 D24 -2.96601 -0.00206 -0.00433 -0.00404 -0.00790 -2.97391 D25 -3.14043 0.00171 0.00356 -0.01359 -0.01045 3.13230 D26 0.02092 0.00139 -0.00153 0.02076 0.01896 0.03988 D27 0.01309 -0.00024 -0.00044 0.01026 0.01048 0.02357 D28 -3.12800 -0.00100 -0.00231 0.00544 0.00360 -3.12440 D29 3.13509 0.00004 0.00461 -0.02399 -0.01919 3.11590 D30 -0.00599 -0.00073 0.00274 -0.02882 -0.02608 -0.03207 D31 0.00479 -0.00229 -0.00108 -0.02355 -0.02442 -0.01962 D32 3.14095 -0.00275 -0.00406 -0.02871 -0.03309 3.10785 D33 -3.13732 -0.00150 0.00078 -0.01861 -0.01733 3.12854 D34 -0.00116 -0.00197 -0.00220 -0.02377 -0.02601 -0.02717 Item Value Threshold Converged? Maximum Force 0.142154 0.000450 NO RMS Force 0.019955 0.000300 NO Maximum Displacement 0.333779 0.001800 NO RMS Displacement 0.063839 0.001200 NO Predicted change in Energy=-2.728518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079362 -0.059908 0.122236 2 6 0 0.102293 -0.012352 1.596895 3 6 0 1.242135 -0.016602 2.259928 4 6 0 2.419702 -0.376716 1.585062 5 6 0 2.478267 -0.604761 0.189863 6 6 0 1.355725 -0.444549 -0.540064 7 1 0 1.336170 -0.572541 -1.614900 8 1 0 3.415731 -0.894434 -0.258263 9 1 0 3.318795 -0.530383 2.170585 10 35 0 1.271174 0.247384 4.112438 11 1 0 -0.845301 0.021442 2.119555 12 7 0 -0.323145 1.319857 -0.449150 13 8 0 -0.338559 2.224966 0.337675 14 8 0 -0.454988 1.351080 -1.647757 15 1 0 -0.709526 -0.740249 -0.208829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475604 0.000000 3 C 2.433853 1.318662 0.000000 4 C 2.778024 2.345909 1.404204 0.000000 5 C 2.460931 2.824171 2.481758 1.414926 0.000000 6 C 1.488521 2.514853 2.834784 2.377564 1.348540 7 H 2.204540 3.485956 3.915635 3.384102 2.136023 8 H 3.460140 3.898532 3.440406 2.158229 1.078687 9 H 3.861477 3.308075 2.141137 1.083890 2.152969 10 Br 4.175711 2.785984 1.871451 2.845391 4.191637 11 H 2.202477 1.082705 2.092497 3.332336 3.893835 12 N 1.546689 2.478322 3.402254 3.813082 3.458382 13 O 2.332749 2.604914 3.349369 3.991582 3.995461 14 O 2.325788 3.563324 4.474459 4.658352 3.975695 15 H 1.093075 2.109389 3.229149 3.625227 3.215483 6 7 8 9 10 6 C 0.000000 7 H 1.082606 0.000000 8 H 2.127306 2.503728 0.000000 9 H 3.347929 4.273461 2.457891 0.000000 10 Br 4.704434 5.786096 5.000590 2.927195 0.000000 11 H 3.483568 4.365522 4.964801 4.200811 2.915836 12 N 2.437212 2.773710 4.349566 4.852847 4.949762 13 O 3.281362 3.800435 4.917366 4.932316 4.555317 14 O 2.780279 2.628620 4.685669 5.688679 6.113725 15 H 2.112444 2.487978 4.128433 4.683270 4.855095 11 12 13 14 15 11 H 0.000000 12 N 2.925197 0.000000 13 O 2.878785 1.199397 0.000000 14 O 4.014091 1.206240 2.172365 0.000000 15 H 2.453565 2.109759 3.037891 2.551267 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616637 0.082868 0.747666 2 6 0 0.206016 -0.349508 0.772324 3 6 0 -0.719025 0.308865 0.101717 4 6 0 -0.422588 1.592945 -0.383107 5 6 0 0.866187 2.172757 -0.313168 6 6 0 1.872517 1.451498 0.221292 7 1 0 2.888436 1.821257 0.278060 8 1 0 1.016455 3.171415 -0.692204 9 1 0 -1.232975 2.185783 -0.791314 10 35 0 -2.462778 -0.358252 -0.027153 11 1 0 -0.048552 -1.221421 1.361571 12 7 0 2.457515 -0.891071 -0.110595 13 8 0 1.834083 -1.676905 -0.768129 14 8 0 3.642565 -0.666007 -0.114943 15 1 0 2.039616 0.006011 1.752651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0944892 0.5233763 0.4432463 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 741.7554108372 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.76D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004831 0.001220 0.003142 Ang= -0.68 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) = -3010.60798963 A.U. after 16 cycles NFock= 16 Conv=0.67D-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 0.003711818 -0.018208997 0.002338139 2 6 -0.035858758 0.004269942 -0.019299482 3 6 0.025093934 -0.006282769 0.028277999 4 6 0.009361165 -0.001358898 -0.008905581 5 6 0.003091890 -0.001574745 0.008551486 6 6 -0.007618636 0.005725343 -0.002529566 7 1 0.000469343 0.003210835 -0.000981027 8 1 0.000739451 -0.000671598 -0.000899915 9 1 0.001284341 0.002226442 0.000559531 10 35 0.002276153 -0.000632583 0.001069347 11 1 -0.000782671 0.006719426 -0.001066351 12 7 0.010565074 0.012349136 -0.019197833 13 8 -0.005993024 -0.003637370 -0.004219324 14 8 -0.004374214 -0.001762131 0.018580088 15 1 -0.001965867 -0.000372033 -0.002277510 ------------------------------------------------------------------- Cartesian Forces: Max 0.035858758 RMS 0.010538276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042025423 RMS 0.006193579 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.85D-02 DEPred=-2.73D-02 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 1.4270D+00 1.8377D+00 Trust test= 6.77D-01 RLast= 6.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00238 0.00365 0.00477 0.01409 Eigenvalues --- 0.01551 0.01600 0.02694 0.02846 0.02870 Eigenvalues --- 0.04556 0.05973 0.06804 0.15844 0.15992 Eigenvalues --- 0.16001 0.16032 0.16624 0.18434 0.19051 Eigenvalues --- 0.21895 0.22339 0.23362 0.24631 0.24907 Eigenvalues --- 0.25554 0.27817 0.30566 0.31810 0.32649 Eigenvalues --- 0.33221 0.33233 0.34346 0.34741 0.45066 Eigenvalues --- 0.53197 0.53951 0.59044 0.94828 RFO step: Lambda=-1.48084266D-02 EMin= 2.29056094D-03 Quartic linear search produced a step of -0.08976. Iteration 1 RMS(Cart)= 0.09058768 RMS(Int)= 0.01048137 Iteration 2 RMS(Cart)= 0.01011107 RMS(Int)= 0.00572917 Iteration 3 RMS(Cart)= 0.00016549 RMS(Int)= 0.00572725 Iteration 4 RMS(Cart)= 0.00000258 RMS(Int)= 0.00572725 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00572725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78849 0.00314 0.00684 -0.00975 -0.00364 2.78485 R2 2.81290 -0.00273 0.00178 -0.01485 -0.01331 2.79959 R3 2.92282 0.00794 -0.00392 0.02828 0.02435 2.94717 R4 2.06561 0.00234 0.00108 0.00197 0.00305 2.06866 R5 2.49191 0.04203 0.00710 0.11139 0.11805 2.60996 R6 2.04602 0.00038 0.00031 -0.00026 0.00005 2.04606 R7 2.65356 0.00901 -0.00259 0.02278 0.02046 2.67402 R8 3.53653 0.00100 0.00250 -0.00785 -0.00536 3.53117 R9 2.67382 -0.00249 -0.00248 0.00700 0.00523 2.67905 R10 2.04826 0.00105 0.00094 -0.00103 -0.00009 2.04817 R11 2.54837 0.00884 -0.00079 0.01422 0.01391 2.56228 R12 2.03842 0.00120 0.00107 -0.00085 0.00022 2.03865 R13 2.04583 0.00059 0.00090 -0.00198 -0.00109 2.04474 R14 2.26653 -0.00543 -0.00577 0.01871 0.01294 2.27948 R15 2.27946 -0.01804 -0.01364 0.02582 0.01218 2.29165 A1 2.02601 0.00140 -0.00539 0.03281 0.02521 2.05123 A2 1.92248 0.00172 0.00044 -0.00871 -0.00810 1.91438 A3 1.91129 0.00045 -0.00229 0.02352 0.02131 1.93260 A4 1.86428 -0.00355 0.00400 -0.03841 -0.03354 1.83075 A5 1.89996 0.00158 -0.00159 0.02538 0.02309 1.92305 A6 1.82919 -0.00203 0.00560 -0.04368 -0.03811 1.79108 A7 2.11275 -0.00397 -0.00062 -0.00797 -0.01111 2.10164 A8 2.05990 0.00077 0.00034 -0.00253 -0.00046 2.05944 A9 2.11052 0.00320 -0.00083 0.01063 0.01154 2.12207 A10 2.07608 -0.00453 0.00027 -0.00771 -0.01023 2.06585 A11 2.10677 0.00644 -0.00100 0.02218 0.02105 2.12782 A12 2.09313 -0.00161 0.00044 -0.00464 -0.00443 2.08870 A13 2.15310 -0.00077 -0.00108 0.00509 0.00349 2.15659 A14 2.06276 0.00009 0.00143 -0.00774 -0.00609 2.05667 A15 2.06632 0.00074 -0.00028 0.00318 0.00312 2.06944 A16 2.07159 0.00433 0.00233 0.00775 0.00991 2.08150 A17 2.08162 -0.00165 -0.00089 0.00048 -0.00031 2.08131 A18 2.12995 -0.00269 -0.00145 -0.00827 -0.00963 2.12032 A19 2.09860 0.00434 0.00267 0.00440 0.00587 2.10447 A20 2.04520 -0.00246 -0.00052 -0.00629 -0.00631 2.03888 A21 2.13931 -0.00188 -0.00214 0.00169 0.00014 2.13944 A22 2.01993 0.00387 0.00076 0.02130 -0.00507 2.01487 A23 2.00272 -0.00108 0.00410 -0.00220 -0.02528 1.97745 A24 2.25354 -0.00175 -0.00429 0.02796 -0.00503 2.24851 D1 0.25236 -0.00442 0.00692 -0.16119 -0.15431 0.09805 D2 -2.88427 -0.00420 0.02147 -0.18940 -0.16852 -3.05278 D3 -1.86846 -0.00209 0.00521 -0.12705 -0.12131 -1.98977 D4 1.27809 -0.00187 0.01977 -0.15526 -0.13551 1.14258 D5 2.41183 -0.00087 -0.00046 -0.08297 -0.08284 2.32899 D6 -0.72480 -0.00065 0.01410 -0.11118 -0.09704 -0.82184 D7 -0.10752 0.00172 -0.00500 0.08517 0.08150 -0.02602 D8 3.04745 0.00208 -0.00573 0.10175 0.09742 -3.13832 D9 2.04398 0.00214 -0.00511 0.06608 0.06139 2.10537 D10 -1.08424 0.00250 -0.00584 0.08266 0.07731 -1.00694 D11 -2.27285 -0.00122 0.00272 0.00843 0.01133 -2.26152 D12 0.88211 -0.00086 0.00199 0.02501 0.02724 0.90936 D13 0.19724 -0.00381 -0.00872 -0.17457 -0.18119 0.01605 D14 -3.05934 0.00462 0.00490 0.21299 0.21434 -2.84499 D15 -2.01723 -0.00425 -0.00498 -0.18354 -0.18486 -2.20209 D16 1.00938 0.00419 0.00863 0.20401 0.21067 1.22005 D17 2.25159 -0.00356 -0.00798 -0.17542 -0.18070 2.07089 D18 -1.00499 0.00487 0.00563 0.21213 0.21483 -0.79016 D19 -0.25601 0.00413 -0.00690 0.15336 0.14591 -0.11010 D20 3.01441 0.00163 -0.00460 0.06643 0.06070 3.07511 D21 2.88047 0.00389 -0.02177 0.18235 0.16060 3.04107 D22 -0.13229 0.00139 -0.01947 0.09542 0.07539 -0.05690 D23 0.11851 -0.00173 0.00335 -0.06748 -0.06473 0.05378 D24 -2.97391 -0.00302 0.00071 -0.08063 -0.07969 -3.05360 D25 3.13230 0.00136 0.00094 0.02078 0.02045 -3.13043 D26 0.03988 0.00007 -0.00170 0.00764 0.00549 0.04537 D27 0.02357 -0.00030 -0.00094 -0.00499 -0.00571 0.01786 D28 -3.12440 -0.00093 -0.00032 -0.01172 -0.01103 -3.13543 D29 3.11590 0.00098 0.00172 0.00789 0.00910 3.12500 D30 -0.03207 0.00034 0.00234 0.00117 0.00379 -0.02828 D31 -0.01962 -0.00105 0.00219 -0.01346 -0.00973 -0.02935 D32 3.10785 -0.00143 0.00297 -0.03102 -0.02663 3.08123 D33 3.12854 -0.00040 0.00156 -0.00658 -0.00433 3.12421 D34 -0.02717 -0.00078 0.00233 -0.02414 -0.02123 -0.04840 Item Value Threshold Converged? Maximum Force 0.042025 0.000450 NO RMS Force 0.006194 0.000300 NO Maximum Displacement 0.401312 0.001800 NO RMS Displacement 0.091747 0.001200 NO Predicted change in Energy=-1.134716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106372 -0.051550 0.120885 2 6 0 0.096231 0.050571 1.590986 3 6 0 1.269596 -0.074524 2.308684 4 6 0 2.447791 -0.435690 1.613180 5 6 0 2.504554 -0.615517 0.208086 6 6 0 1.385555 -0.416430 -0.531292 7 1 0 1.380814 -0.485124 -1.611130 8 1 0 3.439830 -0.897082 -0.249952 9 1 0 3.344832 -0.612963 2.195081 10 35 0 1.322336 0.151315 4.162853 11 1 0 -0.851609 0.233807 2.081219 12 7 0 -0.284381 1.322929 -0.503935 13 8 0 -0.502973 2.207911 0.286037 14 8 0 -0.614854 1.244040 -1.668055 15 1 0 -0.696260 -0.709455 -0.227372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473679 0.000000 3 C 2.477919 1.381131 0.000000 4 C 2.802990 2.401411 1.415030 0.000000 5 C 2.465145 2.855889 2.496058 1.417691 0.000000 6 C 1.481479 2.526759 2.862832 2.393214 1.355903 7 H 2.193642 3.491514 3.942829 3.396624 2.142274 8 H 3.458958 3.932779 3.454437 2.160621 1.078805 9 H 3.886528 3.370255 2.146958 1.083844 2.157365 10 Br 4.225781 2.850961 1.868616 2.848167 4.198315 11 H 2.200470 1.082731 2.155532 3.399019 3.936218 12 N 1.559577 2.480414 3.504076 3.878103 3.470260 13 O 2.346005 2.591534 3.527409 4.178150 4.125898 14 O 2.323581 3.542790 4.593933 4.792472 4.087611 15 H 1.094687 2.124172 3.270979 3.653441 3.231665 6 7 8 9 10 6 C 0.000000 7 H 1.082031 0.000000 8 H 2.128432 2.502411 0.000000 9 H 3.363109 4.284968 2.463317 0.000000 10 Br 4.728776 5.809247 5.005573 2.923481 0.000000 11 H 3.500418 4.374245 5.012956 4.282535 3.010987 12 N 2.411391 2.695888 4.343122 4.919711 5.072783 13 O 3.334925 3.794777 5.047173 5.138812 4.753003 14 O 2.837434 2.641201 4.799572 5.835358 6.240693 15 H 2.124191 2.505863 4.140406 4.712538 4.908129 11 12 13 14 15 11 H 0.000000 12 N 2.861985 0.000000 13 O 2.690969 1.206247 0.000000 14 O 3.890203 1.212688 2.181752 0.000000 15 H 2.498693 2.092060 2.968496 2.428650 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630574 0.107632 0.691880 2 6 0 0.257157 -0.426564 0.682294 3 6 0 -0.770692 0.297384 0.110499 4 6 0 -0.498567 1.611247 -0.338971 5 6 0 0.788024 2.204846 -0.292367 6 6 0 1.832808 1.485570 0.186736 7 1 0 2.846033 1.865150 0.196043 8 1 0 0.915759 3.214935 -0.649052 9 1 0 -1.328646 2.201555 -0.709408 10 35 0 -2.506018 -0.383608 -0.018419 11 1 0 0.087002 -1.399204 1.126507 12 7 0 2.547627 -0.784788 -0.199680 13 8 0 1.999677 -1.713635 -0.740073 14 8 0 3.730261 -0.616633 0.009398 15 1 0 2.081749 -0.001197 1.683311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0908192 0.5034725 0.4252897 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 733.9793710194 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.30D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.003399 0.000464 -0.010054 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) = -3010.60774902 A.U. after 17 cycles NFock= 17 Conv=0.68D-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 0.018053128 -0.003644285 0.001026133 2 6 0.019991591 -0.000928572 0.011096000 3 6 -0.018329077 -0.001825790 -0.010252369 4 6 -0.002569771 -0.002531957 -0.006738498 5 6 -0.001632127 -0.000427804 0.007048621 6 6 -0.001221687 -0.000264764 0.004183329 7 1 0.000395550 0.001074636 -0.001233810 8 1 0.001149872 0.000292464 -0.000536457 9 1 0.001316253 0.002304513 0.000256645 10 35 -0.000060484 -0.000757290 -0.001736851 11 1 0.000945392 0.002780409 0.000453741 12 7 -0.056831992 -0.001621387 -0.008710438 13 8 0.016838995 -0.003704950 -0.014711705 14 8 0.022666815 0.009316716 0.019966546 15 1 -0.000712457 -0.000061942 -0.000110889 ------------------------------------------------------------------- Cartesian Forces: Max 0.056831992 RMS 0.011817345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025954874 RMS 0.005973718 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 2.41D-04 DEPred=-1.13D-02 R=-2.12D-02 Trust test=-2.12D-02 RLast= 6.75D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51125. Iteration 1 RMS(Cart)= 0.04682020 RMS(Int)= 0.00271902 Iteration 2 RMS(Cart)= 0.00253632 RMS(Int)= 0.00143400 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00143398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78485 0.00094 0.00186 0.00000 0.00203 2.78688 R2 2.79959 -0.00250 0.00680 0.00000 0.00686 2.80645 R3 2.94717 0.00925 -0.01245 0.00000 -0.01245 2.93472 R4 2.06866 0.00059 -0.00156 0.00000 -0.00156 2.06710 R5 2.60996 -0.02127 -0.06035 0.00000 -0.06026 2.54970 R6 2.04606 -0.00015 -0.00003 0.00000 -0.00003 2.04604 R7 2.67402 -0.00120 -0.01046 0.00000 -0.01052 2.66350 R8 3.53117 -0.00182 0.00274 0.00000 0.00274 3.53391 R9 2.67905 -0.00791 -0.00267 0.00000 -0.00283 2.67621 R10 2.04817 0.00085 0.00004 0.00000 0.00004 2.04821 R11 2.56228 -0.00171 -0.00711 0.00000 -0.00722 2.55507 R12 2.03865 0.00115 -0.00011 0.00000 -0.00011 2.03853 R13 2.04474 0.00116 0.00056 0.00000 0.00056 2.04530 R14 2.27948 -0.01540 -0.00662 0.00000 -0.00662 2.27286 R15 2.29165 -0.02595 -0.00623 0.00000 -0.00623 2.28542 A1 2.05123 -0.00232 -0.01289 0.00000 -0.01235 2.03887 A2 1.91438 0.00182 0.00414 0.00000 0.00409 1.91847 A3 1.93260 0.00080 -0.01089 0.00000 -0.01086 1.92174 A4 1.83075 0.00179 0.01715 0.00000 0.01696 1.84771 A5 1.92305 0.00062 -0.01180 0.00000 -0.01156 1.91149 A6 1.79108 -0.00271 0.01948 0.00000 0.01949 1.81057 A7 2.10164 0.00175 0.00568 0.00000 0.00638 2.10802 A8 2.05944 -0.00004 0.00023 0.00000 -0.00010 2.05933 A9 2.12207 -0.00171 -0.00590 0.00000 -0.00624 2.11583 A10 2.06585 0.00232 0.00523 0.00000 0.00592 2.07177 A11 2.12782 -0.00095 -0.01076 0.00000 -0.01073 2.11708 A12 2.08870 -0.00134 0.00226 0.00000 0.00234 2.09104 A13 2.15659 0.00047 -0.00178 0.00000 -0.00164 2.15494 A14 2.05667 -0.00026 0.00311 0.00000 0.00306 2.05973 A15 2.06944 -0.00018 -0.00159 0.00000 -0.00165 2.06779 A16 2.08150 -0.00161 -0.00506 0.00000 -0.00500 2.07650 A17 2.08131 0.00080 0.00016 0.00000 0.00013 2.08144 A18 2.12032 0.00081 0.00493 0.00000 0.00490 2.12522 A19 2.10447 -0.00051 -0.00300 0.00000 -0.00270 2.10176 A20 2.03888 0.00034 0.00323 0.00000 0.00310 2.04199 A21 2.13944 0.00016 -0.00007 0.00000 -0.00021 2.13923 A22 2.01487 0.00717 0.00259 0.00000 0.00958 2.02444 A23 1.97745 0.00647 0.01292 0.00000 0.01991 1.99736 A24 2.24851 -0.00583 0.00257 0.00000 0.00959 2.25810 D1 0.09805 -0.00070 0.07889 0.00000 0.07896 0.17701 D2 -3.05278 -0.00050 0.08615 0.00000 0.08633 -2.96645 D3 -1.98977 -0.00290 0.06202 0.00000 0.06192 -1.92785 D4 1.14258 -0.00270 0.06928 0.00000 0.06929 1.21187 D5 2.32899 -0.00110 0.04235 0.00000 0.04221 2.37120 D6 -0.82184 -0.00090 0.04961 0.00000 0.04959 -0.77226 D7 -0.02602 -0.00009 -0.04167 0.00000 -0.04201 -0.06803 D8 -3.13832 0.00024 -0.04980 0.00000 -0.05017 3.09469 D9 2.10537 0.00218 -0.03139 0.00000 -0.03148 2.07389 D10 -1.00694 0.00251 -0.03952 0.00000 -0.03964 -1.04658 D11 -2.26152 0.00022 -0.00579 0.00000 -0.00581 -2.26733 D12 0.90936 0.00054 -0.01393 0.00000 -0.01397 0.89539 D13 0.01605 0.01103 0.09263 0.00000 0.09261 0.10866 D14 -2.84499 -0.01299 -0.10958 0.00000 -0.10921 -2.95421 D15 -2.20209 0.01160 0.09451 0.00000 0.09410 -2.10799 D16 1.22005 -0.01241 -0.10770 0.00000 -0.10773 1.11232 D17 2.07089 0.01134 0.09238 0.00000 0.09223 2.16312 D18 -0.79016 -0.01268 -0.10983 0.00000 -0.10959 -0.89975 D19 -0.11010 0.00109 -0.07460 0.00000 -0.07445 -0.18455 D20 3.07511 0.00036 -0.03103 0.00000 -0.03075 3.04437 D21 3.04107 0.00087 -0.08211 0.00000 -0.08210 2.95897 D22 -0.05690 0.00015 -0.03854 0.00000 -0.03840 -0.09530 D23 0.05378 -0.00076 0.03310 0.00000 0.03324 0.08702 D24 -3.05360 -0.00177 0.04074 0.00000 0.04068 -3.01292 D25 -3.13043 -0.00004 -0.01046 0.00000 -0.01013 -3.14056 D26 0.04537 -0.00105 -0.00281 0.00000 -0.00270 0.04268 D27 0.01786 -0.00004 0.00292 0.00000 0.00285 0.02071 D28 -3.13543 -0.00025 0.00564 0.00000 0.00537 -3.13006 D29 3.12500 0.00098 -0.00465 0.00000 -0.00453 3.12047 D30 -0.02828 0.00076 -0.00194 0.00000 -0.00201 -0.03029 D31 -0.02935 0.00074 0.00497 0.00000 0.00458 -0.02477 D32 3.08123 0.00040 0.01361 0.00000 0.01326 3.09449 D33 3.12421 0.00096 0.00221 0.00000 0.00203 3.12623 D34 -0.04840 0.00061 0.01085 0.00000 0.01071 -0.03769 Item Value Threshold Converged? Maximum Force 0.025955 0.000450 NO RMS Force 0.005974 0.000300 NO Maximum Displacement 0.208343 0.001800 NO RMS Displacement 0.047082 0.001200 NO Predicted change in Energy=-3.646194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092722 -0.057184 0.121884 2 6 0 0.098765 0.016758 1.594770 3 6 0 1.256754 -0.045065 2.284481 4 6 0 2.434366 -0.405961 1.599232 5 6 0 2.491675 -0.610627 0.199080 6 6 0 1.370720 -0.431598 -0.535449 7 1 0 1.358374 -0.530444 -1.613180 8 1 0 3.428013 -0.896264 -0.254103 9 1 0 3.332669 -0.571029 2.182819 10 35 0 1.298015 0.201015 4.137825 11 1 0 -0.851750 0.123557 2.102110 12 7 0 -0.304322 1.320258 -0.475428 13 8 0 -0.421103 2.222179 0.311653 14 8 0 -0.534204 1.303316 -1.662650 15 1 0 -0.702860 -0.726677 -0.217770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474754 0.000000 3 C 2.456002 1.349244 0.000000 4 C 2.790609 2.373551 1.409461 0.000000 5 C 2.463176 2.840349 2.488732 1.416191 0.000000 6 C 1.485110 2.521255 2.848578 2.385134 1.352082 7 H 2.199158 3.489555 3.929081 3.390110 2.138946 8 H 3.459709 3.916099 3.447218 2.159301 1.078745 9 H 3.874112 3.339076 2.143921 1.083868 2.155007 10 Br 4.200855 2.817673 1.870065 2.846782 4.194914 11 H 2.201361 1.082717 2.123082 3.366278 3.916508 12 N 1.552988 2.479378 3.452269 3.845056 3.464229 13 O 2.344253 2.603946 3.442041 4.088848 4.064695 14 O 2.329926 3.559026 4.539328 4.730106 4.035488 15 H 1.093863 2.116743 3.250529 3.639580 3.223707 6 7 8 9 10 6 C 0.000000 7 H 1.082325 0.000000 8 H 2.127798 2.502862 0.000000 9 H 3.355244 4.278913 2.460377 0.000000 10 Br 4.716458 5.797649 5.002993 2.925392 0.000000 11 H 3.493463 4.372155 4.990805 4.242443 2.961693 12 N 2.424534 2.735715 4.346525 4.885790 5.010219 13 O 3.312211 3.801112 4.986026 5.039253 4.656186 14 O 2.812337 2.635711 4.745663 5.766585 6.182039 15 H 2.118425 2.496871 4.134512 4.698143 4.882143 11 12 13 14 15 11 H 0.000000 12 N 2.894041 0.000000 13 O 2.792026 1.202745 0.000000 14 O 3.958040 1.209391 2.180589 0.000000 15 H 2.475259 2.101229 3.009223 2.497397 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623062 0.097199 0.721916 2 6 0 0.230140 -0.387128 0.731551 3 6 0 -0.745476 0.303807 0.106057 4 6 0 -0.461669 1.602576 -0.362168 5 6 0 0.825662 2.189909 -0.303734 6 6 0 1.851429 1.470347 0.204359 7 1 0 2.866132 1.845458 0.237494 8 1 0 0.964243 3.194111 -0.672603 9 1 0 -1.282092 2.193589 -0.752526 10 35 0 -2.484501 -0.371626 -0.023277 11 1 0 0.017260 -1.311827 1.252983 12 7 0 2.502313 -0.837770 -0.152453 13 8 0 1.918015 -1.699146 -0.755131 14 8 0 3.691606 -0.640345 -0.056358 15 1 0 2.059952 0.005630 1.720554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0899405 0.5130421 0.4338522 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 737.6237468843 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.46D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001445 0.000258 -0.005232 Ang= -0.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001949 -0.000210 0.004825 Ang= 0.60 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) = -3010.61172879 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 0.010752395 -0.010081240 0.001504543 2 6 -0.005957606 0.002983823 -0.003469299 3 6 0.001251698 -0.005279483 0.008153998 4 6 0.003457195 -0.002047719 -0.007712545 5 6 0.000786949 -0.001036489 0.007880125 6 6 -0.004714170 0.002889315 0.000735683 7 1 0.000437611 0.002205787 -0.001086191 8 1 0.000931887 -0.000200189 -0.000740741 9 1 0.001317283 0.002296325 0.000396975 10 35 0.001074765 -0.000725267 -0.000378337 11 1 0.000209803 0.004853528 -0.000322014 12 7 -0.023080541 0.008124138 -0.015506941 13 8 0.005520125 -0.006431090 -0.010454161 14 8 0.009440479 0.002635279 0.022346756 15 1 -0.001427873 -0.000186720 -0.001347851 ------------------------------------------------------------------- Cartesian Forces: Max 0.023080541 RMS 0.006995907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023773574 RMS 0.003879761 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00257 0.00377 0.01274 0.01413 Eigenvalues --- 0.01560 0.01919 0.02722 0.02846 0.02883 Eigenvalues --- 0.04616 0.05827 0.06969 0.15850 0.15987 Eigenvalues --- 0.15997 0.16004 0.16700 0.18375 0.19155 Eigenvalues --- 0.21933 0.22406 0.23438 0.24555 0.24984 Eigenvalues --- 0.25574 0.26682 0.30670 0.31350 0.32084 Eigenvalues --- 0.33221 0.33234 0.33500 0.34630 0.44953 Eigenvalues --- 0.53274 0.54006 0.58166 0.90637 RFO step: Lambda=-1.32927357D-02 EMin= 2.29988338D-03 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.09473211 RMS(Int)= 0.00981681 Iteration 2 RMS(Cart)= 0.00827524 RMS(Int)= 0.00555111 Iteration 3 RMS(Cart)= 0.00008358 RMS(Int)= 0.00555068 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00555068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78688 0.00192 0.00000 0.02807 0.02698 2.81386 R2 2.80645 -0.00289 0.00000 -0.02067 -0.02104 2.78541 R3 2.93472 0.00731 0.00000 0.04049 0.04049 2.97521 R4 2.06710 0.00157 0.00000 0.01238 0.01238 2.07948 R5 2.54970 0.00835 -0.00002 0.21510 0.21442 2.76412 R6 2.04604 0.00014 0.00000 0.00160 0.00160 2.04764 R7 2.66350 0.00399 0.00000 0.02592 0.02637 2.68987 R8 3.53391 -0.00045 0.00000 -0.00124 -0.00124 3.53267 R9 2.67621 -0.00521 0.00000 -0.00904 -0.00796 2.66825 R10 2.04821 0.00096 0.00000 0.00583 0.00583 2.05404 R11 2.55507 0.00359 0.00000 0.02180 0.02250 2.57756 R12 2.03853 0.00117 0.00000 0.00743 0.00743 2.04597 R13 2.04530 0.00088 0.00000 0.00422 0.00422 2.04951 R14 2.27286 -0.01219 0.00000 -0.02140 -0.02140 2.25146 R15 2.28542 -0.02377 0.00000 -0.06981 -0.06981 2.21561 A1 2.03887 -0.00041 0.00000 0.01515 0.01199 2.05086 A2 1.91847 0.00155 0.00000 -0.00127 -0.00159 1.91687 A3 1.92174 0.00072 0.00000 0.02757 0.02816 1.94990 A4 1.84771 -0.00078 0.00000 -0.03314 -0.03161 1.81610 A5 1.91149 0.00101 0.00000 0.03430 0.03310 1.94459 A6 1.81057 -0.00239 0.00001 -0.05382 -0.05381 1.75676 A7 2.10802 -0.00090 0.00000 -0.02038 -0.02436 2.08366 A8 2.05933 0.00029 0.00000 0.00386 0.00584 2.06518 A9 2.11583 0.00061 0.00000 0.01651 0.01850 2.13433 A10 2.07177 -0.00094 0.00000 -0.01512 -0.01950 2.05227 A11 2.11708 0.00260 0.00000 0.03341 0.03251 2.14959 A12 2.09104 -0.00153 0.00000 -0.00936 -0.01014 2.08089 A13 2.15494 -0.00022 0.00000 0.00033 -0.00055 2.15439 A14 2.05973 -0.00005 0.00000 -0.00360 -0.00362 2.05611 A15 2.06779 0.00031 0.00000 0.00491 0.00489 2.07268 A16 2.07650 0.00118 0.00000 0.02606 0.02582 2.10231 A17 2.08144 -0.00032 0.00000 -0.00345 -0.00333 2.07811 A18 2.12522 -0.00086 0.00000 -0.02273 -0.02267 2.10254 A19 2.10176 0.00168 0.00000 0.02268 0.02079 2.12255 A20 2.04199 -0.00095 0.00000 -0.01312 -0.01245 2.02954 A21 2.13923 -0.00073 0.00000 -0.01009 -0.00920 2.13003 A22 2.02444 0.00302 0.00000 0.02777 0.00212 2.02656 A23 1.99736 0.00028 0.00000 0.00555 -0.02017 1.97719 A24 2.25810 -0.00267 0.00000 -0.00068 -0.02806 2.23004 D1 0.17701 -0.00253 0.00002 -0.18830 -0.18758 -0.01057 D2 -2.96645 -0.00243 0.00002 -0.19251 -0.19299 3.12374 D3 -1.92785 -0.00242 0.00002 -0.15406 -0.15281 -2.08067 D4 1.21187 -0.00233 0.00002 -0.15827 -0.15823 1.05364 D5 2.37120 -0.00082 0.00001 -0.10403 -0.10263 2.26858 D6 -0.77226 -0.00073 0.00001 -0.10824 -0.10804 -0.88030 D7 -0.06803 0.00104 -0.00001 0.09242 0.09488 0.02685 D8 3.09469 0.00140 -0.00001 0.11992 0.12232 -3.06617 D9 2.07389 0.00216 -0.00001 0.07484 0.07599 2.14989 D10 -1.04658 0.00253 -0.00001 0.10234 0.10344 -0.94314 D11 -2.26733 -0.00052 0.00000 0.01188 0.01259 -2.25474 D12 0.89539 -0.00016 0.00000 0.03939 0.04003 0.93542 D13 0.10866 0.00343 0.00003 0.18732 0.18324 0.29190 D14 -2.95421 -0.00391 -0.00003 -0.20295 -0.20136 3.12762 D15 -2.10799 0.00350 0.00003 0.19153 0.19013 -1.91787 D16 1.11232 -0.00385 -0.00003 -0.19874 -0.19447 0.91786 D17 2.16312 0.00371 0.00003 0.18981 0.18677 2.34989 D18 -0.89975 -0.00364 -0.00003 -0.20046 -0.19782 -1.09757 D19 -0.18455 0.00252 -0.00002 0.18119 0.18053 -0.00402 D20 3.04437 0.00086 -0.00001 0.06358 0.06135 3.10571 D21 2.95897 0.00243 -0.00002 0.18555 0.18618 -3.13803 D22 -0.09530 0.00076 -0.00001 0.06794 0.06700 -0.02830 D23 0.08702 -0.00121 0.00001 -0.08184 -0.08273 0.00429 D24 -3.01292 -0.00235 0.00001 -0.12917 -0.12865 -3.14157 D25 -3.14056 0.00064 0.00000 0.03618 0.03382 -3.10674 D26 0.04268 -0.00050 0.00000 -0.01115 -0.01210 0.03057 D27 0.02071 -0.00012 0.00000 -0.00931 -0.00906 0.01165 D28 -3.13006 -0.00050 0.00000 -0.02387 -0.02215 3.13098 D29 3.12047 0.00101 0.00000 0.03803 0.03708 -3.12563 D30 -0.03029 0.00063 0.00000 0.02347 0.02399 -0.00630 D31 -0.02477 -0.00003 0.00000 -0.00551 -0.00277 -0.02754 D32 3.09449 -0.00042 0.00000 -0.03460 -0.03181 3.06268 D33 3.12623 0.00036 0.00000 0.00932 0.01040 3.13663 D34 -0.03769 -0.00003 0.00000 -0.01977 -0.01864 -0.05634 Item Value Threshold Converged? Maximum Force 0.023774 0.000450 NO RMS Force 0.003880 0.000300 NO Maximum Displacement 0.306991 0.001800 NO RMS Displacement 0.095516 0.001200 NO Predicted change in Energy=-1.076858D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048226 -0.092248 0.134429 2 6 0 0.037755 0.046774 1.616920 3 6 0 1.282764 -0.132689 2.363423 4 6 0 2.457703 -0.440864 1.621358 5 6 0 2.477534 -0.574553 0.215862 6 6 0 1.337899 -0.395115 -0.511801 7 1 0 1.337547 -0.420417 -1.596062 8 1 0 3.414146 -0.800894 -0.277817 9 1 0 3.384902 -0.574993 2.172515 10 35 0 1.401880 0.072299 4.217739 11 1 0 -0.899991 0.286009 2.104265 12 7 0 -0.405088 1.260206 -0.532015 13 8 0 -0.377285 2.224513 0.167142 14 8 0 -0.404367 1.222526 -1.703860 15 1 0 -0.745789 -0.768319 -0.216824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489031 0.000000 3 C 2.548359 1.462710 0.000000 4 C 2.852731 2.468595 1.423417 0.000000 5 C 2.478061 2.881238 2.496946 1.411979 0.000000 6 C 1.473974 2.533198 2.887702 2.409652 1.363987 7 H 2.182807 3.497282 3.970304 3.406899 2.146252 8 H 3.464325 3.963406 3.459110 2.156681 1.082678 9 H 3.939574 3.449445 2.156632 1.086951 2.156805 10 Br 4.304983 2.936963 1.869411 2.849438 4.194099 11 H 2.218659 1.083562 2.237608 3.469244 3.964128 12 N 1.574412 2.507279 3.629403 3.965631 3.497880 13 O 2.355741 2.648898 3.624336 4.154051 3.998392 14 O 2.304947 3.550415 4.607148 4.692056 3.901305 15 H 1.100414 2.154282 3.343161 3.707898 3.258002 6 7 8 9 10 6 C 0.000000 7 H 1.084557 0.000000 8 H 2.128428 2.488935 0.000000 9 H 3.380552 4.291589 2.460898 0.000000 10 Br 4.753012 5.834998 5.002171 2.921353 0.000000 11 H 3.509400 4.381557 5.046529 4.371074 3.132260 12 N 2.403851 2.644516 4.347332 5.004644 5.218852 13 O 3.203947 3.611813 4.870937 5.100275 4.919836 14 O 2.659560 2.396904 4.550700 5.711035 6.296896 15 H 2.137300 2.522623 4.160510 4.775869 4.998447 11 12 13 14 15 11 H 0.000000 12 N 2.853763 0.000000 13 O 2.789886 1.191420 0.000000 14 O 3.952787 1.172451 2.122584 0.000000 15 H 2.553985 2.080946 3.039781 2.508249 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647720 0.046241 0.768866 2 6 0 0.273128 -0.523441 0.712545 3 6 0 -0.811492 0.274216 0.140825 4 6 0 -0.491466 1.576963 -0.335147 5 6 0 0.808643 2.125598 -0.286127 6 6 0 1.845923 1.401214 0.223557 7 1 0 2.866391 1.768190 0.208171 8 1 0 0.974530 3.121210 -0.677829 9 1 0 -1.294773 2.172835 -0.760701 10 35 0 -2.562658 -0.356508 -0.033244 11 1 0 0.115717 -1.525214 1.094357 12 7 0 2.632561 -0.851261 -0.069794 13 8 0 2.126629 -1.608817 -0.837665 14 8 0 3.733409 -0.447907 -0.078777 15 1 0 2.088203 -0.051372 1.772538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2012776 0.4820942 0.4170865 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 730.2465660033 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.63D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.013468 0.001781 -0.006208 Ang= -1.71 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) = -3010.59933882 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0019 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004118855 -0.000038769 0.018472206 2 6 0.061696339 -0.012974659 0.024854536 3 6 -0.050762530 0.006529248 -0.040259022 4 6 -0.013755000 0.001362781 0.003171495 5 6 -0.006668512 -0.001420512 -0.002890739 6 6 0.007258500 -0.002328236 0.002871068 7 1 0.000982050 -0.000892479 0.001444746 8 1 -0.001123459 0.000738722 0.000580094 9 1 -0.001262184 0.001636735 -0.000539474 10 35 -0.003626824 -0.000916591 -0.005814138 11 1 0.002477653 0.001079376 0.002274388 12 7 0.043180405 0.011772678 0.014848451 13 8 -0.016822753 0.005731037 0.015350389 14 8 -0.020778741 -0.006142491 -0.038062766 15 1 0.003323911 -0.004136840 0.003698766 ------------------------------------------------------------------- Cartesian Forces: Max 0.061696339 RMS 0.017838359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075915140 RMS 0.011568565 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 1.24D-02 DEPred=-1.08D-02 R=-1.15D+00 Trust test=-1.15D+00 RLast= 7.61D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75004. Iteration 1 RMS(Cart)= 0.07089715 RMS(Int)= 0.00452291 Iteration 2 RMS(Cart)= 0.00495512 RMS(Int)= 0.00102141 Iteration 3 RMS(Cart)= 0.00002118 RMS(Int)= 0.00102123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81386 -0.01213 -0.02024 0.00000 -0.02003 2.79383 R2 2.78541 -0.00194 0.01578 0.00000 0.01586 2.80127 R3 2.97521 0.01148 -0.03037 0.00000 -0.03037 2.94484 R4 2.07948 -0.00104 -0.00929 0.00000 -0.00929 2.07020 R5 2.76412 -0.07592 -0.16082 0.00000 -0.16073 2.60340 R6 2.04764 -0.00089 -0.00120 0.00000 -0.00120 2.04644 R7 2.68987 -0.01274 -0.01978 0.00000 -0.01987 2.67000 R8 3.53267 -0.00610 0.00093 0.00000 0.00093 3.53360 R9 2.66825 -0.00436 0.00597 0.00000 0.00578 2.67403 R10 2.05404 -0.00155 -0.00437 0.00000 -0.00437 2.04967 R11 2.57756 -0.01407 -0.01687 0.00000 -0.01699 2.56057 R12 2.04597 -0.00139 -0.00558 0.00000 -0.00558 2.04039 R13 2.04951 -0.00142 -0.00316 0.00000 -0.00316 2.04635 R14 2.25146 0.01326 0.01605 0.00000 0.01605 2.26751 R15 2.21561 0.03822 0.05236 0.00000 0.05236 2.26797 A1 2.05086 0.00063 -0.00899 0.00000 -0.00843 2.04244 A2 1.91687 -0.00215 0.00120 0.00000 0.00126 1.91814 A3 1.94990 -0.00213 -0.02112 0.00000 -0.02123 1.92867 A4 1.81610 0.00405 0.02371 0.00000 0.02345 1.83955 A5 1.94459 -0.00146 -0.02483 0.00000 -0.02461 1.91999 A6 1.75676 0.00167 0.04036 0.00000 0.04036 1.79712 A7 2.08366 0.00719 0.01827 0.00000 0.01906 2.10272 A8 2.06518 -0.00035 -0.00438 0.00000 -0.00477 2.06040 A9 2.13433 -0.00684 -0.01387 0.00000 -0.01427 2.12006 A10 2.05227 0.00649 0.01463 0.00000 0.01543 2.06770 A11 2.14959 -0.00870 -0.02438 0.00000 -0.02424 2.12536 A12 2.08089 0.00224 0.00761 0.00000 0.00780 2.08869 A13 2.15439 0.00171 0.00041 0.00000 0.00058 2.15496 A14 2.05611 -0.00127 0.00271 0.00000 0.00272 2.05883 A15 2.07268 -0.00043 -0.00367 0.00000 -0.00366 2.06902 A16 2.10231 -0.00713 -0.01937 0.00000 -0.01931 2.08300 A17 2.07811 0.00363 0.00250 0.00000 0.00247 2.08058 A18 2.10254 0.00350 0.01700 0.00000 0.01699 2.11953 A19 2.12255 -0.00887 -0.01559 0.00000 -0.01524 2.10732 A20 2.02954 0.00555 0.00934 0.00000 0.00920 2.03874 A21 2.13003 0.00333 0.00690 0.00000 0.00674 2.13677 A22 2.02656 -0.00287 -0.00159 0.00000 0.00329 2.02986 A23 1.97719 0.00770 0.01513 0.00000 0.02001 1.99720 A24 2.23004 0.00381 0.02105 0.00000 0.02593 2.25597 D1 -0.01057 0.00133 0.14069 0.00000 0.14060 0.13003 D2 3.12374 0.00151 0.14475 0.00000 0.14486 -3.01458 D3 -2.08067 -0.00277 0.11462 0.00000 0.11441 -1.96626 D4 1.05364 -0.00259 0.11868 0.00000 0.11867 1.17231 D5 2.26858 -0.00242 0.07697 0.00000 0.07673 2.34531 D6 -0.88030 -0.00224 0.08104 0.00000 0.08099 -0.79931 D7 0.02685 -0.00109 -0.07116 0.00000 -0.07163 -0.04478 D8 -3.06617 -0.00141 -0.09175 0.00000 -0.09221 3.12480 D9 2.14989 -0.00036 -0.05700 0.00000 -0.05722 2.09267 D10 -0.94314 -0.00069 -0.07758 0.00000 -0.07779 -1.02093 D11 -2.25474 0.00297 -0.00944 0.00000 -0.00957 -2.26431 D12 0.93542 0.00264 -0.03003 0.00000 -0.03014 0.90528 D13 0.29190 -0.01101 -0.13744 0.00000 -0.13718 0.15472 D14 3.12762 0.01558 0.15103 0.00000 0.15122 -3.00434 D15 -1.91787 -0.01310 -0.14260 0.00000 -0.14284 -2.06070 D16 0.91786 0.01349 0.14586 0.00000 0.14557 1.06342 D17 2.34989 -0.01345 -0.14009 0.00000 -0.14002 2.20987 D18 -1.09757 0.01313 0.14838 0.00000 0.14838 -0.94919 D19 -0.00402 -0.00078 -0.13540 0.00000 -0.13532 -0.13935 D20 3.10571 0.00037 -0.04601 0.00000 -0.04561 3.06010 D21 -3.13803 -0.00100 -0.13964 0.00000 -0.13978 3.00538 D22 -0.02830 0.00015 -0.05025 0.00000 -0.05006 -0.07836 D23 0.00429 -0.00020 0.06205 0.00000 0.06223 0.06652 D24 -3.14157 -0.00026 0.09649 0.00000 0.09641 -3.04516 D25 -3.10674 -0.00110 -0.02536 0.00000 -0.02493 -3.13168 D26 0.03057 -0.00116 0.00908 0.00000 0.00925 0.03982 D27 0.01165 0.00066 0.00680 0.00000 0.00676 0.01841 D28 3.13098 0.00033 0.01662 0.00000 0.01629 -3.13592 D29 -3.12563 0.00072 -0.02781 0.00000 -0.02763 3.12993 D30 -0.00630 0.00040 -0.01799 0.00000 -0.01809 -0.02440 D31 -0.02754 0.00027 0.00208 0.00000 0.00155 -0.02599 D32 3.06268 0.00065 0.02386 0.00000 0.02333 3.08601 D33 3.13663 0.00059 -0.00780 0.00000 -0.00800 3.12863 D34 -0.05634 0.00097 0.01398 0.00000 0.01377 -0.04256 Item Value Threshold Converged? Maximum Force 0.075915 0.000450 NO RMS Force 0.011569 0.000300 NO Maximum Displacement 0.233247 0.001800 NO RMS Displacement 0.071687 0.001200 NO Predicted change in Energy=-1.094212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081378 -0.066805 0.125223 2 6 0 0.083057 0.022773 1.600938 3 6 0 1.263806 -0.066684 2.305047 4 6 0 2.440675 -0.415021 1.605096 5 6 0 2.488514 -0.601989 0.203283 6 6 0 1.362851 -0.422809 -0.529378 7 1 0 1.353912 -0.503200 -1.609236 8 1 0 3.425156 -0.872998 -0.260472 9 1 0 3.346679 -0.572575 2.180225 10 35 0 1.325028 0.169670 4.158941 11 1 0 -0.865822 0.162580 2.103747 12 7 0 -0.329924 1.305045 -0.489018 13 8 0 -0.411404 2.226677 0.275017 14 8 0 -0.502332 1.285494 -1.676567 15 1 0 -0.713741 -0.737923 -0.217572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478432 0.000000 3 C 2.479873 1.377658 0.000000 4 C 2.806700 2.397925 1.412902 0.000000 5 C 2.467149 2.851314 2.490758 1.415035 0.000000 6 C 1.482369 2.524810 2.858427 2.391180 1.354996 7 H 2.195024 3.492412 3.939578 3.394224 2.140632 8 H 3.461150 3.928980 3.450140 2.158539 1.079728 9 H 3.891148 3.367676 2.147060 1.084638 2.155368 10 Br 4.227702 2.847358 1.869902 2.847570 4.194805 11 H 2.205530 1.082929 2.151372 3.393406 3.930382 12 N 1.558343 2.486502 3.496915 3.875585 3.472701 13 O 2.350602 2.619113 3.490968 4.108775 4.051669 14 O 2.327204 3.560785 4.560798 4.724654 4.005195 15 H 1.095500 2.126152 3.274884 3.657420 3.232651 6 7 8 9 10 6 C 0.000000 7 H 1.082883 0.000000 8 H 2.127929 2.499193 0.000000 9 H 3.361540 4.282049 2.460369 0.000000 10 Br 4.725759 5.807362 5.002890 2.924605 0.000000 11 H 3.499002 4.376840 5.007440 4.276853 3.003947 12 N 2.419214 2.712921 4.347037 4.916068 5.062752 13 O 3.288588 3.757522 4.961242 5.058539 4.725605 14 O 2.777274 2.578683 4.699955 5.756922 6.215904 15 H 2.123383 2.503400 4.141323 4.718451 4.912654 11 12 13 14 15 11 H 0.000000 12 N 2.883547 0.000000 13 O 2.794861 1.199914 0.000000 14 O 3.960282 1.200158 2.168587 0.000000 15 H 2.494505 2.096358 3.020415 2.503513 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628963 0.086771 0.735112 2 6 0 0.240073 -0.419903 0.729908 3 6 0 -0.762847 0.296759 0.114694 4 6 0 -0.470393 1.596257 -0.356547 5 6 0 0.819878 2.174556 -0.300919 6 6 0 1.848786 1.454858 0.208393 7 1 0 2.864918 1.828622 0.228654 8 1 0 0.964922 3.176345 -0.676676 9 1 0 -1.286736 2.187876 -0.756560 10 35 0 -2.504657 -0.368716 -0.025928 11 1 0 0.041069 -1.365448 1.218862 12 7 0 2.535022 -0.840189 -0.129894 13 8 0 1.972823 -1.680418 -0.776223 14 8 0 3.707155 -0.591086 -0.063327 15 1 0 2.067086 -0.004784 1.735006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1152007 0.5045715 0.4292595 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 735.4747386986 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.44D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002882 0.000478 -0.001778 Ang= -0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.010610 -0.001296 0.004440 Ang= 1.33 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) = -3010.61336052 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 0.007170210 -0.006880099 0.005737712 2 6 0.015998606 -0.000115911 0.006516737 3 6 -0.016859663 -0.003197506 -0.007007694 4 6 -0.001026933 -0.001166624 -0.004987633 5 6 -0.001005871 -0.001181848 0.005232774 6 6 -0.002122534 0.001682387 0.001259039 7 1 0.000458845 0.001586731 -0.000498596 8 1 0.000414128 0.000071336 -0.000433375 9 1 0.000691509 0.002205203 0.000124783 10 35 -0.000153495 -0.000828169 -0.001917318 11 1 0.000910448 0.003958373 0.000320566 12 7 -0.005299884 0.010363828 -0.010191166 13 8 0.000054176 -0.005575329 -0.004863252 14 8 0.001003356 0.000294393 0.010810975 15 1 -0.000232898 -0.001216765 -0.000103553 ------------------------------------------------------------------- Cartesian Forces: Max 0.016859663 RMS 0.005339548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018418141 RMS 0.003024545 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 8 ITU= 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00278 0.00452 0.01401 0.01503 Eigenvalues --- 0.01599 0.02689 0.02800 0.02847 0.04458 Eigenvalues --- 0.05629 0.07030 0.08389 0.15849 0.15988 Eigenvalues --- 0.16002 0.16007 0.16637 0.18374 0.19128 Eigenvalues --- 0.21923 0.22420 0.23465 0.24651 0.25009 Eigenvalues --- 0.25754 0.28238 0.31175 0.31991 0.33206 Eigenvalues --- 0.33233 0.33299 0.34625 0.44846 0.45505 Eigenvalues --- 0.53917 0.55765 0.56901 0.83752 RFO step: Lambda=-5.39033621D-03 EMin= 2.30002847D-03 Quartic linear search produced a step of -0.00489. Iteration 1 RMS(Cart)= 0.08809594 RMS(Int)= 0.00572180 Iteration 2 RMS(Cart)= 0.00721364 RMS(Int)= 0.00089022 Iteration 3 RMS(Cart)= 0.00004438 RMS(Int)= 0.00088899 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79383 -0.00173 -0.00003 -0.00570 -0.00678 2.78705 R2 2.80127 -0.00323 0.00003 -0.01180 -0.01215 2.78912 R3 2.94484 0.00727 -0.00005 0.03133 0.03128 2.97612 R4 2.07020 0.00095 -0.00002 0.00317 0.00316 2.07335 R5 2.60340 -0.01842 -0.00026 -0.05128 -0.05216 2.55124 R6 2.04644 -0.00014 0.00000 -0.00036 -0.00036 2.04608 R7 2.67000 -0.00011 -0.00003 0.00410 0.00450 2.67450 R8 3.53360 -0.00201 0.00000 -0.00924 -0.00924 3.52436 R9 2.67403 -0.00514 0.00001 -0.00850 -0.00746 2.66656 R10 2.04967 0.00032 -0.00001 0.00109 0.00109 2.05075 R11 2.56057 -0.00115 -0.00003 -0.00005 0.00056 2.56113 R12 2.04039 0.00053 -0.00001 0.00166 0.00165 2.04204 R13 2.04635 0.00038 -0.00001 0.00123 0.00123 2.04758 R14 2.26751 -0.00738 0.00003 -0.01753 -0.01751 2.25000 R15 2.26797 -0.01085 0.00009 -0.02369 -0.02361 2.24436 A1 2.04244 0.00003 -0.00002 0.00906 0.00641 2.04885 A2 1.91814 0.00072 0.00000 0.00809 0.00916 1.92730 A3 1.92867 0.00003 -0.00003 0.00122 0.00174 1.93040 A4 1.83955 0.00007 0.00004 0.00055 0.00124 1.84078 A5 1.91999 0.00028 -0.00004 0.00157 0.00239 1.92238 A6 1.79712 -0.00130 0.00007 -0.02490 -0.02527 1.77185 A7 2.10272 0.00153 0.00003 0.00964 0.00561 2.10833 A8 2.06040 -0.00002 -0.00001 -0.00209 -0.00046 2.05995 A9 2.12006 -0.00151 -0.00002 -0.00767 -0.00601 2.11405 A10 2.06770 0.00145 0.00002 0.00890 0.00573 2.07343 A11 2.12536 -0.00065 -0.00004 0.00068 0.00101 2.12637 A12 2.08869 -0.00075 0.00001 -0.00582 -0.00543 2.08326 A13 2.15496 0.00024 0.00000 0.00180 0.00100 2.15596 A14 2.05883 -0.00033 0.00000 -0.00183 -0.00158 2.05725 A15 2.06902 0.00011 -0.00001 0.00072 0.00096 2.06997 A16 2.08300 -0.00151 -0.00003 -0.00574 -0.00619 2.07681 A17 2.08058 0.00098 0.00000 0.00379 0.00400 2.08458 A18 2.11953 0.00053 0.00003 0.00196 0.00220 2.12173 A19 2.10732 -0.00154 -0.00003 -0.00357 -0.00540 2.10192 A20 2.03874 0.00082 0.00002 0.00201 0.00293 2.04167 A21 2.13677 0.00071 0.00001 0.00163 0.00253 2.13931 A22 2.02986 0.00026 -0.00003 0.00182 0.00178 2.03164 A23 1.99720 0.00016 0.00000 -0.00257 -0.00258 1.99462 A24 2.25597 -0.00040 0.00001 0.00093 0.00093 2.25690 D1 0.13003 -0.00150 0.00023 -0.17763 -0.17750 -0.04747 D2 -3.01458 -0.00153 0.00024 -0.21858 -0.21848 3.05012 D3 -1.96626 -0.00219 0.00019 -0.19129 -0.19128 -2.15754 D4 1.17231 -0.00222 0.00019 -0.23224 -0.23226 0.94005 D5 2.34531 -0.00105 0.00013 -0.16658 -0.16698 2.17834 D6 -0.79931 -0.00108 0.00013 -0.20753 -0.20796 -1.00726 D7 -0.04478 0.00074 -0.00011 0.09552 0.09477 0.04999 D8 3.12480 0.00094 -0.00015 0.09273 0.09208 -3.06630 D9 2.09267 0.00176 -0.00009 0.11235 0.11196 2.20463 D10 -1.02093 0.00195 -0.00013 0.10955 0.10927 -0.91166 D11 -2.26431 0.00042 -0.00001 0.08472 0.08462 -2.17968 D12 0.90528 0.00061 -0.00005 0.08193 0.08193 0.98721 D13 0.15472 0.00002 -0.00023 0.01144 0.01028 0.16500 D14 -3.00434 0.00065 0.00024 0.02126 0.02057 -2.98376 D15 -2.06070 -0.00051 -0.00023 -0.00505 -0.00423 -2.06493 D16 1.06342 0.00012 0.00024 0.00478 0.00606 1.06948 D17 2.20987 -0.00031 -0.00023 0.00330 0.00296 2.21283 D18 -0.94919 0.00033 0.00024 0.01312 0.01325 -0.93594 D19 -0.13935 0.00169 -0.00022 0.16166 0.16111 0.02176 D20 3.06010 0.00058 -0.00008 0.08641 0.08606 -3.13702 D21 3.00538 0.00172 -0.00023 0.20402 0.20336 -3.07445 D22 -0.07836 0.00060 -0.00008 0.12877 0.12831 0.04995 D23 0.06652 -0.00094 0.00010 -0.06311 -0.06306 0.00347 D24 -3.04516 -0.00180 0.00016 -0.09065 -0.09046 -3.13562 D25 -3.13168 0.00016 -0.00004 0.01073 0.01031 -3.12137 D26 0.03982 -0.00071 0.00001 -0.01681 -0.01709 0.02273 D27 0.01841 0.00006 0.00001 -0.01917 -0.01918 -0.00077 D28 -3.13592 -0.00019 0.00003 -0.01890 -0.01902 3.12825 D29 3.12993 0.00093 -0.00005 0.00848 0.00837 3.13830 D30 -0.02440 0.00067 -0.00003 0.00875 0.00853 -0.01587 D31 -0.02599 0.00027 0.00001 -0.00066 -0.00087 -0.02686 D32 3.08601 0.00006 0.00004 0.00229 0.00197 3.08798 D33 3.12863 0.00053 -0.00001 -0.00095 -0.00104 3.12758 D34 -0.04256 0.00032 0.00002 0.00201 0.00180 -0.04077 Item Value Threshold Converged? Maximum Force 0.018418 0.000450 NO RMS Force 0.003025 0.000300 NO Maximum Displacement 0.460857 0.001800 NO RMS Displacement 0.090060 0.001200 NO Predicted change in Energy=-3.808892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108303 -0.056020 0.143703 2 6 0 0.123734 0.084907 1.611719 3 6 0 1.255669 -0.131236 2.315040 4 6 0 2.438471 -0.470606 1.615872 5 6 0 2.505762 -0.593699 0.211777 6 6 0 1.385871 -0.379416 -0.520848 7 1 0 1.382486 -0.410563 -1.603928 8 1 0 3.447689 -0.844144 -0.254858 9 1 0 3.338233 -0.646616 2.196505 10 35 0 1.306047 0.031769 4.172233 11 1 0 -0.786760 0.406455 2.101540 12 7 0 -0.390697 1.276582 -0.531177 13 8 0 -0.505763 2.221478 0.184070 14 8 0 -0.591591 1.187489 -1.698334 15 1 0 -0.669618 -0.764144 -0.168039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474845 0.000000 3 C 2.456992 1.350057 0.000000 4 C 2.787264 2.380466 1.415285 0.000000 5 C 2.457955 2.845066 2.490045 1.411085 0.000000 6 C 1.475937 2.521195 2.849703 2.383664 1.355291 7 H 2.191679 3.488600 3.930957 3.389074 2.142912 8 H 3.454198 3.923763 3.452183 2.158166 1.080600 9 H 3.872369 3.348149 2.148660 1.085213 2.152894 10 Br 4.203731 2.820802 1.865013 2.840731 4.185181 11 H 2.201851 1.082736 2.122783 3.377458 3.925840 12 N 1.574894 2.505340 3.576789 3.958115 3.526954 13 O 2.359174 2.645634 3.630281 4.238618 4.122532 14 O 2.330079 3.561436 4.610702 4.786911 4.051512 15 H 1.097171 2.125519 3.205150 3.595652 3.202554 6 7 8 9 10 6 C 0.000000 7 H 1.083533 0.000000 8 H 2.130215 2.504605 0.000000 9 H 3.356653 4.280649 2.461743 0.000000 10 Br 4.711736 5.793578 4.995297 2.914359 0.000000 11 H 3.494973 4.370772 5.004715 4.258350 2.967827 12 N 2.428709 2.672345 4.393977 5.004384 5.152724 13 O 3.292390 3.700008 5.021999 5.201170 4.897237 14 O 2.784245 2.541587 4.746255 5.828999 6.276964 15 H 2.120736 2.529413 4.118999 4.654863 4.834738 11 12 13 14 15 11 H 0.000000 12 N 2.800926 0.000000 13 O 2.655176 1.190650 0.000000 14 O 3.884218 1.187666 2.149405 0.000000 15 H 2.556367 2.091465 3.010775 2.481282 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593943 0.093065 0.684399 2 6 0 0.230879 -0.462341 0.590856 3 6 0 -0.787846 0.282889 0.111809 4 6 0 -0.520626 1.602033 -0.325778 5 6 0 0.762265 2.188848 -0.294144 6 6 0 1.804918 1.463527 0.178716 7 1 0 2.821504 1.838451 0.184218 8 1 0 0.893645 3.198258 -0.656811 9 1 0 -1.351499 2.189598 -0.702745 10 35 0 -2.523654 -0.387795 -0.012392 11 1 0 0.081710 -1.495583 0.878046 12 7 0 2.610868 -0.809216 -0.110613 13 8 0 2.139530 -1.664885 -0.791287 14 8 0 3.751466 -0.523438 0.056476 15 1 0 1.977274 0.005066 1.708653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476335 0.4941184 0.4200237 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 734.6734033573 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 3.96D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.003245 0.002395 -0.008163 Ang= -1.04 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) = -3010.61614034 A.U. after 16 cycles NFock= 16 Conv=0.71D-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 0.006670136 0.004858745 0.002979976 2 6 -0.005927165 0.003527656 -0.006103271 3 6 0.004960986 -0.003029122 0.002211161 4 6 0.001167346 -0.003367208 -0.003987467 5 6 0.000986849 -0.001877282 0.005941400 6 6 -0.004302878 -0.000055364 -0.000192429 7 1 0.000081490 -0.000323009 -0.000071765 8 1 -0.000031810 0.000602079 -0.000141512 9 1 0.000304579 0.001796966 -0.000100191 10 35 0.000528583 0.000024424 0.001646858 11 1 -0.000941460 -0.001090788 -0.000230052 12 7 -0.002263705 -0.001463555 0.001371124 13 8 -0.000556952 0.004481475 0.005549290 14 8 -0.000702460 -0.001566435 -0.009335240 15 1 0.000026462 -0.002518583 0.000462118 ------------------------------------------------------------------- Cartesian Forces: Max 0.009335240 RMS 0.003174107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009403971 RMS 0.002026869 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.78D-03 DEPred=-3.81D-03 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-01 DXNew= 6.0000D-01 1.9164D+00 Trust test= 7.30D-01 RLast= 6.39D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00315 0.00601 0.01388 0.01481 Eigenvalues --- 0.01636 0.02632 0.02732 0.02848 0.04462 Eigenvalues --- 0.05325 0.07108 0.09008 0.15841 0.15983 Eigenvalues --- 0.15996 0.16014 0.16971 0.18353 0.19330 Eigenvalues --- 0.21827 0.22109 0.23485 0.24933 0.25001 Eigenvalues --- 0.25581 0.27360 0.31243 0.31915 0.33203 Eigenvalues --- 0.33233 0.33301 0.34615 0.42062 0.45194 Eigenvalues --- 0.53646 0.54354 0.57820 0.91070 RFO step: Lambda=-2.24965372D-03 EMin= 2.27338635D-03 Quartic linear search produced a step of 0.01137. Iteration 1 RMS(Cart)= 0.07529352 RMS(Int)= 0.00313718 Iteration 2 RMS(Cart)= 0.00462775 RMS(Int)= 0.00127151 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00127149 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78705 -0.00238 -0.00008 -0.01882 -0.01871 2.76835 R2 2.78912 -0.00205 -0.00014 -0.01334 -0.01362 2.77549 R3 2.97612 0.00339 0.00036 0.02110 0.02146 2.99758 R4 2.07335 0.00147 0.00004 0.00456 0.00459 2.07795 R5 2.55124 0.00781 -0.00059 -0.00260 -0.00284 2.54839 R6 2.04608 0.00036 0.00000 0.00039 0.00038 2.04646 R7 2.67450 0.00054 0.00005 0.00510 0.00529 2.67979 R8 3.52436 0.00166 -0.00011 0.00045 0.00035 3.52471 R9 2.66656 -0.00441 -0.00008 -0.00612 -0.00640 2.66017 R10 2.05075 -0.00009 0.00001 -0.00086 -0.00084 2.04991 R11 2.56113 0.00267 0.00001 0.00471 0.00437 2.56550 R12 2.04204 -0.00011 0.00002 -0.00070 -0.00068 2.04136 R13 2.04758 0.00008 0.00001 -0.00040 -0.00038 2.04720 R14 2.25000 0.00695 -0.00020 0.00619 0.00599 2.25599 R15 2.24436 0.00940 -0.00027 0.01048 0.01021 2.25458 A1 2.04885 -0.00014 0.00007 0.00873 0.00792 2.05677 A2 1.92730 0.00054 0.00010 0.01894 0.01853 1.94583 A3 1.93040 -0.00046 0.00002 -0.01485 -0.01465 1.91576 A4 1.84078 0.00180 0.00001 0.02439 0.02387 1.86466 A5 1.92238 -0.00115 0.00003 -0.02265 -0.02234 1.90004 A6 1.77185 -0.00051 -0.00029 -0.01559 -0.01563 1.75623 A7 2.10833 -0.00091 0.00006 -0.00402 -0.00962 2.09871 A8 2.05995 -0.00017 -0.00001 0.00406 -0.00210 2.05785 A9 2.11405 0.00112 -0.00007 0.00787 0.00145 2.11550 A10 2.07343 -0.00025 0.00007 -0.00183 -0.00189 2.07155 A11 2.12637 0.00101 0.00001 0.00428 0.00365 2.13002 A12 2.08326 -0.00077 -0.00006 -0.00325 -0.00389 2.07937 A13 2.15596 -0.00060 0.00001 -0.00105 -0.00155 2.15441 A14 2.05725 0.00021 -0.00002 -0.00156 -0.00166 2.05558 A15 2.06997 0.00039 0.00001 0.00270 0.00263 2.07260 A16 2.07681 0.00087 -0.00007 -0.00194 -0.00282 2.07398 A17 2.08458 -0.00025 0.00005 0.00311 0.00356 2.08814 A18 2.12173 -0.00062 0.00002 -0.00125 -0.00084 2.12089 A19 2.10192 0.00105 -0.00006 -0.00488 -0.00589 2.09603 A20 2.04167 -0.00040 0.00003 0.00289 0.00313 2.04480 A21 2.13931 -0.00065 0.00003 0.00278 0.00301 2.14231 A22 2.03164 -0.00172 0.00002 -0.00449 -0.00453 2.02710 A23 1.99462 -0.00033 -0.00003 -0.00283 -0.00293 1.99169 A24 2.25690 0.00205 0.00001 0.00747 0.00741 2.26432 D1 -0.04747 0.00058 -0.00202 -0.14910 -0.15105 -0.19852 D2 3.05012 0.00163 -0.00248 0.05385 0.05074 3.10086 D3 -2.15754 -0.00219 -0.00217 -0.20417 -0.20615 -2.36369 D4 0.94005 -0.00114 -0.00264 -0.00123 -0.00436 0.93569 D5 2.17834 -0.00162 -0.00190 -0.18774 -0.18935 1.98899 D6 -1.00726 -0.00057 -0.00236 0.01520 0.01244 -0.99482 D7 0.04999 -0.00065 0.00108 0.09023 0.09140 0.14139 D8 -3.06630 -0.00096 0.00105 0.05588 0.05717 -3.00913 D9 2.20463 0.00142 0.00127 0.14058 0.14193 2.34656 D10 -0.91166 0.00111 0.00124 0.10623 0.10770 -0.80396 D11 -2.17968 0.00122 0.00096 0.12505 0.12585 -2.05383 D12 0.98721 0.00091 0.00093 0.09069 0.09162 1.07883 D13 0.16500 0.00039 0.00012 -0.06100 -0.06079 0.10421 D14 -2.98376 0.00022 0.00023 -0.04204 -0.04172 -3.02548 D15 -2.06493 -0.00102 -0.00005 -0.10067 -0.10080 -2.16574 D16 1.06948 -0.00118 0.00007 -0.08171 -0.08173 0.98775 D17 2.21283 -0.00018 0.00003 -0.07823 -0.07820 2.13463 D18 -0.93594 -0.00035 0.00015 -0.05927 -0.05913 -0.99507 D19 0.02176 -0.00009 0.00183 0.12434 0.12559 0.14735 D20 -3.13702 -0.00010 0.00098 0.06966 0.07015 -3.06687 D21 -3.07445 -0.00113 0.00231 -0.08483 -0.08287 3.12586 D22 0.04995 -0.00114 0.00146 -0.13951 -0.13831 -0.08836 D23 0.00347 -0.00033 -0.00072 -0.04174 -0.04271 -0.03925 D24 -3.13562 -0.00094 -0.00103 -0.08162 -0.08252 3.06505 D25 -3.12137 -0.00034 0.00012 0.01149 0.01101 -3.11036 D26 0.02273 -0.00095 -0.00019 -0.02839 -0.02879 -0.00606 D27 -0.00077 0.00021 -0.00022 -0.01633 -0.01637 -0.01714 D28 3.12825 -0.00007 -0.00022 -0.02337 -0.02323 3.10502 D29 3.13830 0.00083 0.00010 0.02382 0.02379 -3.12110 D30 -0.01587 0.00055 0.00010 0.01678 0.01693 0.00107 D31 -0.02686 0.00029 -0.00001 -0.01165 -0.01118 -0.03803 D32 3.08798 0.00062 0.00002 0.02468 0.02503 3.11301 D33 3.12758 0.00057 -0.00001 -0.00448 -0.00422 3.12337 D34 -0.04077 0.00090 0.00002 0.03184 0.03199 -0.00878 Item Value Threshold Converged? Maximum Force 0.009404 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.335237 0.001800 NO RMS Displacement 0.074877 0.001200 NO Predicted change in Energy=-1.424558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145398 0.003364 0.162571 2 6 0 0.173591 0.193355 1.614871 3 6 0 1.266289 -0.154712 2.324416 4 6 0 2.440427 -0.532669 1.624764 5 6 0 2.516311 -0.609163 0.221192 6 6 0 1.408202 -0.327122 -0.510679 7 1 0 1.402193 -0.340977 -1.593904 8 1 0 3.452481 -0.871330 -0.249735 9 1 0 3.331672 -0.739486 2.207538 10 35 0 1.313984 -0.044488 4.185742 11 1 0 -0.748967 0.474875 2.107202 12 7 0 -0.451607 1.272738 -0.578013 13 8 0 -0.683163 2.221653 0.108387 14 8 0 -0.612953 1.121961 -1.750468 15 1 0 -0.606023 -0.755763 -0.098610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464946 0.000000 3 C 2.440278 1.348552 0.000000 4 C 2.773535 2.380284 1.418085 0.000000 5 C 2.449460 2.841604 2.488500 1.407701 0.000000 6 C 1.468728 2.512593 2.843875 2.380725 1.357603 7 H 2.187078 3.477241 3.925098 3.387403 2.146569 8 H 3.445560 3.919365 3.452424 2.157009 1.080240 9 H 3.858245 3.345881 2.149751 1.084766 2.151132 10 Br 4.189724 2.822488 1.865196 2.840036 4.181161 11 H 2.191758 1.082939 2.122455 3.379367 3.923546 12 N 1.586250 2.522832 3.662359 4.059012 3.604000 13 O 2.368598 2.667867 3.789230 4.431986 4.273509 14 O 2.342237 3.578612 4.665418 4.842842 4.083690 15 H 1.099602 2.108232 3.120556 3.507228 3.142091 6 7 8 9 10 6 C 0.000000 7 H 1.083331 0.000000 8 H 2.131508 2.508335 0.000000 9 H 3.355366 4.281666 2.463772 0.000000 10 Br 4.705861 5.787918 4.993024 2.909876 0.000000 11 H 3.485668 4.357900 5.001958 4.258679 2.974194 12 N 2.454175 2.659451 4.466172 5.110923 5.248405 13 O 3.354595 3.716662 5.176712 5.412363 5.074329 14 O 2.778846 2.495097 4.770027 5.889895 6.349195 15 H 2.100152 2.537889 4.062961 4.563335 4.748475 11 12 13 14 15 11 H 0.000000 12 N 2.816982 0.000000 13 O 2.655339 1.193819 0.000000 14 O 3.913929 1.193070 2.160924 0.000000 15 H 2.529923 2.090092 2.985600 2.500905 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568532 0.097287 0.602766 2 6 0 0.239310 -0.497448 0.442996 3 6 0 -0.812527 0.272784 0.098069 4 6 0 -0.575616 1.618641 -0.280754 5 6 0 0.700222 2.213459 -0.273424 6 6 0 1.764313 1.475377 0.134046 7 1 0 2.776780 1.860702 0.140368 8 1 0 0.815583 3.234503 -0.606707 9 1 0 -1.421989 2.203429 -0.624836 10 35 0 -2.545985 -0.408015 -0.004860 11 1 0 0.103800 -1.526245 0.752787 12 7 0 2.688002 -0.787222 -0.090501 13 8 0 2.302047 -1.722824 -0.723660 14 8 0 3.802042 -0.413895 0.116765 15 1 0 1.881153 0.031835 1.654958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1516980 0.4830737 0.4082739 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 731.2193435203 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.10D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.001929 0.001947 -0.008039 Ang= 0.97 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) = -3010.61687856 A.U. after 15 cycles NFock= 15 Conv=0.43D-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 0.004870121 0.014708563 -0.005231884 2 6 -0.013012253 -0.010544266 -0.001116528 3 6 0.009740610 0.001561222 0.002216216 4 6 0.001211887 0.001132759 -0.002480360 5 6 0.000158237 -0.001785188 0.004372052 6 6 -0.002485249 -0.002561025 -0.000436799 7 1 0.000358227 0.000340147 -0.000307817 8 1 0.000139318 0.000142653 -0.000125861 9 1 -0.000081521 -0.000629289 0.000096001 10 35 0.000060587 -0.000593667 0.001545813 11 1 0.000883029 0.004707622 -0.000366499 12 7 -0.002832266 -0.003289840 0.001222816 13 8 0.000295561 -0.001096507 -0.000198899 14 8 0.001203072 0.000877173 -0.000465946 15 1 -0.000509361 -0.002970357 0.001277694 ------------------------------------------------------------------- Cartesian Forces: Max 0.014708563 RMS 0.004101519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009778506 RMS 0.001634734 Search for a local minimum. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.38D-04 DEPred=-1.42D-03 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 1.0091D+00 1.5491D+00 Trust test= 5.18D-01 RLast= 5.16D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00455 0.01191 0.01384 0.01622 Eigenvalues --- 0.01874 0.02496 0.02816 0.02847 0.03602 Eigenvalues --- 0.05377 0.07139 0.08943 0.15709 0.15939 Eigenvalues --- 0.15979 0.16014 0.17269 0.18383 0.19690 Eigenvalues --- 0.21965 0.22549 0.23275 0.24786 0.24954 Eigenvalues --- 0.25581 0.27257 0.31195 0.31912 0.33203 Eigenvalues --- 0.33233 0.33291 0.34615 0.39080 0.45123 Eigenvalues --- 0.53578 0.54332 0.56147 0.86550 RFO step: Lambda=-2.72876491D-03 EMin= 1.71467859D-03 Quartic linear search produced a step of -0.25979. Iteration 1 RMS(Cart)= 0.06416159 RMS(Int)= 0.00321468 Iteration 2 RMS(Cart)= 0.00372138 RMS(Int)= 0.00073487 Iteration 3 RMS(Cart)= 0.00001211 RMS(Int)= 0.00073482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76835 0.00193 0.00486 -0.01410 -0.00854 2.75981 R2 2.77549 -0.00008 0.00354 -0.01480 -0.01075 2.76474 R3 2.99758 -0.00257 -0.00557 0.01180 0.00622 3.00380 R4 2.07795 0.00210 -0.00119 0.01088 0.00969 2.08764 R5 2.54839 0.00978 0.00074 0.02965 0.03057 2.57896 R6 2.04646 0.00030 -0.00010 0.00144 0.00134 2.04780 R7 2.67979 -0.00027 -0.00137 0.00205 0.00014 2.67993 R8 3.52471 0.00151 -0.00009 0.00947 0.00938 3.53409 R9 2.66017 -0.00278 0.00166 -0.01325 -0.01230 2.64787 R10 2.04991 0.00010 0.00022 -0.00061 -0.00039 2.04952 R11 2.56550 0.00230 -0.00114 0.00650 0.00517 2.57067 R12 2.04136 0.00014 0.00018 -0.00028 -0.00010 2.04126 R13 2.04720 0.00030 0.00010 0.00042 0.00052 2.04771 R14 2.25599 -0.00104 -0.00156 0.00671 0.00516 2.26115 R15 2.25458 0.00018 -0.00265 0.00887 0.00622 2.26080 A1 2.05677 -0.00049 -0.00206 0.01009 0.00704 2.06381 A2 1.94583 0.00058 -0.00481 0.03706 0.03014 1.97597 A3 1.91576 -0.00098 0.00381 -0.04715 -0.04434 1.87142 A4 1.86466 0.00198 -0.00620 0.05799 0.04991 1.91456 A5 1.90004 -0.00091 0.00580 -0.05246 -0.04764 1.85240 A6 1.75623 -0.00010 0.00406 -0.00782 -0.00215 1.75407 A7 2.09871 -0.00154 0.00250 -0.01033 -0.00706 2.09165 A8 2.05785 0.00085 0.00055 0.00834 0.00683 2.06468 A9 2.11550 0.00109 -0.00038 0.01351 0.01110 2.12661 A10 2.07155 0.00007 0.00049 0.00050 0.00171 2.07326 A11 2.13002 0.00044 -0.00095 0.00334 0.00215 2.13217 A12 2.07937 -0.00044 0.00101 -0.00361 -0.00289 2.07648 A13 2.15441 -0.00013 0.00040 -0.00263 -0.00256 2.15185 A14 2.05558 0.00009 0.00043 -0.00127 -0.00084 2.05474 A15 2.07260 0.00006 -0.00068 0.00248 0.00179 2.07439 A16 2.07398 0.00151 0.00073 0.00378 0.00445 2.07844 A17 2.08814 -0.00067 -0.00093 0.00175 0.00061 2.08875 A18 2.12089 -0.00084 0.00022 -0.00612 -0.00609 2.11480 A19 2.09603 0.00097 0.00153 -0.00184 0.00092 2.09695 A20 2.04480 -0.00023 -0.00081 0.00293 0.00140 2.04620 A21 2.14231 -0.00074 -0.00078 -0.00137 -0.00285 2.13947 A22 2.02710 -0.00106 0.00118 -0.01022 -0.00903 2.01807 A23 1.99169 0.00102 0.00076 0.00470 0.00547 1.99716 A24 2.26432 0.00005 -0.00193 0.00539 0.00348 2.26779 D1 -0.19852 0.00290 0.03924 -0.00184 0.03705 -0.16147 D2 3.10086 -0.00004 -0.01318 -0.08415 -0.09730 3.00356 D3 -2.36369 0.00000 0.05355 -0.12516 -0.07188 -2.43557 D4 0.93569 -0.00294 0.00113 -0.20747 -0.20623 0.72946 D5 1.98899 0.00035 0.04919 -0.10929 -0.05971 1.92928 D6 -0.99482 -0.00259 -0.00323 -0.19160 -0.19406 -1.18887 D7 0.14139 -0.00145 -0.02374 0.02194 -0.00169 0.13970 D8 -3.00913 -0.00135 -0.01485 -0.01290 -0.02783 -3.03696 D9 2.34656 0.00071 -0.03687 0.13119 0.09492 2.44148 D10 -0.80396 0.00081 -0.02798 0.09636 0.06878 -0.73518 D11 -2.05383 0.00111 -0.03269 0.12629 0.09294 -1.96089 D12 1.07883 0.00121 -0.02380 0.09145 0.06681 1.14564 D13 0.10421 0.00070 0.01579 -0.08670 -0.06951 0.03470 D14 -3.02548 -0.00026 0.01084 -0.07619 -0.06395 -3.08943 D15 -2.16574 -0.00061 0.02619 -0.17130 -0.14648 -2.31222 D16 0.98775 -0.00157 0.02123 -0.16079 -0.14092 0.84683 D17 2.13463 -0.00024 0.02032 -0.13003 -0.10975 2.02487 D18 -0.99507 -0.00120 0.01536 -0.11952 -0.10420 -1.09926 D19 0.14735 -0.00211 -0.03263 -0.01181 -0.04402 0.10333 D20 -3.06687 -0.00101 -0.01822 -0.00825 -0.02622 -3.09309 D21 3.12586 0.00089 0.02153 0.07269 0.09476 -3.06256 D22 -0.08836 0.00199 0.03593 0.07625 0.11257 0.02421 D23 -0.03925 0.00026 0.01110 0.00649 0.01782 -0.02143 D24 3.06505 0.00101 0.02144 -0.03849 -0.01715 3.04790 D25 -3.11036 -0.00084 -0.00286 0.00275 0.00038 -3.10998 D26 -0.00606 -0.00010 0.00748 -0.04223 -0.03458 -0.04064 D27 -0.01714 0.00084 0.00425 0.01235 0.01641 -0.00074 D28 3.10502 0.00044 0.00603 -0.02175 -0.01616 3.08886 D29 -3.12110 0.00009 -0.00618 0.05782 0.05180 -3.06930 D30 0.00107 -0.00031 -0.00440 0.02371 0.01923 0.02030 D31 -0.03803 -0.00014 0.00290 -0.02497 -0.02251 -0.06054 D32 3.11301 -0.00025 -0.00650 0.01186 0.00505 3.11805 D33 3.12337 0.00027 0.00110 0.00971 0.01048 3.13385 D34 -0.00878 0.00016 -0.00831 0.04654 0.03804 0.02926 Item Value Threshold Converged? Maximum Force 0.009779 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.381886 0.001800 NO RMS Displacement 0.064108 0.001200 NO Predicted change in Energy=-1.876464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172216 0.051753 0.160698 2 6 0 0.180308 0.204920 1.613048 3 6 0 1.281491 -0.165797 2.328904 4 6 0 2.444993 -0.575286 1.629075 5 6 0 2.517643 -0.643948 0.231453 6 6 0 1.425315 -0.304783 -0.504960 7 1 0 1.425397 -0.316688 -1.588498 8 1 0 3.448949 -0.916828 -0.242900 9 1 0 3.337347 -0.780683 2.210271 10 35 0 1.334158 -0.069372 4.195835 11 1 0 -0.709547 0.594307 2.093500 12 7 0 -0.506505 1.274697 -0.594544 13 8 0 -0.885249 2.168879 0.104540 14 8 0 -0.575469 1.146193 -1.781984 15 1 0 -0.543213 -0.755127 -0.079164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460427 0.000000 3 C 2.445186 1.364728 0.000000 4 C 2.777558 2.395366 1.418160 0.000000 5 C 2.447455 2.844735 2.481129 1.401193 0.000000 6 C 1.463036 2.509143 2.840913 2.380552 1.360338 7 H 2.183094 3.474511 3.922947 3.385149 2.147632 8 H 3.440643 3.922611 3.446171 2.151481 1.080188 9 H 3.861575 3.360801 2.149117 1.084561 2.146237 10 Br 4.200847 2.842075 1.870162 2.842210 4.176973 11 H 2.192623 1.083651 2.144156 3.396287 3.926226 12 N 1.589542 2.547469 3.717324 4.132586 3.675451 13 O 2.367194 2.695950 3.885005 4.576589 4.416761 14 O 2.351775 3.603254 4.697767 4.870525 4.101936 15 H 1.104729 2.075754 3.078253 3.446709 3.078585 6 7 8 9 10 6 C 0.000000 7 H 1.083603 0.000000 8 H 2.130345 2.503111 0.000000 9 H 3.354822 4.278025 2.459480 0.000000 10 Br 4.707569 5.790337 4.989278 2.908813 0.000000 11 H 3.481091 4.352587 5.003538 4.275697 3.006162 12 N 2.496940 2.693083 4.535642 5.183317 5.304931 13 O 3.439360 3.792560 5.331752 5.564561 5.164710 14 O 2.781952 2.486146 4.777110 5.912790 6.392073 15 H 2.063786 2.519076 3.998789 4.505654 4.719152 11 12 13 14 15 11 H 0.000000 12 N 2.780241 0.000000 13 O 2.542855 1.196549 0.000000 14 O 3.916878 1.196362 2.168138 0.000000 15 H 2.563027 2.094552 2.949669 2.552578 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572620 0.108915 0.536661 2 6 0 0.251079 -0.500336 0.413406 3 6 0 -0.825823 0.273108 0.090064 4 6 0 -0.613019 1.634846 -0.243947 5 6 0 0.650572 2.240333 -0.235945 6 6 0 1.737381 1.498036 0.108092 7 1 0 2.742636 1.902559 0.112629 8 1 0 0.752448 3.269469 -0.547883 9 1 0 -1.467068 2.210462 -0.583855 10 35 0 -2.558215 -0.424218 -0.010225 11 1 0 0.155033 -1.562377 0.606128 12 7 0 2.734062 -0.783559 -0.080743 13 8 0 2.383817 -1.806368 -0.593497 14 8 0 3.832812 -0.331160 0.058422 15 1 0 1.846155 0.083254 1.606683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1245659 0.4776050 0.4001075 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 727.9284378500 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 3.99D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004022 0.000482 -0.005034 Ang= 0.74 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) = -3010.61855254 A.U. after 15 cycles NFock= 15 Conv=0.76D-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 0.000103703 0.009229417 -0.005428999 2 6 0.002969761 -0.000405335 0.005542896 3 6 -0.001798844 -0.000519029 -0.002578974 4 6 -0.000936434 0.004731058 0.002329616 5 6 -0.000608733 -0.000372957 -0.000897424 6 6 -0.000480429 -0.002280057 -0.002138231 7 1 0.000517585 0.001072970 -0.000161961 8 1 -0.000078371 -0.000901481 -0.000234086 9 1 -0.000446565 -0.001769903 0.000287752 10 35 -0.000586708 0.000099917 -0.001370519 11 1 0.000460482 -0.000064553 0.000110813 12 7 -0.000863916 -0.003076084 0.002662122 13 8 0.001469075 -0.004669799 -0.004441129 14 8 0.001600962 0.001236829 0.006357736 15 1 -0.001321570 -0.002310992 -0.000039613 ------------------------------------------------------------------- Cartesian Forces: Max 0.009229417 RMS 0.002688725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008137392 RMS 0.001749662 Search for a local minimum. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.67D-03 DEPred=-1.88D-03 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 1.6971D+00 1.4758D+00 Trust test= 8.92D-01 RLast= 4.92D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00485 0.01219 0.01448 0.01621 Eigenvalues --- 0.02056 0.02517 0.02791 0.02876 0.02907 Eigenvalues --- 0.05390 0.06970 0.08878 0.15858 0.15962 Eigenvalues --- 0.15997 0.16009 0.17603 0.18474 0.20229 Eigenvalues --- 0.21961 0.22292 0.23330 0.24976 0.25063 Eigenvalues --- 0.25596 0.27935 0.31052 0.31778 0.33203 Eigenvalues --- 0.33233 0.33290 0.34612 0.42692 0.45750 Eigenvalues --- 0.53576 0.54292 0.57077 0.90224 RFO step: Lambda=-1.51729320D-03 EMin= 1.54635653D-03 Quartic linear search produced a step of 0.12140. Iteration 1 RMS(Cart)= 0.07777599 RMS(Int)= 0.00606181 Iteration 2 RMS(Cart)= 0.00695503 RMS(Int)= 0.00032524 Iteration 3 RMS(Cart)= 0.00005467 RMS(Int)= 0.00032194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75981 0.00251 -0.00104 0.00750 0.00669 2.76650 R2 2.76474 0.00049 -0.00131 -0.00119 -0.00230 2.76243 R3 3.00380 -0.00814 0.00076 -0.02384 -0.02309 2.98071 R4 2.08764 0.00256 0.00118 0.01136 0.01253 2.10017 R5 2.57896 -0.00505 0.00371 -0.00980 -0.00606 2.57291 R6 2.04780 -0.00036 0.00016 -0.00037 -0.00021 2.04760 R7 2.67993 -0.00200 0.00002 -0.00523 -0.00541 2.67453 R8 3.53409 -0.00138 0.00114 -0.00246 -0.00132 3.53277 R9 2.64787 0.00191 -0.00149 -0.00198 -0.00371 2.64416 R10 2.04952 0.00012 -0.00005 0.00051 0.00047 2.04999 R11 2.57067 -0.00016 0.00063 0.00116 0.00175 2.57241 R12 2.04126 0.00027 -0.00001 0.00102 0.00101 2.04227 R13 2.04771 0.00015 0.00006 0.00100 0.00107 2.04878 R14 2.26115 -0.00655 0.00063 -0.00571 -0.00509 2.25606 R15 2.26080 -0.00654 0.00076 -0.00165 -0.00090 2.25990 A1 2.06381 0.00054 0.00085 0.00329 0.00320 2.06700 A2 1.97597 -0.00068 0.00366 0.01248 0.01496 1.99093 A3 1.87142 -0.00005 -0.00538 -0.01994 -0.02570 1.84571 A4 1.91456 0.00080 0.00606 0.02785 0.03299 1.94755 A5 1.85240 -0.00074 -0.00578 -0.02836 -0.03442 1.81798 A6 1.75407 -0.00002 -0.00026 -0.00241 -0.00185 1.75222 A7 2.09165 -0.00002 -0.00086 -0.00579 -0.00642 2.08523 A8 2.06468 0.00034 0.00083 0.00379 0.00401 2.06869 A9 2.12661 -0.00032 0.00135 0.00167 0.00243 2.12903 A10 2.07326 0.00077 0.00021 0.00305 0.00335 2.07661 A11 2.13217 -0.00136 0.00026 -0.00465 -0.00447 2.12770 A12 2.07648 0.00061 -0.00035 0.00201 0.00157 2.07805 A13 2.15185 0.00041 -0.00031 0.00083 0.00022 2.15207 A14 2.05474 -0.00027 -0.00010 0.00002 -0.00018 2.05456 A15 2.07439 -0.00005 0.00022 0.00135 0.00147 2.07586 A16 2.07844 -0.00003 0.00054 0.00200 0.00252 2.08096 A17 2.08875 0.00015 0.00007 0.00054 0.00059 2.08934 A18 2.11480 -0.00012 -0.00074 -0.00236 -0.00312 2.11168 A19 2.09695 -0.00166 0.00011 -0.00765 -0.00718 2.08977 A20 2.04620 0.00101 0.00017 0.00589 0.00581 2.05201 A21 2.13947 0.00065 -0.00035 0.00138 0.00078 2.14025 A22 2.01807 0.00124 -0.00110 -0.00093 -0.00207 2.01600 A23 1.99716 -0.00067 0.00066 -0.00183 -0.00120 1.99596 A24 2.26779 -0.00055 0.00042 0.00250 0.00288 2.27067 D1 -0.16147 0.00017 0.00450 -0.03135 -0.02704 -0.18851 D2 3.00356 0.00041 -0.01181 -0.01584 -0.02780 2.97576 D3 -2.43557 -0.00088 -0.00873 -0.09050 -0.09922 -2.53479 D4 0.72946 -0.00064 -0.02504 -0.07499 -0.09998 0.62948 D5 1.92928 -0.00049 -0.00725 -0.08235 -0.08939 1.83988 D6 -1.18887 -0.00025 -0.02356 -0.06683 -0.09016 -1.27903 D7 0.13970 -0.00006 -0.00021 0.03030 0.03019 0.16989 D8 -3.03696 0.00006 -0.00338 0.01835 0.01501 -3.02195 D9 2.44148 0.00029 0.01152 0.08108 0.09298 2.53446 D10 -0.73518 0.00040 0.00835 0.06913 0.07780 -0.65738 D11 -1.96089 0.00025 0.01128 0.07670 0.08762 -1.87327 D12 1.14564 0.00036 0.00811 0.06475 0.07244 1.21808 D13 0.03470 0.00014 -0.00844 -0.16335 -0.17118 -0.13648 D14 -3.08943 -0.00050 -0.00776 -0.14947 -0.15663 3.03712 D15 -2.31222 -0.00077 -0.01778 -0.20609 -0.22445 -2.53667 D16 0.84683 -0.00140 -0.01711 -0.19221 -0.20990 0.63693 D17 2.02487 -0.00020 -0.01332 -0.18283 -0.19618 1.82870 D18 -1.09926 -0.00084 -0.01265 -0.16896 -0.18163 -1.28089 D19 0.10333 -0.00009 -0.00534 0.02316 0.01791 0.12124 D20 -3.09309 0.00024 -0.00318 0.03197 0.02881 -3.06428 D21 -3.06256 -0.00033 0.01150 0.00711 0.01871 -3.04385 D22 0.02421 0.00000 0.01367 0.01592 0.02962 0.05383 D23 -0.02143 -0.00037 0.00216 -0.01497 -0.01279 -0.03422 D24 3.04790 0.00105 -0.00208 0.02106 0.01894 3.06684 D25 -3.10998 -0.00063 0.00005 -0.02328 -0.02318 -3.13316 D26 -0.04064 0.00079 -0.00420 0.01275 0.00855 -0.03210 D27 -0.00074 0.00059 0.00199 0.01387 0.01581 0.01507 D28 3.08886 0.00080 -0.00196 0.01754 0.01551 3.10437 D29 -3.06930 -0.00083 0.00629 -0.02249 -0.01622 -3.08552 D30 0.02030 -0.00063 0.00233 -0.01883 -0.01652 0.00378 D31 -0.06054 -0.00039 -0.00273 -0.02150 -0.02429 -0.08482 D32 3.11805 -0.00051 0.00061 -0.00898 -0.00840 3.10966 D33 3.13385 -0.00061 0.00127 -0.02532 -0.02410 3.10975 D34 0.02926 -0.00073 0.00462 -0.01279 -0.00821 0.02105 Item Value Threshold Converged? Maximum Force 0.008137 0.000450 NO RMS Force 0.001750 0.000300 NO Maximum Displacement 0.458996 0.001800 NO RMS Displacement 0.079342 0.001200 NO Predicted change in Energy=-9.725107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196113 0.101119 0.163849 2 6 0 0.211843 0.262710 1.618786 3 6 0 1.297884 -0.152456 2.327234 4 6 0 2.445773 -0.593799 1.626780 5 6 0 2.513902 -0.665208 0.231036 6 6 0 1.437707 -0.278954 -0.507643 7 1 0 1.440597 -0.284130 -1.591795 8 1 0 3.432194 -0.978273 -0.245084 9 1 0 3.323702 -0.852585 2.209083 10 35 0 1.341528 -0.091299 4.195185 11 1 0 -0.657793 0.693043 2.101081 12 7 0 -0.547532 1.260833 -0.604273 13 8 0 -1.128139 2.044114 0.084683 14 8 0 -0.467029 1.194292 -1.795591 15 1 0 -0.492916 -0.747172 -0.038056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463967 0.000000 3 C 2.440990 1.361524 0.000000 4 C 2.772011 2.392513 1.415299 0.000000 5 C 2.442113 2.843652 2.477027 1.399229 0.000000 6 C 1.461817 2.513531 2.841140 2.381404 1.361262 7 H 2.186193 3.480905 3.923836 3.386074 2.149399 8 H 3.435773 3.922335 3.442975 2.150516 1.080722 9 H 3.856727 3.357976 2.146644 1.084807 2.145591 10 Br 4.195315 2.835374 1.869462 2.840523 4.173525 11 H 2.198272 1.083542 2.142589 3.393089 3.924483 12 N 1.577326 2.552428 3.741213 4.168589 3.712109 13 O 2.352688 2.705997 3.967309 4.702074 4.541620 14 O 2.339699 3.603704 4.682556 4.836766 4.055972 15 H 1.111362 2.064382 3.025764 3.380990 3.019947 6 7 8 9 10 6 C 0.000000 7 H 1.084168 0.000000 8 H 2.129781 2.502384 0.000000 9 H 3.356581 4.279708 2.459777 0.000000 10 Br 4.707553 5.791039 4.987343 2.907433 0.000000 11 H 3.484442 4.358376 5.002578 4.272346 2.999625 12 N 2.514250 2.704583 4.580484 5.231440 5.332130 13 O 3.511561 3.850936 5.480895 5.720387 5.249330 14 O 2.730802 2.422045 4.725258 5.881902 6.388507 15 H 2.041334 2.523288 3.937354 4.430273 4.660009 11 12 13 14 15 11 H 0.000000 12 N 2.766493 0.000000 13 O 2.472342 1.193857 0.000000 14 O 3.933408 1.195888 2.166725 0.000000 15 H 2.584050 2.087024 2.865284 2.618947 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568616 0.101384 0.476052 2 6 0 0.249718 -0.516165 0.326581 3 6 0 -0.831754 0.268640 0.065343 4 6 0 -0.632328 1.644016 -0.202317 5 6 0 0.624834 2.257711 -0.174676 6 6 0 1.725134 1.506706 0.105264 7 1 0 2.727828 1.918979 0.112711 8 1 0 0.714799 3.305797 -0.422430 9 1 0 -1.499174 2.235375 -0.477416 10 35 0 -2.563359 -0.431001 -0.017936 11 1 0 0.163813 -1.589248 0.449772 12 7 0 2.757121 -0.779148 -0.071738 13 8 0 2.464919 -1.888135 -0.403489 14 8 0 3.822035 -0.235221 -0.055915 15 1 0 1.789504 0.081256 1.565056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1164721 0.4765620 0.3955717 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 727.5633858064 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.04D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001481 0.000691 -0.003395 Ang= 0.43 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) = -3010.61969655 A.U. after 16 cycles NFock= 16 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 -0.000404226 0.006599336 -0.003080631 2 6 0.000465311 0.001326440 0.000121024 3 6 0.000062832 -0.001304303 0.000027075 4 6 -0.000377951 0.000838295 0.003280714 5 6 0.000315372 0.000273646 -0.002366467 6 6 -0.000286202 -0.001921644 -0.001553275 7 1 0.000168822 0.000813674 0.000566823 8 1 -0.000217571 -0.000431123 -0.000009880 9 1 -0.000307640 -0.000427480 -0.000117984 10 35 -0.000173785 0.000730062 -0.000662604 11 1 -0.000279145 -0.000892205 -0.000367559 12 7 0.001899978 -0.006409636 0.003225564 13 8 0.000463450 -0.000496060 -0.002839069 14 8 -0.000719999 0.002228034 0.003282420 15 1 -0.000609246 -0.000927035 0.000493849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006599336 RMS 0.001916998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006005706 RMS 0.001112172 Search for a local minimum. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.14D-03 DEPred=-9.73D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 2.4819D+00 1.6323D+00 Trust test= 1.18D+00 RLast= 5.44D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00484 0.01173 0.01512 0.01623 Eigenvalues --- 0.02071 0.02439 0.02476 0.02813 0.02870 Eigenvalues --- 0.05405 0.06933 0.08810 0.15786 0.15973 Eigenvalues --- 0.15987 0.16046 0.17092 0.18377 0.20583 Eigenvalues --- 0.21557 0.22032 0.23303 0.24913 0.25238 Eigenvalues --- 0.26232 0.27997 0.30620 0.31838 0.33203 Eigenvalues --- 0.33236 0.33422 0.34614 0.42203 0.45412 Eigenvalues --- 0.53750 0.54904 0.56652 0.83459 RFO step: Lambda=-5.83339838D-04 EMin= 1.60032067D-03 Quartic linear search produced a step of 0.50555. Iteration 1 RMS(Cart)= 0.05729345 RMS(Int)= 0.00279927 Iteration 2 RMS(Cart)= 0.00343260 RMS(Int)= 0.00036069 Iteration 3 RMS(Cart)= 0.00001191 RMS(Int)= 0.00036059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76650 -0.00062 0.00338 -0.00313 0.00050 2.76699 R2 2.76243 0.00043 -0.00116 0.00201 0.00105 2.76348 R3 2.98071 -0.00601 -0.01167 -0.02784 -0.03951 2.94120 R4 2.10017 0.00100 0.00634 0.00553 0.01187 2.11204 R5 2.57291 -0.00065 -0.00306 0.00237 -0.00068 2.57223 R6 2.04760 -0.00030 -0.00010 -0.00079 -0.00089 2.04670 R7 2.67453 -0.00069 -0.00273 -0.00386 -0.00680 2.66772 R8 3.53277 -0.00064 -0.00067 -0.00187 -0.00254 3.53023 R9 2.64416 0.00289 -0.00188 0.00427 0.00216 2.64632 R10 2.04999 -0.00021 0.00024 -0.00058 -0.00034 2.04964 R11 2.57241 0.00028 0.00088 0.00069 0.00155 2.57396 R12 2.04227 -0.00005 0.00051 0.00015 0.00066 2.04293 R13 2.04878 -0.00057 0.00054 -0.00197 -0.00143 2.04735 R14 2.25606 -0.00218 -0.00257 0.00052 -0.00205 2.25401 R15 2.25990 -0.00345 -0.00045 -0.00030 -0.00075 2.25915 A1 2.06700 0.00057 0.00162 0.00299 0.00352 2.07053 A2 1.99093 -0.00153 0.00756 -0.00224 0.00373 1.99466 A3 1.84571 -0.00017 -0.01299 -0.01876 -0.03215 1.81356 A4 1.94755 0.00137 0.01668 0.02451 0.04025 1.98779 A5 1.81798 -0.00042 -0.01740 -0.01306 -0.03075 1.78723 A6 1.75222 0.00006 -0.00094 0.00010 -0.00001 1.75221 A7 2.08523 0.00050 -0.00325 0.00033 -0.00243 2.08280 A8 2.06869 -0.00061 0.00203 -0.00359 -0.00186 2.06684 A9 2.12903 0.00010 0.00123 0.00296 0.00389 2.13293 A10 2.07661 0.00003 0.00170 0.00085 0.00253 2.07914 A11 2.12770 -0.00074 -0.00226 -0.00504 -0.00739 2.12031 A12 2.07805 0.00070 0.00080 0.00323 0.00392 2.08198 A13 2.15207 -0.00028 0.00011 -0.00088 -0.00106 2.15101 A14 2.05456 0.00020 -0.00009 0.00139 0.00128 2.05584 A15 2.07586 0.00009 0.00074 -0.00051 0.00021 2.07607 A16 2.08096 -0.00011 0.00127 0.00182 0.00309 2.08405 A17 2.08934 0.00011 0.00030 -0.00059 -0.00029 2.08905 A18 2.11168 0.00001 -0.00158 -0.00132 -0.00290 2.10879 A19 2.08977 -0.00070 -0.00363 -0.00401 -0.00725 2.08253 A20 2.05201 0.00025 0.00293 0.00195 0.00466 2.05667 A21 2.14025 0.00046 0.00040 0.00254 0.00270 2.14295 A22 2.01600 0.00140 -0.00105 0.00424 0.00317 2.01917 A23 1.99596 0.00155 -0.00061 0.01060 0.00997 2.00593 A24 2.27067 -0.00293 0.00146 -0.01460 -0.01316 2.25751 D1 -0.18851 0.00009 -0.01367 0.01134 -0.00255 -0.19105 D2 2.97576 0.00050 -0.01405 0.02614 0.01185 2.98761 D3 -2.53479 -0.00096 -0.05016 -0.02917 -0.07904 -2.61383 D4 0.62948 -0.00055 -0.05055 -0.01437 -0.06465 0.56483 D5 1.83988 -0.00024 -0.04519 -0.01753 -0.06248 1.77740 D6 -1.27903 0.00017 -0.04558 -0.00273 -0.04809 -1.32712 D7 0.16989 0.00000 0.01526 0.00312 0.01844 0.18833 D8 -3.02195 0.00022 0.00759 0.01365 0.02121 -3.00074 D9 2.53446 -0.00019 0.04701 0.03167 0.07932 2.61378 D10 -0.65738 0.00003 0.03933 0.04219 0.08210 -0.57528 D11 -1.87327 0.00021 0.04430 0.03485 0.07878 -1.79449 D12 1.21808 0.00043 0.03662 0.04537 0.08155 1.29963 D13 -0.13648 0.00049 -0.08654 -0.00687 -0.09280 -0.22928 D14 3.03712 -0.00002 -0.07919 -0.01355 -0.09213 2.94499 D15 -2.53667 -0.00024 -0.11347 -0.03584 -0.14990 -2.68656 D16 0.63693 -0.00075 -0.10612 -0.04252 -0.14922 0.48771 D17 1.82870 -0.00027 -0.09918 -0.02945 -0.12866 1.70004 D18 -1.28089 -0.00078 -0.09182 -0.03613 -0.12798 -1.40887 D19 0.12124 -0.00021 0.00905 -0.01786 -0.00864 0.11260 D20 -3.06428 -0.00037 0.01457 -0.04352 -0.02881 -3.09308 D21 -3.04385 -0.00064 0.00946 -0.03328 -0.02368 -3.06753 D22 0.05383 -0.00080 0.01497 -0.05893 -0.04385 0.00998 D23 -0.03422 0.00008 -0.00646 0.01043 0.00399 -0.03023 D24 3.06684 0.00030 0.00958 0.01046 0.02000 3.08685 D25 -3.13316 0.00027 -0.01172 0.03556 0.02400 -3.10916 D26 -0.03210 0.00049 0.00432 0.03559 0.04001 0.00792 D27 0.01507 0.00014 0.00799 0.00454 0.01250 0.02758 D28 3.10437 0.00021 0.00784 0.00269 0.01052 3.11489 D29 -3.08552 -0.00008 -0.00820 0.00447 -0.00371 -3.08923 D30 0.00378 -0.00001 -0.00835 0.00262 -0.00569 -0.00191 D31 -0.08482 -0.00012 -0.01228 -0.01053 -0.02281 -0.10763 D32 3.10966 -0.00034 -0.00425 -0.02158 -0.02576 3.08389 D33 3.10975 -0.00019 -0.01218 -0.00869 -0.02088 3.08887 D34 0.02105 -0.00042 -0.00415 -0.01973 -0.02384 -0.00279 Item Value Threshold Converged? Maximum Force 0.006006 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.284885 0.001800 NO RMS Displacement 0.057301 0.001200 NO Predicted change in Energy=-5.690282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220216 0.142818 0.157367 2 6 0 0.232341 0.298134 1.613286 3 6 0 1.306469 -0.144975 2.322282 4 6 0 2.440714 -0.617906 1.627503 5 6 0 2.510528 -0.690048 0.230736 6 6 0 1.455218 -0.259044 -0.514798 7 1 0 1.470603 -0.241140 -1.597952 8 1 0 3.417672 -1.038687 -0.242823 9 1 0 3.303715 -0.917025 2.212455 10 35 0 1.352257 -0.047017 4.187266 11 1 0 -0.635946 0.733406 2.092510 12 7 0 -0.578286 1.245182 -0.597366 13 8 0 -1.278893 1.932096 0.080869 14 8 0 -0.424804 1.256182 -1.782911 15 1 0 -0.443970 -0.739740 -0.013150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464230 0.000000 3 C 2.439186 1.361166 0.000000 4 C 2.769586 2.390866 1.411698 0.000000 5 C 2.438150 2.842197 2.474152 1.400370 0.000000 6 C 1.462371 2.516866 2.843266 2.385254 1.362081 7 H 2.189072 3.483699 3.924847 3.389193 2.151061 8 H 3.432176 3.921552 3.440300 2.151656 1.081073 9 H 3.854169 3.356926 2.144087 1.084625 2.146596 10 Br 4.190184 2.828200 1.868116 2.839549 4.172435 11 H 2.196949 1.083069 2.144138 3.392360 3.923356 12 N 1.556417 2.537912 3.742885 4.187541 3.737865 13 O 2.335530 2.702215 4.002782 4.767606 4.610620 14 O 2.328156 3.589408 4.670456 4.832631 4.056939 15 H 1.117644 2.044473 2.978595 3.320841 2.964963 6 7 8 9 10 6 C 0.000000 7 H 1.083411 0.000000 8 H 2.129094 2.502706 0.000000 9 H 3.359730 4.282093 2.460930 0.000000 10 Br 4.707968 5.789684 4.987488 2.909464 0.000000 11 H 3.486542 4.359678 5.002591 4.273083 2.991658 12 N 2.530741 2.721814 4.616215 5.257391 5.318786 13 O 3.554051 3.886017 5.566692 5.801849 5.263301 14 O 2.727362 2.422550 4.733172 5.881125 6.363905 15 H 2.022285 2.534914 3.880000 4.362326 4.620584 11 12 13 14 15 11 H 0.000000 12 N 2.738735 0.000000 13 O 2.428361 1.192772 0.000000 14 O 3.916218 1.195489 2.158705 0.000000 15 H 2.576978 2.073467 2.800829 2.667607 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573212 0.109827 0.424444 2 6 0 0.253954 -0.510605 0.288093 3 6 0 -0.834895 0.277796 0.074539 4 6 0 -0.649828 1.659627 -0.147238 5 6 0 0.605795 2.279275 -0.125258 6 6 0 1.719983 1.525423 0.088179 7 1 0 2.721223 1.938622 0.064422 8 1 0 0.683918 3.338400 -0.327422 9 1 0 -1.527100 2.258562 -0.366516 10 35 0 -2.555258 -0.442535 -0.031927 11 1 0 0.176100 -1.585425 0.396445 12 7 0 2.752713 -0.779932 -0.064986 13 8 0 2.489271 -1.926965 -0.258939 14 8 0 3.803406 -0.217312 -0.158242 15 1 0 1.760140 0.104247 1.526331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0888887 0.4795979 0.3949777 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 728.0917264219 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.09D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000962 0.000038 -0.001801 Ang= 0.23 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) = -3010.62025457 A.U. after 15 cycles NFock= 15 Conv=0.71D-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 -0.000948364 0.000230368 -0.000519136 2 6 -0.000282828 0.000832000 -0.001573965 3 6 0.000378672 0.000681193 0.001136538 4 6 0.000114585 -0.001472194 0.001546406 5 6 0.000498012 0.000269214 -0.002021091 6 6 -0.001016678 0.000920872 -0.000403109 7 1 -0.000221213 0.000030628 0.000142986 8 1 -0.000236369 0.000047669 0.000163554 9 1 0.000096419 0.000220211 -0.000180433 10 35 -0.000080745 -0.000067119 0.000436641 11 1 -0.000310618 -0.000210583 -0.000374049 12 7 0.002975291 -0.002866766 -0.000297437 13 8 -0.001522984 0.001259000 0.001300996 14 8 0.000228743 0.000201887 0.000003574 15 1 0.000328077 -0.000076379 0.000638525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002975291 RMS 0.000960215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361401 RMS 0.000589195 Search for a local minimum. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -5.58D-04 DEPred=-5.69D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 2.7452D+00 1.1719D+00 Trust test= 9.81D-01 RLast= 3.91D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00486 0.01127 0.01583 0.01672 Eigenvalues --- 0.02072 0.02359 0.02569 0.02804 0.02873 Eigenvalues --- 0.05332 0.06825 0.08775 0.15809 0.15904 Eigenvalues --- 0.15975 0.16022 0.16991 0.18586 0.21023 Eigenvalues --- 0.21271 0.22036 0.23317 0.24340 0.25222 Eigenvalues --- 0.25298 0.27924 0.30779 0.32007 0.33214 Eigenvalues --- 0.33239 0.33349 0.34611 0.42183 0.46118 Eigenvalues --- 0.53907 0.54076 0.56763 0.84925 RFO step: Lambda=-2.03171932D-04 EMin= 1.69884158D-03 Quartic linear search produced a step of 0.19412. Iteration 1 RMS(Cart)= 0.03468299 RMS(Int)= 0.00120268 Iteration 2 RMS(Cart)= 0.00132779 RMS(Int)= 0.00005409 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00005408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76699 -0.00098 0.00010 -0.00525 -0.00513 2.76186 R2 2.76348 -0.00120 0.00020 -0.00451 -0.00429 2.75919 R3 2.94120 -0.00234 -0.00767 -0.01134 -0.01901 2.92219 R4 2.11204 -0.00024 0.00230 0.00010 0.00241 2.11445 R5 2.57223 0.00112 -0.00013 0.00359 0.00348 2.57571 R6 2.04670 0.00000 -0.00017 0.00003 -0.00015 2.04656 R7 2.66772 0.00095 -0.00132 0.00093 -0.00040 2.66732 R8 3.53023 0.00043 -0.00049 0.00329 0.00280 3.53303 R9 2.64632 0.00201 0.00042 0.00347 0.00387 2.65018 R10 2.04964 -0.00008 -0.00007 -0.00028 -0.00035 2.04930 R11 2.57396 0.00015 0.00030 0.00020 0.00049 2.57445 R12 2.04293 -0.00029 0.00013 -0.00095 -0.00083 2.04211 R13 2.04735 -0.00015 -0.00028 -0.00051 -0.00079 2.04656 R14 2.25401 0.00236 -0.00040 0.00635 0.00595 2.25996 R15 2.25915 0.00003 -0.00015 0.00074 0.00060 2.25974 A1 2.07053 0.00096 0.00068 0.00140 0.00186 2.07239 A2 1.99466 -0.00020 0.00072 -0.00138 -0.00086 1.99380 A3 1.81356 -0.00031 -0.00624 -0.00470 -0.01098 1.80258 A4 1.98779 -0.00092 0.00781 -0.00214 0.00557 1.99336 A5 1.78723 -0.00003 -0.00597 -0.00164 -0.00765 1.77958 A6 1.75221 0.00056 0.00000 0.00984 0.00993 1.76214 A7 2.08280 0.00025 -0.00047 0.00016 -0.00032 2.08247 A8 2.06684 -0.00059 -0.00036 -0.00360 -0.00401 2.06283 A9 2.13293 0.00033 0.00076 0.00301 0.00371 2.13664 A10 2.07914 -0.00074 0.00049 -0.00247 -0.00204 2.07711 A11 2.12031 0.00029 -0.00143 0.00083 -0.00065 2.11966 A12 2.08198 0.00046 0.00076 0.00270 0.00343 2.08540 A13 2.15101 -0.00028 -0.00020 -0.00098 -0.00126 2.14975 A14 2.05584 0.00029 0.00025 0.00158 0.00183 2.05767 A15 2.07607 -0.00001 0.00004 -0.00090 -0.00086 2.07522 A16 2.08405 -0.00006 0.00060 0.00032 0.00086 2.08491 A17 2.08905 -0.00001 -0.00006 -0.00048 -0.00051 2.08854 A18 2.10879 0.00008 -0.00056 0.00043 -0.00011 2.10868 A19 2.08253 -0.00017 -0.00141 -0.00201 -0.00346 2.07906 A20 2.05667 -0.00013 0.00091 -0.00064 0.00026 2.05693 A21 2.14295 0.00030 0.00052 0.00209 0.00260 2.14556 A22 2.01917 0.00002 0.00062 -0.00015 0.00046 2.01964 A23 2.00593 0.00001 0.00194 0.00138 0.00331 2.00925 A24 2.25751 -0.00003 -0.00255 -0.00133 -0.00388 2.25363 D1 -0.19105 -0.00037 -0.00049 -0.02294 -0.02348 -0.21453 D2 2.98761 -0.00019 0.00230 -0.01041 -0.00820 2.97941 D3 -2.61383 0.00025 -0.01534 -0.01921 -0.03449 -2.64832 D4 0.56483 0.00043 -0.01255 -0.00668 -0.01921 0.54563 D5 1.77740 -0.00016 -0.01213 -0.02755 -0.03964 1.73777 D6 -1.32712 0.00002 -0.00933 -0.01502 -0.02436 -1.35148 D7 0.18833 0.00032 0.00358 0.02491 0.02849 0.21681 D8 -3.00074 0.00020 0.00412 0.01218 0.01631 -2.98443 D9 2.61378 -0.00002 0.01540 0.02149 0.03698 2.65076 D10 -0.57528 -0.00014 0.01594 0.00875 0.02480 -0.55048 D11 -1.79449 0.00027 0.01529 0.03118 0.04640 -1.74809 D12 1.29963 0.00014 0.01583 0.01845 0.03422 1.33385 D13 -0.22928 -0.00001 -0.01801 -0.06857 -0.08653 -0.31580 D14 2.94499 -0.00012 -0.01788 -0.06558 -0.08341 2.86159 D15 -2.68656 -0.00019 -0.02910 -0.06649 -0.09562 -2.78218 D16 0.48771 -0.00030 -0.02897 -0.06350 -0.09250 0.39521 D17 1.70004 -0.00013 -0.02497 -0.06909 -0.09408 1.60596 D18 -1.40887 -0.00024 -0.02484 -0.06610 -0.09096 -1.49984 D19 0.11260 -0.00005 -0.00168 0.00174 0.00005 0.11265 D20 -3.09308 0.00021 -0.00559 0.02120 0.01560 -3.07748 D21 -3.06753 -0.00025 -0.00460 -0.01144 -0.01608 -3.08360 D22 0.00998 0.00001 -0.00851 0.00803 -0.00052 0.00945 D23 -0.03023 0.00034 0.00077 0.01829 0.01904 -0.01119 D24 3.08685 0.00000 0.00388 0.00388 0.00776 3.09461 D25 -3.10916 0.00009 0.00466 -0.00068 0.00394 -3.10521 D26 0.00792 -0.00025 0.00777 -0.01509 -0.00734 0.00058 D27 0.02758 -0.00033 0.00243 -0.01604 -0.01360 0.01398 D28 3.11489 -0.00016 0.00204 -0.01037 -0.00830 3.10659 D29 -3.08923 0.00000 -0.00072 -0.00151 -0.00225 -3.09148 D30 -0.00191 0.00018 -0.00111 0.00416 0.00305 0.00114 D31 -0.10763 0.00007 -0.00443 -0.00584 -0.01023 -0.11786 D32 3.08389 0.00022 -0.00500 0.00764 0.00268 3.08657 D33 3.08887 -0.00010 -0.00405 -0.01154 -0.01558 3.07329 D34 -0.00279 0.00004 -0.00463 0.00194 -0.00267 -0.00546 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.159874 0.001800 NO RMS Displacement 0.034694 0.001200 NO Predicted change in Energy=-1.233023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227841 0.156369 0.158334 2 6 0 0.245903 0.325101 1.609963 3 6 0 1.314512 -0.132292 2.321757 4 6 0 2.436447 -0.632648 1.626636 5 6 0 2.506197 -0.697022 0.227434 6 6 0 1.458285 -0.245814 -0.517053 7 1 0 1.471956 -0.222819 -1.599717 8 1 0 3.406433 -1.060675 -0.247018 9 1 0 3.294062 -0.950433 2.209323 10 35 0 1.354894 -0.039416 4.188608 11 1 0 -0.620805 0.768593 2.084306 12 7 0 -0.586719 1.232954 -0.595774 13 8 0 -1.363495 1.855114 0.067371 14 8 0 -0.376109 1.298235 -1.771074 15 1 0 -0.421566 -0.743012 0.012178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461514 0.000000 3 C 2.438150 1.363006 0.000000 4 C 2.767020 2.390826 1.411484 0.000000 5 C 2.433918 2.839903 2.474918 1.402417 0.000000 6 C 1.460099 2.513963 2.844714 2.387853 1.362340 7 H 2.186858 3.479291 3.925677 3.392279 2.152442 8 H 3.427675 3.918891 3.440440 2.152825 1.080636 9 H 3.851399 3.358198 2.144904 1.084442 2.147750 10 Br 4.189474 2.830574 1.869597 2.843481 4.177181 11 H 2.191892 1.082991 2.147890 3.394073 3.920988 12 N 1.546358 2.526406 3.740396 4.190359 3.737461 13 O 2.329455 2.703828 4.025389 4.802065 4.638269 14 O 2.321902 3.572856 4.653587 4.814896 4.035193 15 H 1.118918 2.034527 2.953151 3.284341 2.936026 6 7 8 9 10 6 C 0.000000 7 H 1.082995 0.000000 8 H 2.128896 2.504796 0.000000 9 H 3.361501 4.284657 2.461380 0.000000 10 Br 4.711320 5.792413 4.992651 2.916829 0.000000 11 H 3.481193 4.351388 4.999994 4.277484 2.997391 12 N 2.524875 2.713913 4.618185 5.262719 5.317809 13 O 3.566215 3.890601 5.599364 5.843962 5.288050 14 O 2.705857 2.399649 4.711139 5.862613 6.348503 15 H 2.015225 2.540518 3.849892 4.321616 4.592758 11 12 13 14 15 11 H 0.000000 12 N 2.720224 0.000000 13 O 2.408348 1.195920 0.000000 14 O 3.899276 1.195805 2.159844 0.000000 15 H 2.572618 2.073964 2.764152 2.710857 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572687 0.107205 0.407997 2 6 0 0.258391 -0.513136 0.253642 3 6 0 -0.835082 0.278283 0.064545 4 6 0 -0.652643 1.666403 -0.114700 5 6 0 0.606501 2.283628 -0.095617 6 6 0 1.722348 1.523842 0.087635 7 1 0 2.724427 1.933831 0.062622 8 1 0 0.683561 3.347067 -0.271490 9 1 0 -1.530689 2.272752 -0.308064 10 35 0 -2.556233 -0.444502 -0.038465 11 1 0 0.187092 -1.589980 0.344158 12 7 0 2.751114 -0.777106 -0.061606 13 8 0 2.513035 -1.944027 -0.170404 14 8 0 3.784699 -0.199180 -0.227895 15 1 0 1.730901 0.101941 1.515660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0826539 0.4799974 0.3944863 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 728.1232826196 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.11D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000225 0.000079 -0.000552 Ang= -0.07 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) = -3010.62034732 A.U. after 15 cycles NFock= 15 Conv=0.54D-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 -0.000182110 0.000304062 -0.000501928 2 6 0.000025410 -0.000354600 0.000996044 3 6 -0.000676931 0.000092804 0.000835778 4 6 0.000270570 -0.000001420 0.000337475 5 6 0.000084334 0.000253528 -0.000848484 6 6 0.000225810 -0.000734254 -0.000224995 7 1 0.000072404 -0.000068698 0.000030171 8 1 0.000107439 0.000139102 0.000083955 9 1 0.000046863 -0.000163618 0.000012992 10 35 0.000155822 0.000198626 -0.000511489 11 1 -0.000205648 -0.000062921 -0.000051705 12 7 -0.000550035 0.000137311 0.000166022 13 8 0.000745643 -0.000518308 -0.000290998 14 8 -0.000190972 0.000513542 -0.000418357 15 1 0.000071401 0.000264843 0.000385520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996044 RMS 0.000385577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005483 RMS 0.000284832 Search for a local minimum. Step number 14 out of a maximum of 83 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 13 14 DE= -9.28D-05 DEPred=-1.23D-04 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 2.7452D+00 7.5008D-01 Trust test= 7.52D-01 RLast= 2.50D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00191 0.00502 0.01122 0.01590 0.01793 Eigenvalues --- 0.02069 0.02279 0.02600 0.02774 0.02910 Eigenvalues --- 0.05157 0.06803 0.08754 0.15602 0.15861 Eigenvalues --- 0.15972 0.16026 0.17025 0.18688 0.20918 Eigenvalues --- 0.21092 0.22043 0.23241 0.24933 0.25263 Eigenvalues --- 0.26072 0.27952 0.31431 0.32145 0.33196 Eigenvalues --- 0.33268 0.33342 0.34619 0.42207 0.48109 Eigenvalues --- 0.52121 0.53956 0.56842 0.84953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.24336731D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84493 0.15507 Iteration 1 RMS(Cart)= 0.00980485 RMS(Int)= 0.00003748 Iteration 2 RMS(Cart)= 0.00006394 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76186 0.00087 0.00080 0.00282 0.00361 2.76547 R2 2.75919 0.00054 0.00067 0.00098 0.00164 2.76083 R3 2.92219 0.00037 0.00295 -0.00445 -0.00150 2.92070 R4 2.11445 -0.00031 -0.00037 -0.00088 -0.00126 2.11319 R5 2.57571 -0.00013 -0.00054 0.00001 -0.00054 2.57517 R6 2.04656 0.00012 0.00002 0.00023 0.00025 2.04681 R7 2.66732 0.00058 0.00006 0.00064 0.00070 2.66802 R8 3.53303 -0.00050 -0.00043 -0.00159 -0.00202 3.53101 R9 2.65018 0.00071 -0.00060 0.00261 0.00201 2.65220 R10 2.04930 0.00009 0.00005 0.00024 0.00029 2.04959 R11 2.57445 -0.00010 -0.00008 -0.00040 -0.00048 2.57397 R12 2.04211 0.00001 0.00013 -0.00019 -0.00006 2.04204 R13 2.04656 -0.00003 0.00012 -0.00019 -0.00006 2.04650 R14 2.25996 -0.00091 -0.00092 -0.00003 -0.00095 2.25901 R15 2.25974 0.00041 -0.00009 0.00058 0.00049 2.26023 A1 2.07239 0.00009 -0.00029 0.00092 0.00062 2.07301 A2 1.99380 -0.00018 0.00013 -0.00235 -0.00222 1.99158 A3 1.80258 -0.00025 0.00170 -0.00316 -0.00146 1.80112 A4 1.99336 0.00013 -0.00086 -0.00121 -0.00207 1.99129 A5 1.77958 0.00006 0.00119 0.00210 0.00329 1.78287 A6 1.76214 0.00013 -0.00154 0.00511 0.00357 1.76571 A7 2.08247 0.00000 0.00005 0.00102 0.00107 2.08354 A8 2.06283 -0.00013 0.00062 -0.00210 -0.00147 2.06136 A9 2.13664 0.00013 -0.00058 0.00112 0.00056 2.13720 A10 2.07711 -0.00012 0.00032 -0.00088 -0.00057 2.07654 A11 2.11966 0.00017 0.00010 0.00016 0.00027 2.11993 A12 2.08540 -0.00006 -0.00053 0.00057 0.00004 2.08544 A13 2.14975 0.00013 0.00020 0.00068 0.00088 2.15063 A14 2.05767 -0.00001 -0.00028 0.00046 0.00018 2.05785 A15 2.07522 -0.00012 0.00013 -0.00115 -0.00101 2.07420 A16 2.08491 0.00000 -0.00013 0.00057 0.00044 2.08536 A17 2.08854 -0.00010 0.00008 -0.00105 -0.00097 2.08757 A18 2.10868 0.00010 0.00002 0.00057 0.00059 2.10926 A19 2.07906 -0.00007 0.00054 -0.00033 0.00019 2.07925 A20 2.05693 0.00013 -0.00004 0.00041 0.00036 2.05729 A21 2.14556 -0.00005 -0.00040 0.00031 -0.00010 2.14546 A22 2.01964 -0.00077 -0.00007 -0.00222 -0.00229 2.01734 A23 2.00925 0.00101 -0.00051 0.00361 0.00310 2.01234 A24 2.25363 -0.00023 0.00060 -0.00134 -0.00073 2.25290 D1 -0.21453 0.00016 0.00364 0.01058 0.01423 -0.20031 D2 2.97941 0.00008 0.00127 0.00968 0.01097 2.99038 D3 -2.64832 0.00006 0.00535 0.01470 0.02005 -2.62826 D4 0.54563 -0.00002 0.00298 0.01381 0.01680 0.56242 D5 1.73777 0.00012 0.00615 0.01144 0.01759 1.75535 D6 -1.35148 0.00003 0.00378 0.01055 0.01433 -1.33715 D7 0.21681 -0.00023 -0.00442 -0.00965 -0.01406 0.20275 D8 -2.98443 -0.00008 -0.00253 -0.00256 -0.00508 -2.98951 D9 2.65076 -0.00025 -0.00574 -0.01421 -0.01994 2.63082 D10 -0.55048 -0.00010 -0.00385 -0.00712 -0.01097 -0.56144 D11 -1.74809 -0.00002 -0.00720 -0.00761 -0.01480 -1.76289 D12 1.33385 0.00013 -0.00531 -0.00052 -0.00583 1.32803 D13 -0.31580 0.00022 0.01342 -0.01734 -0.00392 -0.31972 D14 2.86159 0.00001 0.01293 -0.01873 -0.00580 2.85579 D15 -2.78218 0.00013 0.01483 -0.01432 0.00050 -2.78168 D16 0.39521 -0.00007 0.01434 -0.01571 -0.00137 0.39383 D17 1.60596 -0.00006 0.01459 -0.01906 -0.00447 1.60149 D18 -1.49984 -0.00027 0.01411 -0.02046 -0.00635 -1.50619 D19 0.11265 -0.00005 -0.00001 -0.00808 -0.00809 0.10457 D20 -3.07748 -0.00025 -0.00242 -0.01169 -0.01411 -3.09159 D21 -3.08360 0.00003 0.00249 -0.00725 -0.00474 -3.08835 D22 0.00945 -0.00017 0.00008 -0.01086 -0.01077 -0.00131 D23 -0.01119 -0.00003 -0.00295 0.00453 0.00158 -0.00961 D24 3.09461 -0.00001 -0.00120 0.00431 0.00311 3.09772 D25 -3.10521 0.00016 -0.00061 0.00807 0.00747 -3.09774 D26 0.00058 0.00018 0.00114 0.00786 0.00900 0.00959 D27 0.01398 -0.00003 0.00211 -0.00344 -0.00133 0.01264 D28 3.10659 -0.00003 0.00129 -0.00124 0.00004 3.10663 D29 -3.09148 -0.00005 0.00035 -0.00325 -0.00290 -3.09438 D30 0.00114 -0.00006 -0.00047 -0.00105 -0.00152 -0.00039 D31 -0.11786 0.00016 0.00159 0.00601 0.00760 -0.11026 D32 3.08657 0.00000 -0.00042 -0.00146 -0.00188 3.08470 D33 3.07329 0.00017 0.00242 0.00383 0.00625 3.07954 D34 -0.00546 0.00001 0.00041 -0.00364 -0.00323 -0.00869 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.033874 0.001800 NO RMS Displacement 0.009807 0.001200 NO Predicted change in Energy=-2.150870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223935 0.150024 0.156629 2 6 0 0.240152 0.314767 1.610661 3 6 0 1.312648 -0.132907 2.322245 4 6 0 2.436570 -0.628641 1.626267 5 6 0 2.505598 -0.696408 0.226121 6 6 0 1.454383 -0.254838 -0.519027 7 1 0 1.468120 -0.233366 -1.601688 8 1 0 3.407902 -1.056364 -0.247143 9 1 0 3.296585 -0.941649 2.208287 10 35 0 1.359961 -0.024226 4.187010 11 1 0 -0.630804 0.750668 2.084566 12 7 0 -0.579083 1.237221 -0.592996 13 8 0 -1.352620 1.859145 0.073242 14 8 0 -0.364342 1.312835 -1.767192 15 1 0 -0.431172 -0.744024 0.008293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463425 0.000000 3 C 2.440336 1.362722 0.000000 4 C 2.768016 2.390505 1.411856 0.000000 5 C 2.434597 2.841068 2.476772 1.403483 0.000000 6 C 1.460968 2.516819 2.847417 2.388871 1.362087 7 H 2.187844 3.482462 3.928297 3.393204 2.152128 8 H 3.428710 3.919959 3.441601 2.153160 1.080602 9 H 3.852562 3.358202 2.145474 1.084596 2.148206 10 Br 4.191049 2.829569 1.868528 2.842852 4.177673 11 H 2.192782 1.083125 2.148070 3.394306 3.922354 12 N 1.545565 2.525505 3.735576 4.183388 3.731639 13 O 2.326708 2.699201 4.016210 4.791547 4.630342 14 O 2.323637 3.573716 4.650373 4.809366 4.030746 15 H 1.118254 2.034527 2.961208 3.294708 2.945222 6 7 8 9 10 6 C 0.000000 7 H 1.082962 0.000000 8 H 2.128990 2.504969 0.000000 9 H 3.362092 4.284958 2.460628 0.000000 10 Br 4.712629 5.793484 4.992102 2.916766 0.000000 11 H 3.483926 4.354569 5.001338 4.278274 2.997311 12 N 2.523231 2.714982 4.612612 5.255042 5.310329 13 O 3.563561 3.891088 5.591548 5.832493 5.275250 14 O 2.706155 2.403341 4.706748 5.855726 6.341409 15 H 2.018090 2.541677 3.860219 4.333037 4.603036 11 12 13 14 15 11 H 0.000000 12 N 2.721902 0.000000 13 O 2.407315 1.195417 0.000000 14 O 3.901676 1.196063 2.159246 0.000000 15 H 2.566100 2.075755 2.762205 2.717993 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574924 0.107269 0.419060 2 6 0 0.256898 -0.511729 0.273247 3 6 0 -0.834601 0.279134 0.072805 4 6 0 -0.648996 1.665875 -0.116511 5 6 0 0.611633 2.282516 -0.098271 6 6 0 1.726187 1.523972 0.095798 7 1 0 2.728584 1.932983 0.069061 8 1 0 0.689209 3.344523 -0.282185 9 1 0 -1.525493 2.272774 -0.315947 10 35 0 -2.554200 -0.442790 -0.042088 11 1 0 0.184140 -1.587483 0.376299 12 7 0 2.745450 -0.778662 -0.064437 13 8 0 2.501288 -1.944075 -0.170356 14 8 0 3.779508 -0.205430 -0.245257 15 1 0 1.739761 0.099301 1.525069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0797289 0.4809310 0.3953183 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 728.3167103210 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.08D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000069 0.000609 Ang= 0.07 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) = -3010.62036350 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 0.000345877 -0.000698236 0.000040007 2 6 0.000185054 -0.000047702 -0.000025036 3 6 -0.000336331 0.000149732 0.000146087 4 6 0.000237152 -0.000064015 -0.000240024 5 6 -0.000094061 -0.000120264 -0.000148586 6 6 0.000291659 0.000193982 0.000434000 7 1 0.000013619 -0.000079859 0.000029496 8 1 0.000078387 0.000046193 0.000053851 9 1 -0.000008593 0.000013992 -0.000016539 10 35 0.000027107 -0.000062460 0.000031754 11 1 0.000036211 0.000088805 -0.000068817 12 7 -0.000575948 0.000200611 -0.000484254 13 8 -0.000049894 0.000087443 0.000025441 14 8 -0.000023808 0.000101733 0.000080127 15 1 -0.000126431 0.000190047 0.000142494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698236 RMS 0.000212022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806798 RMS 0.000130826 Search for a local minimum. Step number 15 out of a maximum of 83 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 13 14 15 DE= -1.62D-05 DEPred=-2.15D-05 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 2.7452D+00 1.7469D-01 Trust test= 7.52D-01 RLast= 5.82D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00173 0.00608 0.01160 0.01594 0.01863 Eigenvalues --- 0.02051 0.02313 0.02670 0.02747 0.02909 Eigenvalues --- 0.05482 0.06512 0.08706 0.15539 0.15872 Eigenvalues --- 0.15976 0.16035 0.17095 0.18817 0.21042 Eigenvalues --- 0.22035 0.22690 0.23017 0.24568 0.25250 Eigenvalues --- 0.25612 0.28065 0.30976 0.32407 0.33222 Eigenvalues --- 0.33275 0.33333 0.34628 0.42204 0.48095 Eigenvalues --- 0.51448 0.54200 0.56874 0.84951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.88803407D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79292 0.18676 0.02032 Iteration 1 RMS(Cart)= 0.00424757 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76547 -0.00002 -0.00064 0.00043 -0.00021 2.76526 R2 2.76083 0.00013 -0.00025 0.00023 -0.00002 2.76081 R3 2.92070 0.00081 0.00070 0.00234 0.00304 2.92374 R4 2.11319 -0.00010 0.00021 -0.00058 -0.00036 2.11283 R5 2.57517 -0.00003 0.00004 0.00011 0.00015 2.57532 R6 2.04681 -0.00002 -0.00005 0.00007 0.00002 2.04683 R7 2.66802 0.00026 -0.00014 0.00104 0.00090 2.66892 R8 3.53101 0.00003 0.00036 -0.00068 -0.00031 3.53069 R9 2.65220 -0.00015 -0.00050 0.00048 -0.00001 2.65218 R10 2.04959 -0.00002 -0.00005 0.00001 -0.00004 2.04955 R11 2.57397 -0.00013 0.00009 -0.00015 -0.00006 2.57391 R12 2.04204 0.00003 0.00003 -0.00002 0.00001 2.04205 R13 2.04650 -0.00003 0.00003 -0.00015 -0.00012 2.04638 R14 2.25901 0.00010 0.00008 -0.00014 -0.00006 2.25895 R15 2.26023 -0.00008 -0.00011 0.00012 0.00001 2.26024 A1 2.07301 -0.00022 -0.00017 -0.00034 -0.00051 2.07250 A2 1.99158 -0.00001 0.00048 -0.00033 0.00014 1.99172 A3 1.80112 -0.00002 0.00052 -0.00252 -0.00200 1.79912 A4 1.99129 0.00024 0.00032 0.00144 0.00176 1.99305 A5 1.78287 0.00016 -0.00053 0.00192 0.00140 1.78427 A6 1.76571 -0.00016 -0.00094 -0.00048 -0.00142 1.76429 A7 2.08354 0.00010 -0.00021 0.00016 -0.00005 2.08348 A8 2.06136 -0.00010 0.00039 -0.00092 -0.00053 2.06082 A9 2.13720 0.00001 -0.00019 0.00070 0.00051 2.13770 A10 2.07654 -0.00004 0.00016 -0.00057 -0.00041 2.07613 A11 2.11993 0.00011 -0.00004 0.00073 0.00069 2.12062 A12 2.08544 -0.00008 -0.00008 -0.00028 -0.00036 2.08509 A13 2.15063 -0.00001 -0.00016 0.00022 0.00006 2.15070 A14 2.05785 0.00001 -0.00007 0.00007 0.00000 2.05785 A15 2.07420 -0.00001 0.00023 -0.00033 -0.00010 2.07410 A16 2.08536 -0.00007 -0.00011 -0.00023 -0.00034 2.08502 A17 2.08757 -0.00004 0.00021 -0.00042 -0.00021 2.08736 A18 2.10926 0.00011 -0.00012 0.00065 0.00053 2.10979 A19 2.07925 0.00022 0.00003 0.00033 0.00037 2.07962 A20 2.05729 -0.00007 -0.00008 0.00012 0.00004 2.05734 A21 2.14546 -0.00015 -0.00003 -0.00049 -0.00052 2.14493 A22 2.01734 -0.00001 0.00047 -0.00121 -0.00075 2.01660 A23 2.01234 0.00011 -0.00071 0.00178 0.00107 2.01341 A24 2.25290 -0.00010 0.00023 -0.00056 -0.00033 2.25257 D1 -0.20031 -0.00005 -0.00247 -0.00386 -0.00633 -0.20663 D2 2.99038 -0.00003 -0.00211 -0.00250 -0.00460 2.98577 D3 -2.62826 -0.00016 -0.00345 -0.00546 -0.00891 -2.63718 D4 0.56242 -0.00014 -0.00309 -0.00410 -0.00719 0.55523 D5 1.75535 0.00004 -0.00284 -0.00338 -0.00621 1.74914 D6 -1.33715 0.00006 -0.00247 -0.00202 -0.00449 -1.34164 D7 0.20275 0.00004 0.00233 0.00111 0.00345 0.20620 D8 -2.98951 -0.00001 0.00072 0.00038 0.00110 -2.98841 D9 2.63082 0.00006 0.00338 0.00203 0.00541 2.63623 D10 -0.56144 0.00000 0.00177 0.00130 0.00307 -0.55838 D11 -1.76289 0.00006 0.00212 0.00306 0.00518 -1.75771 D12 1.32803 0.00000 0.00051 0.00233 0.00284 1.33087 D13 -0.31972 0.00004 0.00257 -0.00892 -0.00635 -0.32607 D14 2.85579 -0.00004 0.00290 -0.00924 -0.00635 2.84944 D15 -2.78168 0.00012 0.00184 -0.00975 -0.00791 -2.78959 D16 0.39383 0.00003 0.00216 -0.01007 -0.00790 0.38593 D17 1.60149 -0.00007 0.00284 -0.01223 -0.00939 1.59210 D18 -1.50619 -0.00016 0.00316 -0.01255 -0.00938 -1.51557 D19 0.10457 0.00006 0.00167 0.00360 0.00528 0.10984 D20 -3.09159 0.00008 0.00260 0.00103 0.00363 -3.08795 D21 -3.08835 0.00003 0.00131 0.00214 0.00345 -3.08490 D22 -0.00131 0.00005 0.00224 -0.00044 0.00180 0.00049 D23 -0.00961 0.00000 -0.00071 -0.00070 -0.00141 -0.01102 D24 3.09772 0.00000 -0.00080 -0.00209 -0.00289 3.09482 D25 -3.09774 -0.00003 -0.00163 0.00179 0.00017 -3.09757 D26 0.00959 -0.00003 -0.00172 0.00040 -0.00132 0.00827 D27 0.01264 -0.00002 0.00055 -0.00209 -0.00154 0.01110 D28 3.10663 -0.00003 0.00016 -0.00208 -0.00192 3.10471 D29 -3.09438 -0.00002 0.00065 -0.00069 -0.00005 -3.09442 D30 -0.00039 -0.00003 0.00025 -0.00068 -0.00043 -0.00081 D31 -0.11026 -0.00002 -0.00137 0.00172 0.00036 -0.10990 D32 3.08470 0.00004 0.00033 0.00247 0.00281 3.08750 D33 3.07954 0.00000 -0.00098 0.00174 0.00077 3.08031 D34 -0.00869 0.00005 0.00072 0.00249 0.00321 -0.00547 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.017755 0.001800 NO RMS Displacement 0.004248 0.001200 NO Predicted change in Energy=-4.745273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225414 0.151782 0.156713 2 6 0 0.242697 0.318876 1.610354 3 6 0 1.312762 -0.133789 2.322594 4 6 0 2.436438 -0.631210 1.626456 5 6 0 2.506431 -0.697037 0.226274 6 6 0 1.455891 -0.253512 -0.518608 7 1 0 1.469667 -0.232942 -1.601222 8 1 0 3.409033 -1.056699 -0.246659 9 1 0 3.295818 -0.945756 2.208548 10 35 0 1.359653 -0.028061 4.187372 11 1 0 -0.626630 0.759127 2.083255 12 7 0 -0.582598 1.236305 -0.594734 13 8 0 -1.362015 1.851850 0.070514 14 8 0 -0.365141 1.316094 -1.768159 15 1 0 -0.429585 -0.742791 0.012576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463315 0.000000 3 C 2.440270 1.362802 0.000000 4 C 2.768005 2.390695 1.412333 0.000000 5 C 2.434825 2.841170 2.477227 1.403476 0.000000 6 C 1.460958 2.516336 2.847323 2.388604 1.362056 7 H 2.187810 3.481979 3.928204 3.392811 2.151744 8 H 3.429077 3.919998 3.441973 2.153031 1.080607 9 H 3.852531 3.358374 2.145881 1.084575 2.148116 10 Br 4.191068 2.830014 1.868361 2.842806 4.177670 11 H 2.192353 1.083137 2.148447 3.394715 3.922355 12 N 1.547174 2.526896 3.739031 4.187586 3.735501 13 O 2.327572 2.701151 4.021076 4.797373 4.635295 14 O 2.325836 3.574670 4.653148 4.812926 4.034401 15 H 1.118061 2.032731 2.956830 3.291071 2.944138 6 7 8 9 10 6 C 0.000000 7 H 1.082897 0.000000 8 H 2.129279 2.504906 0.000000 9 H 3.361831 4.284539 2.460318 0.000000 10 Br 4.712360 5.793263 4.991861 2.916614 0.000000 11 H 3.483106 4.353623 5.001230 4.278775 2.998716 12 N 2.526023 2.717259 4.616508 5.259457 5.314085 13 O 3.566540 3.893518 5.596709 5.838937 5.281104 14 O 2.709465 2.407053 4.710574 5.859419 6.344291 15 H 2.019052 2.543904 3.860146 4.329216 4.597949 11 12 13 14 15 11 H 0.000000 12 N 2.720527 0.000000 13 O 2.405402 1.195383 0.000000 14 O 3.900254 1.196068 2.159053 0.000000 15 H 2.565599 2.075828 2.757707 2.722899 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574360 0.108161 0.415894 2 6 0 0.257507 -0.512109 0.266052 3 6 0 -0.835551 0.278322 0.071959 4 6 0 -0.651375 1.666253 -0.113547 5 6 0 0.608754 2.283920 -0.096014 6 6 0 1.723926 1.525634 0.095271 7 1 0 2.725685 1.936146 0.070296 8 1 0 0.684997 3.346252 -0.278632 9 1 0 -1.528577 2.272834 -0.310720 10 35 0 -2.554866 -0.443995 -0.042005 11 1 0 0.187076 -1.588612 0.362839 12 7 0 2.748686 -0.777714 -0.063615 13 8 0 2.507220 -1.944236 -0.162921 14 8 0 3.781510 -0.203421 -0.248121 15 1 0 1.734760 0.097371 1.522337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0788412 0.4804851 0.3949010 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 728.1370795515 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.10D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000031 -0.000353 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3010.62036800 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 0.000275771 -0.000178274 -0.000144057 2 6 -0.000006277 -0.000090563 0.000020227 3 6 0.000093772 0.000099870 -0.000159249 4 6 -0.000010046 0.000136962 -0.000042869 5 6 -0.000128072 0.000032228 0.000002855 6 6 0.000017458 0.000032879 0.000176402 7 1 0.000003343 -0.000010526 -0.000050867 8 1 0.000028450 0.000007339 0.000009380 9 1 -0.000032462 -0.000045436 0.000019873 10 35 -0.000005050 -0.000010149 0.000068513 11 1 0.000006223 0.000009623 -0.000009571 12 7 -0.000249257 0.000116914 -0.000327696 13 8 -0.000011821 0.000010129 0.000114511 14 8 0.000138386 -0.000156196 0.000294506 15 1 -0.000120420 0.000045202 0.000028043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327696 RMS 0.000116274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275072 RMS 0.000064288 Search for a local minimum. Step number 16 out of a maximum of 83 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 13 14 15 16 DE= -4.51D-06 DEPred=-4.75D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 2.7452D+00 8.6883D-02 Trust test= 9.50D-01 RLast= 2.90D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00172 0.00651 0.01169 0.01581 0.01824 Eigenvalues --- 0.02093 0.02295 0.02657 0.02799 0.02909 Eigenvalues --- 0.05481 0.05653 0.08645 0.15533 0.15833 Eigenvalues --- 0.15956 0.16021 0.17002 0.18819 0.20866 Eigenvalues --- 0.21358 0.22063 0.23215 0.25035 0.25275 Eigenvalues --- 0.25532 0.29212 0.31637 0.33059 0.33210 Eigenvalues --- 0.33281 0.34608 0.35176 0.42422 0.50010 Eigenvalues --- 0.52112 0.53999 0.57099 0.85501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-5.95740582D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94068 0.04348 0.01265 0.00319 Iteration 1 RMS(Cart)= 0.00123575 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76526 -0.00003 -0.00003 0.00003 0.00000 2.76527 R2 2.76081 -0.00009 -0.00001 -0.00003 -0.00004 2.76077 R3 2.92374 0.00002 -0.00010 0.00086 0.00076 2.92450 R4 2.11283 0.00003 0.00003 -0.00025 -0.00022 2.11261 R5 2.57532 -0.00006 -0.00001 -0.00011 -0.00012 2.57520 R6 2.04683 -0.00001 0.00000 0.00000 -0.00001 2.04682 R7 2.66892 -0.00011 -0.00006 0.00013 0.00006 2.66899 R8 3.53069 0.00007 0.00004 0.00011 0.00016 3.53085 R9 2.65218 -0.00007 -0.00004 0.00011 0.00007 2.65225 R10 2.04955 0.00000 0.00000 -0.00001 -0.00001 2.04954 R11 2.57391 -0.00011 0.00001 -0.00028 -0.00027 2.57365 R12 2.04205 0.00002 0.00000 0.00004 0.00004 2.04209 R13 2.04638 0.00005 0.00001 0.00007 0.00008 2.04646 R14 2.25895 0.00008 0.00000 0.00016 0.00016 2.25911 R15 2.26024 -0.00028 -0.00001 -0.00050 -0.00051 2.25973 A1 2.07250 -0.00001 0.00001 -0.00016 -0.00014 2.07236 A2 1.99172 -0.00002 0.00003 -0.00072 -0.00070 1.99103 A3 1.79912 -0.00001 0.00018 -0.00029 -0.00011 1.79901 A4 1.99305 0.00002 -0.00009 -0.00012 -0.00021 1.99284 A5 1.78427 0.00007 -0.00011 0.00228 0.00217 1.78644 A6 1.76429 -0.00004 0.00000 -0.00060 -0.00061 1.76368 A7 2.08348 -0.00001 -0.00001 0.00023 0.00022 2.08370 A8 2.06082 0.00000 0.00007 -0.00038 -0.00031 2.06051 A9 2.13770 0.00001 -0.00005 0.00017 0.00012 2.13782 A10 2.07613 0.00000 0.00004 -0.00013 -0.00009 2.07603 A11 2.12062 0.00000 -0.00004 0.00027 0.00023 2.12085 A12 2.08509 0.00000 0.00001 -0.00004 -0.00003 2.08505 A13 2.15070 0.00000 -0.00001 0.00004 0.00003 2.15072 A14 2.05785 -0.00002 -0.00001 -0.00005 -0.00006 2.05779 A15 2.07410 0.00002 0.00002 0.00005 0.00007 2.07417 A16 2.08502 0.00001 0.00001 -0.00008 -0.00007 2.08495 A17 2.08736 -0.00002 0.00003 -0.00025 -0.00022 2.08714 A18 2.10979 0.00001 -0.00004 0.00034 0.00030 2.11009 A19 2.07962 0.00000 -0.00001 0.00025 0.00024 2.07986 A20 2.05734 0.00000 -0.00001 -0.00003 -0.00004 2.05730 A21 2.14493 -0.00001 0.00002 -0.00022 -0.00019 2.14474 A22 2.01660 0.00004 0.00008 -0.00009 -0.00001 2.01658 A23 2.01341 -0.00027 -0.00012 -0.00047 -0.00060 2.01282 A24 2.25257 0.00023 0.00004 0.00059 0.00063 2.25320 D1 -0.20663 0.00000 0.00022 0.00087 0.00109 -0.20554 D2 2.98577 -0.00002 0.00013 0.00045 0.00057 2.98635 D3 -2.63718 0.00001 0.00032 0.00226 0.00258 -2.63460 D4 0.55523 -0.00001 0.00022 0.00184 0.00206 0.55729 D5 1.74914 0.00007 0.00022 0.00341 0.00362 1.75276 D6 -1.34164 0.00005 0.00012 0.00299 0.00311 -1.33853 D7 0.20620 0.00002 -0.00007 -0.00070 -0.00077 0.20542 D8 -2.98841 0.00001 -0.00004 -0.00056 -0.00059 -2.98900 D9 2.63623 0.00000 -0.00012 -0.00233 -0.00245 2.63378 D10 -0.55838 -0.00001 -0.00009 -0.00219 -0.00227 -0.56065 D11 -1.75771 -0.00001 -0.00022 -0.00183 -0.00205 -1.75976 D12 1.33087 -0.00002 -0.00019 -0.00169 -0.00187 1.32899 D13 -0.32607 0.00003 0.00071 -0.00265 -0.00194 -0.32801 D14 2.84944 -0.00004 0.00073 -0.00335 -0.00262 2.84682 D15 -2.78959 0.00005 0.00077 -0.00132 -0.00056 -2.79014 D16 0.38593 -0.00002 0.00079 -0.00202 -0.00124 0.38469 D17 1.59210 -0.00001 0.00093 -0.00359 -0.00266 1.58944 D18 -1.51557 -0.00008 0.00095 -0.00429 -0.00334 -1.51891 D19 0.10984 -0.00001 -0.00019 -0.00081 -0.00099 0.10885 D20 -3.08795 0.00003 -0.00004 0.00122 0.00118 -3.08678 D21 -3.08490 0.00000 -0.00008 -0.00038 -0.00046 -3.08536 D22 0.00049 0.00005 0.00007 0.00164 0.00171 0.00219 D23 -0.01102 0.00001 0.00000 0.00065 0.00065 -0.01037 D24 3.09482 0.00005 0.00010 0.00183 0.00193 3.09675 D25 -3.09757 -0.00003 -0.00014 -0.00134 -0.00148 -3.09906 D26 0.00827 0.00001 -0.00004 -0.00016 -0.00020 0.00807 D27 0.01110 0.00000 0.00016 -0.00049 -0.00033 0.01077 D28 3.10471 0.00000 0.00014 -0.00032 -0.00018 3.10453 D29 -3.09442 -0.00004 0.00006 -0.00168 -0.00163 -3.09605 D30 -0.00081 -0.00004 0.00004 -0.00151 -0.00147 -0.00229 D31 -0.10990 -0.00002 -0.00011 0.00049 0.00038 -0.10952 D32 3.08750 -0.00001 -0.00015 0.00034 0.00019 3.08769 D33 3.08031 -0.00002 -0.00009 0.00034 0.00024 3.08055 D34 -0.00547 -0.00001 -0.00013 0.00018 0.00005 -0.00542 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004905 0.001800 NO RMS Displacement 0.001236 0.001200 NO Predicted change in Energy=-9.373721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224972 0.150636 0.156559 2 6 0 0.242466 0.318173 1.610147 3 6 0 1.313153 -0.132769 2.322419 4 6 0 2.436902 -0.630076 1.626247 5 6 0 2.506561 -0.696743 0.226051 6 6 0 1.455507 -0.254585 -0.518660 7 1 0 1.469021 -0.234902 -1.601338 8 1 0 3.409395 -1.056135 -0.246691 9 1 0 3.296105 -0.944961 2.208403 10 35 0 1.359686 -0.028127 4.187349 11 1 0 -0.627244 0.757901 2.082821 12 7 0 -0.582126 1.236688 -0.594494 13 8 0 -1.362013 1.851712 0.070837 14 8 0 -0.362546 1.317822 -1.767158 15 1 0 -0.432006 -0.742397 0.012783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463316 0.000000 3 C 2.440370 1.362736 0.000000 4 C 2.768055 2.390603 1.412367 0.000000 5 C 2.434857 2.841109 2.477306 1.403511 0.000000 6 C 1.460938 2.516215 2.847250 2.388463 1.361915 7 H 2.187807 3.481949 3.928179 3.392677 2.151543 8 H 3.429207 3.919950 3.441970 2.152944 1.080628 9 H 3.852565 3.358292 2.145868 1.084568 2.148187 10 Br 4.191278 2.830208 1.868444 2.842883 4.177828 11 H 2.192152 1.083133 2.148451 3.394691 3.922284 12 N 1.547577 2.526671 3.738432 4.187007 3.735162 13 O 2.327988 2.701032 4.020485 4.796908 4.635146 14 O 2.325551 3.573727 4.651539 4.811071 4.032757 15 H 1.117944 2.032559 2.958318 3.293405 2.946650 6 7 8 9 10 6 C 0.000000 7 H 1.082941 0.000000 8 H 2.129349 2.504904 0.000000 9 H 3.361739 4.284454 2.460219 0.000000 10 Br 4.712429 5.793411 4.991875 2.916596 0.000000 11 H 3.482913 4.353505 5.001180 4.278805 2.999129 12 N 2.526182 2.717814 4.616302 5.258944 5.313795 13 O 3.566849 3.894211 5.596672 5.838547 5.280826 14 O 2.708602 2.406883 4.709037 5.857559 6.343013 15 H 2.020668 2.544964 3.862916 4.331350 4.598625 11 12 13 14 15 11 H 0.000000 12 N 2.720163 0.000000 13 O 2.405075 1.195468 0.000000 14 O 3.899476 1.195800 2.159212 0.000000 15 H 2.563995 2.075596 2.756390 2.723512 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574474 0.108145 0.417468 2 6 0 0.257646 -0.512017 0.266949 3 6 0 -0.835188 0.278156 0.071015 4 6 0 -0.650820 1.666095 -0.114496 5 6 0 0.609316 2.283797 -0.095891 6 6 0 1.724119 1.525597 0.096881 7 1 0 2.725885 1.936272 0.072936 8 1 0 0.685491 3.346111 -0.278769 9 1 0 -1.528012 2.272788 -0.311332 10 35 0 -2.554812 -0.443775 -0.042082 11 1 0 0.187323 -1.588473 0.364289 12 7 0 2.748417 -0.778008 -0.063767 13 8 0 2.506811 -1.944637 -0.162501 14 8 0 3.780210 -0.203107 -0.250394 15 1 0 1.735367 0.094801 1.523694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0784600 0.4805659 0.3949717 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 728.1485509308 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.09D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000008 0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3010.62036907 A.U. after 9 cycles NFock= 9 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 0.000165257 -0.000091958 -0.000028746 2 6 0.000005748 0.000011240 0.000040498 3 6 0.000099221 -0.000051527 -0.000119134 4 6 -0.000081651 0.000070686 0.000016092 5 6 -0.000046321 0.000030083 0.000062648 6 6 -0.000049963 0.000014043 0.000033280 7 1 0.000010076 0.000000712 -0.000014390 8 1 -0.000000563 0.000003971 -0.000006869 9 1 0.000000821 0.000013195 0.000015759 10 35 0.000005676 0.000031913 0.000022086 11 1 0.000007182 -0.000004141 0.000015742 12 7 -0.000163678 0.000098005 0.000069957 13 8 0.000058111 -0.000081279 -0.000052902 14 8 0.000035423 -0.000037915 -0.000040221 15 1 -0.000045339 -0.000007028 -0.000013799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165257 RMS 0.000057948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145243 RMS 0.000028997 Search for a local minimum. Step number 17 out of a maximum of 83 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 13 14 15 16 17 DE= -1.07D-06 DEPred=-9.37D-07 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 2.7452D+00 3.1572D-02 Trust test= 1.14D+00 RLast= 1.05D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00150 0.00611 0.01171 0.01599 0.01999 Eigenvalues --- 0.02091 0.02284 0.02642 0.02795 0.02934 Eigenvalues --- 0.04962 0.05927 0.08606 0.15695 0.15789 Eigenvalues --- 0.15930 0.16017 0.17039 0.18651 0.20363 Eigenvalues --- 0.21236 0.22175 0.23211 0.24771 0.25270 Eigenvalues --- 0.25480 0.29428 0.31601 0.33099 0.33220 Eigenvalues --- 0.33290 0.34603 0.35071 0.42625 0.50770 Eigenvalues --- 0.53484 0.54658 0.58143 0.85388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.08667900D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13994 -0.10491 -0.02568 -0.00768 -0.00167 Iteration 1 RMS(Cart)= 0.00126048 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76527 0.00003 0.00002 0.00010 0.00012 2.76539 R2 2.76077 -0.00009 0.00000 -0.00035 -0.00034 2.76043 R3 2.92450 0.00004 0.00017 0.00040 0.00057 2.92507 R4 2.11261 0.00003 -0.00005 0.00007 0.00002 2.11262 R5 2.57520 -0.00003 -0.00001 -0.00007 -0.00008 2.57512 R6 2.04682 0.00000 0.00000 0.00000 0.00000 2.04683 R7 2.66899 -0.00015 0.00005 -0.00021 -0.00017 2.66882 R8 3.53085 0.00002 0.00000 0.00013 0.00013 3.53098 R9 2.65225 -0.00004 0.00003 -0.00009 -0.00005 2.65220 R10 2.04954 0.00000 0.00000 0.00001 0.00001 2.04955 R11 2.57365 -0.00003 -0.00004 -0.00005 -0.00010 2.57355 R12 2.04209 0.00000 0.00000 0.00000 0.00001 2.04210 R13 2.04646 0.00002 0.00001 0.00005 0.00005 2.04651 R14 2.25911 -0.00011 0.00002 -0.00024 -0.00022 2.25889 R15 2.25973 0.00004 -0.00007 0.00006 0.00000 2.25973 A1 2.07236 -0.00001 -0.00003 0.00002 -0.00001 2.07235 A2 1.99103 0.00001 -0.00011 -0.00005 -0.00017 1.99086 A3 1.79901 0.00001 -0.00012 0.00007 -0.00005 1.79896 A4 1.99284 0.00000 0.00002 0.00001 0.00003 1.99287 A5 1.78644 0.00001 0.00037 0.00043 0.00080 1.78724 A6 1.76368 -0.00003 -0.00008 -0.00049 -0.00058 1.76311 A7 2.08370 -0.00001 0.00004 -0.00002 0.00002 2.08372 A8 2.06051 0.00003 -0.00008 0.00009 0.00001 2.06052 A9 2.13782 -0.00001 0.00005 -0.00006 -0.00002 2.13780 A10 2.07603 0.00002 -0.00004 0.00001 -0.00003 2.07600 A11 2.12085 -0.00002 0.00006 -0.00001 0.00005 2.12090 A12 2.08505 0.00000 -0.00001 -0.00003 -0.00004 2.08501 A13 2.15072 0.00000 0.00001 -0.00004 -0.00003 2.15069 A14 2.05779 -0.00001 0.00000 -0.00008 -0.00008 2.05771 A15 2.07417 0.00001 0.00000 0.00012 0.00011 2.07428 A16 2.08495 0.00003 -0.00002 0.00009 0.00008 2.08502 A17 2.08714 0.00000 -0.00005 -0.00001 -0.00006 2.08707 A18 2.11009 -0.00002 0.00007 -0.00009 -0.00002 2.11007 A19 2.07986 -0.00002 0.00004 -0.00005 -0.00001 2.07985 A20 2.05730 0.00002 0.00000 0.00009 0.00009 2.05739 A21 2.14474 0.00000 -0.00004 -0.00003 -0.00007 2.14467 A22 2.01658 0.00001 -0.00005 -0.00001 -0.00005 2.01653 A23 2.01282 -0.00005 -0.00001 -0.00019 -0.00021 2.01261 A24 2.25320 0.00004 0.00006 0.00019 0.00025 2.25345 D1 -0.20554 0.00000 0.00002 0.00011 0.00014 -0.20541 D2 2.98635 -0.00001 0.00001 -0.00013 -0.00012 2.98623 D3 -2.63460 0.00000 0.00018 0.00014 0.00032 -2.63427 D4 0.55729 -0.00001 0.00016 -0.00010 0.00006 0.55736 D5 1.75276 0.00002 0.00039 0.00070 0.00109 1.75385 D6 -1.33853 0.00001 0.00037 0.00046 0.00083 -1.33770 D7 0.20542 0.00001 -0.00007 0.00005 -0.00003 0.20540 D8 -2.98900 0.00001 -0.00006 0.00024 0.00018 -2.98883 D9 2.63378 0.00001 -0.00028 -0.00001 -0.00029 2.63349 D10 -0.56065 0.00001 -0.00027 0.00019 -0.00008 -0.56074 D11 -1.75976 -0.00001 -0.00017 -0.00034 -0.00051 -1.76027 D12 1.32899 -0.00001 -0.00016 -0.00015 -0.00031 1.32869 D13 -0.32801 -0.00001 -0.00067 -0.00317 -0.00384 -0.33185 D14 2.84682 -0.00001 -0.00078 -0.00279 -0.00358 2.84325 D15 -2.79014 0.00000 -0.00051 -0.00315 -0.00366 -2.79380 D16 0.38469 0.00000 -0.00062 -0.00277 -0.00339 0.38130 D17 1.58944 -0.00001 -0.00090 -0.00338 -0.00428 1.58517 D18 -1.51891 -0.00001 -0.00101 -0.00300 -0.00401 -1.52292 D19 0.10885 0.00000 -0.00003 -0.00018 -0.00021 0.10864 D20 -3.08678 -0.00001 0.00019 -0.00087 -0.00068 -3.08746 D21 -3.08536 0.00000 -0.00002 0.00007 0.00006 -3.08530 D22 0.00219 0.00000 0.00020 -0.00061 -0.00041 0.00179 D23 -0.01037 0.00000 0.00009 0.00008 0.00017 -0.01020 D24 3.09675 0.00000 0.00021 -0.00013 0.00008 3.09683 D25 -3.09906 0.00001 -0.00013 0.00075 0.00062 -3.09843 D26 0.00807 0.00001 0.00000 0.00053 0.00053 0.00860 D27 0.01077 0.00000 -0.00014 0.00008 -0.00005 0.01072 D28 3.10453 0.00000 -0.00011 -0.00016 -0.00027 3.10426 D29 -3.09605 0.00000 -0.00026 0.00031 0.00005 -3.09600 D30 -0.00229 0.00000 -0.00023 0.00006 -0.00017 -0.00246 D31 -0.10952 -0.00001 0.00012 -0.00015 -0.00003 -0.10955 D32 3.08769 -0.00001 0.00011 -0.00036 -0.00025 3.08745 D33 3.08055 -0.00001 0.00009 0.00010 0.00020 3.08075 D34 -0.00542 -0.00001 0.00009 -0.00011 -0.00002 -0.00545 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005347 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-1.938757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224980 0.150374 0.156550 2 6 0 0.242600 0.318032 1.610187 3 6 0 1.313343 -0.132756 2.322394 4 6 0 2.436881 -0.630241 1.626191 5 6 0 2.506329 -0.697048 0.226020 6 6 0 1.455288 -0.254930 -0.518639 7 1 0 1.468876 -0.235207 -1.601343 8 1 0 3.409173 -1.056367 -0.246766 9 1 0 3.296107 -0.945066 2.208354 10 35 0 1.360553 -0.027006 4.187314 11 1 0 -0.626995 0.757959 2.082890 12 7 0 -0.582103 1.236891 -0.594466 13 8 0 -1.364575 1.849200 0.070130 14 8 0 -0.359716 1.320421 -1.766429 15 1 0 -0.432906 -0.742020 0.012887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463380 0.000000 3 C 2.440405 1.362695 0.000000 4 C 2.767979 2.390470 1.412278 0.000000 5 C 2.434646 2.840911 2.477180 1.403482 0.000000 6 C 1.460757 2.516108 2.847199 2.388447 1.361864 7 H 2.187724 3.481917 3.928154 3.392648 2.151479 8 H 3.428991 3.919750 3.441823 2.152882 1.080632 9 H 3.852494 3.358144 2.145742 1.084573 2.148234 10 Br 4.191426 2.830275 1.868513 2.842838 4.177752 11 H 2.192215 1.083134 2.148405 3.394556 3.922082 12 N 1.547878 2.526842 3.738545 4.187095 3.735202 13 O 2.328125 2.701715 4.021453 4.797918 4.635901 14 O 2.325667 3.573388 4.650733 4.809980 4.031656 15 H 1.117953 2.032580 2.958784 3.294073 2.947296 6 7 8 9 10 6 C 0.000000 7 H 1.082968 0.000000 8 H 2.129292 2.504783 0.000000 9 H 3.361755 4.284444 2.460241 0.000000 10 Br 4.712422 5.793413 4.991743 2.916417 0.000000 11 H 3.482787 4.353461 5.000973 4.278640 2.999186 12 N 2.526310 2.717975 4.616299 5.259016 5.313828 13 O 3.567302 3.894485 5.597448 5.839682 5.281825 14 O 2.707942 2.406445 4.707762 5.856311 6.342077 15 H 2.021152 2.545461 3.863652 4.332071 4.599302 11 12 13 14 15 11 H 0.000000 12 N 2.720226 0.000000 13 O 2.405418 1.195354 0.000000 14 O 3.899367 1.195797 2.159236 0.000000 15 H 2.563692 2.075385 2.754215 2.724882 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574516 0.108230 0.417867 2 6 0 0.257628 -0.511954 0.267345 3 6 0 -0.835204 0.278185 0.071544 4 6 0 -0.650872 1.666090 -0.113574 5 6 0 0.609255 2.283742 -0.094894 6 6 0 1.724067 1.525580 0.097612 7 1 0 2.725818 1.936350 0.073458 8 1 0 0.685402 3.346069 -0.277728 9 1 0 -1.528130 2.272753 -0.310242 10 35 0 -2.554797 -0.443830 -0.042624 11 1 0 0.187347 -1.588444 0.364341 12 7 0 2.748467 -0.778048 -0.064087 13 8 0 2.507848 -1.945062 -0.159235 14 8 0 3.779143 -0.202346 -0.254363 15 1 0 1.735926 0.093693 1.524010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0780745 0.4805765 0.3949795 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 728.1460123967 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.09D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000004 -0.000028 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) = -3010.62036913 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 0.000016298 -0.000026446 0.000029359 2 6 -0.000035036 0.000043241 -0.000005226 3 6 0.000097897 -0.000024306 -0.000058183 4 6 -0.000047440 0.000049491 0.000035494 5 6 0.000021556 0.000011672 0.000042528 6 6 -0.000015349 -0.000014095 -0.000038946 7 1 0.000011915 -0.000001141 0.000009671 8 1 -0.000005524 -0.000004467 -0.000006566 9 1 0.000006814 0.000013825 0.000001438 10 35 -0.000008990 0.000021033 0.000002576 11 1 -0.000001852 -0.000007640 0.000011061 12 7 -0.000031650 -0.000044906 0.000026170 13 8 0.000000250 -0.000009483 0.000000075 14 8 -0.000007014 0.000007979 -0.000036084 15 1 -0.000001876 -0.000014757 -0.000013368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097897 RMS 0.000028176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073997 RMS 0.000015530 Search for a local minimum. Step number 18 out of a maximum of 83 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 13 14 15 16 17 18 DE= -6.20D-08 DEPred=-1.94D-07 R= 3.20D-01 Trust test= 3.20D-01 RLast= 9.62D-03 DXMaxT set to 1.63D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00140 0.00589 0.01184 0.01598 0.02039 Eigenvalues --- 0.02099 0.02205 0.02663 0.02813 0.02951 Eigenvalues --- 0.05020 0.05853 0.08591 0.15466 0.15829 Eigenvalues --- 0.16004 0.16034 0.17564 0.18992 0.19723 Eigenvalues --- 0.21584 0.22150 0.23189 0.24659 0.25458 Eigenvalues --- 0.26469 0.29486 0.31532 0.33102 0.33224 Eigenvalues --- 0.33287 0.34630 0.36707 0.42676 0.49546 Eigenvalues --- 0.53481 0.55110 0.56663 0.86219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.39538576D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97962 0.08627 -0.07503 0.00956 -0.00041 Iteration 1 RMS(Cart)= 0.00035421 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76539 0.00000 0.00000 0.00006 0.00006 2.76545 R2 2.76043 0.00001 0.00001 0.00001 0.00001 2.76044 R3 2.92507 0.00000 0.00001 0.00001 0.00002 2.92508 R4 2.11262 0.00001 -0.00001 0.00004 0.00003 2.11266 R5 2.57512 0.00001 -0.00001 0.00007 0.00006 2.57518 R6 2.04683 0.00000 0.00000 0.00001 0.00001 2.04683 R7 2.66882 -0.00007 0.00000 -0.00019 -0.00019 2.66863 R8 3.53098 0.00000 0.00001 0.00004 0.00005 3.53103 R9 2.65220 -0.00001 0.00001 -0.00002 -0.00001 2.65219 R10 2.04955 0.00000 0.00000 0.00001 0.00001 2.04955 R11 2.57355 0.00002 -0.00002 0.00001 0.00000 2.57355 R12 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R13 2.04651 -0.00001 0.00001 -0.00002 -0.00001 2.04650 R14 2.25889 0.00000 0.00002 -0.00005 -0.00004 2.25886 R15 2.25973 0.00003 -0.00003 0.00007 0.00004 2.25977 A1 2.07235 0.00000 0.00000 -0.00003 -0.00003 2.07232 A2 1.99086 -0.00004 -0.00004 -0.00025 -0.00029 1.99057 A3 1.79896 0.00002 0.00001 0.00011 0.00012 1.79908 A4 1.99287 0.00004 -0.00003 0.00019 0.00016 1.99303 A5 1.78724 -0.00001 0.00012 0.00008 0.00020 1.78744 A6 1.76311 0.00000 -0.00001 -0.00007 -0.00008 1.76303 A7 2.08372 -0.00001 0.00001 -0.00004 -0.00003 2.08369 A8 2.06052 0.00002 -0.00002 0.00009 0.00007 2.06059 A9 2.13780 -0.00001 0.00000 -0.00005 -0.00005 2.13775 A10 2.07600 0.00002 0.00000 0.00007 0.00007 2.07607 A11 2.12090 -0.00004 0.00001 -0.00013 -0.00012 2.12077 A12 2.08501 0.00001 0.00000 0.00007 0.00008 2.08509 A13 2.15069 0.00000 0.00000 -0.00004 -0.00003 2.15066 A14 2.05771 0.00000 0.00000 0.00002 0.00002 2.05773 A15 2.07428 0.00000 0.00000 0.00002 0.00002 2.07431 A16 2.08502 0.00001 0.00000 0.00006 0.00006 2.08508 A17 2.08707 0.00001 -0.00001 0.00003 0.00002 2.08709 A18 2.11007 -0.00001 0.00002 -0.00008 -0.00007 2.11000 A19 2.07985 -0.00002 0.00001 -0.00005 -0.00004 2.07981 A20 2.05739 0.00002 0.00000 0.00011 0.00010 2.05750 A21 2.14467 0.00000 -0.00001 -0.00005 -0.00006 2.14461 A22 2.01653 -0.00002 0.00001 -0.00010 -0.00009 2.01644 A23 2.01261 0.00003 -0.00004 0.00016 0.00012 2.01273 A24 2.25345 -0.00001 0.00004 -0.00006 -0.00002 2.25343 D1 -0.20541 0.00000 0.00013 -0.00007 0.00007 -0.20534 D2 2.98623 0.00000 0.00009 0.00008 0.00016 2.98639 D3 -2.63427 -0.00001 0.00025 -0.00003 0.00023 -2.63405 D4 0.55736 -0.00001 0.00021 0.00012 0.00033 0.55768 D5 1.75385 0.00000 0.00028 0.00009 0.00037 1.75423 D6 -1.33770 0.00000 0.00023 0.00024 0.00047 -1.33723 D7 0.20540 0.00001 -0.00009 0.00026 0.00017 0.20557 D8 -2.98883 0.00001 -0.00005 0.00027 0.00021 -2.98861 D9 2.63349 -0.00001 -0.00021 0.00004 -0.00017 2.63332 D10 -0.56074 -0.00001 -0.00018 0.00006 -0.00013 -0.56086 D11 -1.76027 -0.00001 -0.00018 0.00008 -0.00010 -1.76037 D12 1.32869 -0.00001 -0.00015 0.00009 -0.00005 1.32863 D13 -0.33185 0.00001 0.00001 -0.00079 -0.00079 -0.33264 D14 2.84325 -0.00001 -0.00004 -0.00100 -0.00104 2.84220 D15 -2.79380 0.00001 0.00011 -0.00067 -0.00056 -2.79436 D16 0.38130 -0.00001 0.00006 -0.00088 -0.00082 0.38048 D17 1.58517 0.00001 0.00000 -0.00080 -0.00080 1.58436 D18 -1.52292 -0.00001 -0.00006 -0.00100 -0.00106 -1.52398 D19 0.10864 0.00000 -0.00011 -0.00014 -0.00025 0.10839 D20 -3.08746 0.00001 0.00005 0.00015 0.00020 -3.08726 D21 -3.08530 -0.00001 -0.00007 -0.00028 -0.00035 -3.08565 D22 0.00179 0.00000 0.00010 0.00000 0.00010 0.00189 D23 -0.01020 0.00000 0.00005 0.00017 0.00022 -0.00998 D24 3.09683 0.00001 0.00015 0.00035 0.00050 3.09734 D25 -3.09843 0.00000 -0.00011 -0.00010 -0.00021 -3.09864 D26 0.00860 0.00000 -0.00001 0.00008 0.00007 0.00867 D27 0.01072 0.00000 -0.00001 0.00002 0.00001 0.01073 D28 3.10426 0.00001 0.00001 0.00015 0.00016 3.10442 D29 -3.09600 0.00000 -0.00011 -0.00016 -0.00027 -3.09627 D30 -0.00246 0.00000 -0.00009 -0.00003 -0.00012 -0.00258 D31 -0.10955 -0.00001 0.00003 -0.00023 -0.00021 -0.10976 D32 3.08745 -0.00001 -0.00001 -0.00025 -0.00026 3.08719 D33 3.08075 -0.00001 0.00001 -0.00037 -0.00036 3.08038 D34 -0.00545 -0.00001 -0.00003 -0.00039 -0.00041 -0.00586 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-4.945359D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4634 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4608 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5479 -DE/DX = 0.0 ! ! R4 R(1,15) 1.118 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3627 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0831 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4123 -DE/DX = -0.0001 ! ! R8 R(3,10) 1.8685 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4035 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0846 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3619 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0806 -DE/DX = 0.0 ! ! R13 R(6,7) 1.083 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1954 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1958 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.7369 -DE/DX = 0.0 ! ! A2 A(2,1,12) 114.0678 -DE/DX = 0.0 ! ! A3 A(2,1,15) 103.0728 -DE/DX = 0.0 ! ! A4 A(6,1,12) 114.183 -DE/DX = 0.0 ! ! A5 A(6,1,15) 102.4014 -DE/DX = 0.0 ! ! A6 A(12,1,15) 101.0186 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3883 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.0592 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.4871 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9463 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.5183 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4624 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.2255 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.898 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8476 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.463 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.5805 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.8981 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.1665 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.8799 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.8806 -DE/DX = 0.0 ! ! A22 A(1,12,13) 115.5385 -DE/DX = 0.0 ! ! A23 A(1,12,14) 115.3143 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.1134 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -11.7689 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 171.0981 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -150.9328 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 31.9342 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 100.4883 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -76.6447 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 11.7685 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -171.2472 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) 150.8878 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) -32.1279 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) -100.8562 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) 76.1282 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -19.0138 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) 162.9061 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -160.0729 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 21.847 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 90.8233 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -87.2568 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 6.2246 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -176.8982 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) -176.7748 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) 0.1024 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.5846 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 177.4353 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -177.5271 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.4928 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.6141 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 177.861 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -177.3879 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -0.1411 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -6.2766 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 176.8976 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) 176.5137 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -0.312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224980 0.150374 0.156550 2 6 0 0.242600 0.318032 1.610187 3 6 0 1.313343 -0.132756 2.322394 4 6 0 2.436881 -0.630241 1.626191 5 6 0 2.506329 -0.697048 0.226020 6 6 0 1.455288 -0.254930 -0.518639 7 1 0 1.468876 -0.235207 -1.601343 8 1 0 3.409173 -1.056367 -0.246766 9 1 0 3.296107 -0.945066 2.208354 10 35 0 1.360553 -0.027006 4.187314 11 1 0 -0.626995 0.757959 2.082890 12 7 0 -0.582103 1.236891 -0.594466 13 8 0 -1.364575 1.849200 0.070130 14 8 0 -0.359716 1.320421 -1.766429 15 1 0 -0.432906 -0.742020 0.012887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463380 0.000000 3 C 2.440405 1.362695 0.000000 4 C 2.767979 2.390470 1.412278 0.000000 5 C 2.434646 2.840911 2.477180 1.403482 0.000000 6 C 1.460757 2.516108 2.847199 2.388447 1.361864 7 H 2.187724 3.481917 3.928154 3.392648 2.151479 8 H 3.428991 3.919750 3.441823 2.152882 1.080632 9 H 3.852494 3.358144 2.145742 1.084573 2.148234 10 Br 4.191426 2.830275 1.868513 2.842838 4.177752 11 H 2.192215 1.083134 2.148405 3.394556 3.922082 12 N 1.547878 2.526842 3.738545 4.187095 3.735202 13 O 2.328125 2.701715 4.021453 4.797918 4.635901 14 O 2.325667 3.573388 4.650733 4.809980 4.031656 15 H 1.117953 2.032580 2.958784 3.294073 2.947296 6 7 8 9 10 6 C 0.000000 7 H 1.082968 0.000000 8 H 2.129292 2.504783 0.000000 9 H 3.361755 4.284444 2.460241 0.000000 10 Br 4.712422 5.793413 4.991743 2.916417 0.000000 11 H 3.482787 4.353461 5.000973 4.278640 2.999186 12 N 2.526310 2.717975 4.616299 5.259016 5.313828 13 O 3.567302 3.894485 5.597448 5.839682 5.281825 14 O 2.707942 2.406445 4.707762 5.856311 6.342077 15 H 2.021152 2.545461 3.863652 4.332071 4.599302 11 12 13 14 15 11 H 0.000000 12 N 2.720226 0.000000 13 O 2.405418 1.195354 0.000000 14 O 3.899367 1.195797 2.159236 0.000000 15 H 2.563692 2.075385 2.754215 2.724882 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574516 0.108230 0.417867 2 6 0 0.257628 -0.511954 0.267345 3 6 0 -0.835204 0.278185 0.071544 4 6 0 -0.650872 1.666090 -0.113574 5 6 0 0.609255 2.283742 -0.094894 6 6 0 1.724067 1.525580 0.097612 7 1 0 2.725818 1.936350 0.073458 8 1 0 0.685402 3.346069 -0.277728 9 1 0 -1.528130 2.272753 -0.310242 10 35 0 -2.554797 -0.443830 -0.042624 11 1 0 0.187347 -1.588444 0.364341 12 7 0 2.748467 -0.778048 -0.064087 13 8 0 2.507848 -1.945062 -0.159235 14 8 0 3.779143 -0.202346 -0.254363 15 1 0 1.735926 0.093693 1.524010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0780745 0.4805765 0.3949795 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.55490 -63.54249 -57.36322 -57.36052 -57.36036 Alpha occ. eigenvalues -- -19.84911 -19.84876 -15.19111 -10.83048 -10.82144 Alpha occ. eigenvalues -- -10.81962 -10.81163 -10.80935 -10.77742 -9.20681 Alpha occ. eigenvalues -- -7.03075 -7.02046 -7.01996 -3.06465 -3.06097 Alpha occ. eigenvalues -- -3.06047 -3.05102 -3.05102 -1.56657 -1.38566 Alpha occ. eigenvalues -- -1.22315 -1.13334 -1.10877 -1.03092 -0.99537 Alpha occ. eigenvalues -- -0.91843 -0.89293 -0.84352 -0.83340 -0.80261 Alpha occ. eigenvalues -- -0.79178 -0.76386 -0.75476 -0.72202 -0.70087 Alpha occ. eigenvalues -- -0.66517 -0.63820 -0.62624 -0.58121 -0.57045 Alpha occ. eigenvalues -- -0.56518 -0.56027 -0.52442 -0.50106 Alpha virt. eigenvalues -- -0.31477 -0.20080 -0.18954 -0.13936 -0.11220 Alpha virt. eigenvalues -- -0.08416 -0.06797 -0.04794 -0.03989 -0.01683 Alpha virt. eigenvalues -- -0.00952 0.01923 0.05689 0.06111 0.08337 Alpha virt. eigenvalues -- 0.08845 0.10120 0.11995 0.12352 0.12901 Alpha virt. eigenvalues -- 0.14497 0.14936 0.16222 0.17073 0.17294 Alpha virt. eigenvalues -- 0.17850 0.18445 0.18753 0.20572 0.22693 Alpha virt. eigenvalues -- 0.23411 0.24281 0.25278 0.25896 0.26837 Alpha virt. eigenvalues -- 0.28523 0.29399 0.30086 0.30679 0.32043 Alpha virt. eigenvalues -- 0.32832 0.32987 0.35347 0.36197 0.36510 Alpha virt. eigenvalues -- 0.37423 0.42063 0.43223 0.43816 0.44404 Alpha virt. eigenvalues -- 0.45331 0.45509 0.47560 0.48647 0.52146 Alpha virt. eigenvalues -- 0.53270 0.54161 0.55280 0.55637 0.57238 Alpha virt. eigenvalues -- 0.57344 0.59985 0.62460 0.62952 0.64416 Alpha virt. eigenvalues -- 0.66297 0.67300 0.68744 0.71333 0.71936 Alpha virt. eigenvalues -- 0.73055 0.74198 0.76780 0.78212 0.79639 Alpha virt. eigenvalues -- 0.81787 0.83508 0.85743 0.86817 0.87078 Alpha virt. eigenvalues -- 0.88981 0.91551 0.93066 0.94744 0.95839 Alpha virt. eigenvalues -- 0.97431 0.99891 1.01963 1.03056 1.04948 Alpha virt. eigenvalues -- 1.06529 1.07488 1.07797 1.09763 1.12130 Alpha virt. eigenvalues -- 1.13999 1.16231 1.17823 1.18668 1.20243 Alpha virt. eigenvalues -- 1.23197 1.26603 1.28733 1.30437 1.31054 Alpha virt. eigenvalues -- 1.31704 1.32835 1.34086 1.35413 1.36783 Alpha virt. eigenvalues -- 1.37868 1.39022 1.40182 1.42461 1.43192 Alpha virt. eigenvalues -- 1.45750 1.49028 1.50039 1.53805 1.54867 Alpha virt. eigenvalues -- 1.56552 1.59904 1.60857 1.62768 1.65510 Alpha virt. eigenvalues -- 1.65930 1.66579 1.68877 1.70285 1.71497 Alpha virt. eigenvalues -- 1.77002 1.78269 1.81212 1.81958 1.85403 Alpha virt. eigenvalues -- 1.86449 1.91488 1.91981 1.94563 1.96782 Alpha virt. eigenvalues -- 2.00099 2.02069 2.06763 2.06890 2.08047 Alpha virt. eigenvalues -- 2.09075 2.10963 2.12688 2.15321 2.16013 Alpha virt. eigenvalues -- 2.18979 2.20223 2.22045 2.23109 2.25378 Alpha virt. eigenvalues -- 2.28746 2.30749 2.34263 2.34643 2.38860 Alpha virt. eigenvalues -- 2.40303 2.42893 2.45625 2.47444 2.47723 Alpha virt. eigenvalues -- 2.50623 2.51985 2.53709 2.55997 2.57479 Alpha virt. eigenvalues -- 2.59373 2.60450 2.61510 2.62429 2.64302 Alpha virt. eigenvalues -- 2.68370 2.69466 2.71866 2.73702 2.75399 Alpha virt. eigenvalues -- 2.75827 2.76757 2.79542 2.80431 2.82268 Alpha virt. eigenvalues -- 2.83294 2.85015 2.85333 2.87856 2.88678 Alpha virt. eigenvalues -- 2.89664 2.91963 2.93109 2.94417 2.96335 Alpha virt. eigenvalues -- 2.97795 3.00747 3.01780 3.04751 3.06313 Alpha virt. eigenvalues -- 3.07739 3.09224 3.10661 3.11702 3.12980 Alpha virt. eigenvalues -- 3.15522 3.15861 3.18245 3.20724 3.24149 Alpha virt. eigenvalues -- 3.26744 3.31402 3.32098 3.34213 3.38435 Alpha virt. eigenvalues -- 3.38554 3.40944 3.42535 3.42838 3.45279 Alpha virt. eigenvalues -- 3.49370 3.50087 3.53003 3.54042 3.54860 Alpha virt. eigenvalues -- 3.56525 3.58359 3.59527 3.61553 3.62892 Alpha virt. eigenvalues -- 3.65518 3.66646 3.67511 3.71376 3.75591 Alpha virt. eigenvalues -- 3.75899 3.78024 3.81485 3.83541 3.83986 Alpha virt. eigenvalues -- 3.85156 3.88227 3.88784 3.90996 3.92125 Alpha virt. eigenvalues -- 3.93030 3.94526 3.95842 3.97905 4.00177 Alpha virt. eigenvalues -- 4.01347 4.04497 4.06365 4.07597 4.08538 Alpha virt. eigenvalues -- 4.09329 4.11487 4.14239 4.14937 4.16578 Alpha virt. eigenvalues -- 4.20452 4.21650 4.25333 4.31003 4.33231 Alpha virt. eigenvalues -- 4.36180 4.37111 4.40866 4.43616 4.44987 Alpha virt. eigenvalues -- 4.49497 4.50000 4.53280 4.54394 4.56405 Alpha virt. eigenvalues -- 4.61081 4.62764 4.64279 4.67341 4.69505 Alpha virt. eigenvalues -- 4.73515 4.79762 4.79968 4.84746 4.86892 Alpha virt. eigenvalues -- 4.90796 4.92821 4.95329 4.98550 4.99391 Alpha virt. eigenvalues -- 5.00736 5.01195 5.03613 5.05894 5.12781 Alpha virt. eigenvalues -- 5.13972 5.21219 5.25216 5.31990 5.38032 Alpha virt. eigenvalues -- 5.39156 5.44538 5.46178 5.51520 5.56516 Alpha virt. eigenvalues -- 5.59687 5.66252 5.80918 5.91245 6.06966 Alpha virt. eigenvalues -- 6.11983 6.17531 6.20826 6.22619 6.23863 Alpha virt. eigenvalues -- 6.36173 6.40546 6.47367 6.65793 6.70757 Alpha virt. eigenvalues -- 6.76062 6.89916 6.92423 7.07326 7.43466 Alpha virt. eigenvalues -- 8.47494 9.27112 11.27449 12.10734 12.42308 Alpha virt. eigenvalues -- 12.75384 13.04430 13.98097 14.63885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.285252 0.200761 -0.008267 -0.016572 -0.050775 0.268235 2 C 0.200761 5.408205 0.296028 -0.062369 0.003428 -0.129177 3 C -0.008267 0.296028 5.161126 0.354242 -0.040962 -0.010020 4 C -0.016572 -0.062369 0.354242 4.969506 0.392328 -0.028149 5 C -0.050775 0.003428 -0.040962 0.392328 4.948571 0.439094 6 C 0.268235 -0.129177 -0.010020 -0.028149 0.439094 5.130436 7 H -0.015738 0.006043 -0.001558 0.004144 -0.029125 0.398212 8 H 0.005532 -0.000957 0.004612 -0.037914 0.431242 -0.038889 9 H -0.001363 0.007847 -0.043084 0.420926 -0.032787 0.005056 10 Br 0.005360 -0.082631 0.386753 -0.078380 0.006967 -0.000690 11 H -0.008892 0.382785 -0.030594 0.005832 -0.001757 0.005383 12 N 0.265547 -0.031381 0.001523 -0.000859 0.002871 -0.028141 13 O -0.089104 0.018308 0.003668 0.000284 -0.000290 0.005879 14 O -0.085312 0.006997 -0.000077 0.000128 0.002663 0.015349 15 H 0.319149 0.000302 -0.009460 0.001550 -0.009258 -0.000449 7 8 9 10 11 12 1 C -0.015738 0.005532 -0.001363 0.005360 -0.008892 0.265547 2 C 0.006043 -0.000957 0.007847 -0.082631 0.382785 -0.031381 3 C -0.001558 0.004612 -0.043084 0.386753 -0.030594 0.001523 4 C 0.004144 -0.037914 0.420926 -0.078380 0.005832 -0.000859 5 C -0.029125 0.431242 -0.032787 0.006967 -0.001757 0.002871 6 C 0.398212 -0.038889 0.005056 -0.000690 0.005383 -0.028141 7 H 0.420704 -0.004453 -0.000048 0.000020 -0.000065 -0.005793 8 H -0.004453 0.470849 -0.004946 -0.000059 0.000011 -0.000066 9 H -0.000048 -0.004946 0.449447 -0.000333 0.000006 0.000013 10 Br 0.000020 -0.000059 -0.000333 34.665187 -0.001750 -0.000089 11 H -0.000065 0.000011 0.000006 -0.001750 0.409192 -0.005784 12 N -0.005793 -0.000066 0.000013 -0.000089 -0.005784 5.451882 13 O 0.000456 0.000003 0.000000 0.000014 0.009532 0.486822 14 O 0.009713 0.000003 0.000000 0.000003 0.000448 0.483914 15 H -0.000531 -0.000241 0.000076 0.000081 -0.000695 -0.011226 13 14 15 1 C -0.089104 -0.085312 0.319149 2 C 0.018308 0.006997 0.000302 3 C 0.003668 -0.000077 -0.009460 4 C 0.000284 0.000128 0.001550 5 C -0.000290 0.002663 -0.009258 6 C 0.005879 0.015349 -0.000449 7 H 0.000456 0.009713 -0.000531 8 H 0.000003 0.000003 -0.000241 9 H 0.000000 0.000000 0.000076 10 Br 0.000014 0.000003 0.000081 11 H 0.009532 0.000448 -0.000695 12 N 0.486822 0.483914 -0.011226 13 O 7.871543 -0.102012 -0.004018 14 O -0.102012 7.875694 -0.004391 15 H -0.004018 -0.004391 0.453080 Mulliken charges: 1 1 C -0.073814 2 C -0.024190 3 C -0.063929 4 C 0.075303 5 C -0.062210 6 C -0.032129 7 H 0.218019 8 H 0.175271 9 H 0.199190 10 Br 0.099547 11 H 0.236348 12 N 0.390766 13 O -0.201083 14 O -0.203120 15 H 0.266031 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.192217 2 C 0.212158 3 C -0.063929 4 C 0.274493 5 C 0.113061 6 C 0.185890 10 Br 0.099547 12 N 0.390766 13 O -0.201083 14 O -0.203120 Electronic spatial extent (au): = 2395.8662 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7586 Y= 5.4264 Z= 1.5552 Tot= 5.6956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4561 YY= -51.6603 ZZ= -64.4802 XY= 5.6517 XZ= 4.5612 YZ= -2.0353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4094 YY= 6.2053 ZZ= -6.6147 XY= 5.6517 XZ= 4.5612 YZ= -2.0353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -86.8523 YYY= 23.5969 ZZZ= 1.3245 XYY= -18.7744 XXY= 7.9194 XXZ= 7.1357 XZZ= -10.5073 YZZ= -8.9134 YYZ= -3.7636 XYZ= -0.6241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.5862 YYYY= -506.1829 ZZZZ= -81.0199 XXXY= 79.3314 XXXZ= 32.3238 YYYX= 47.6383 YYYZ= -15.6489 ZZZX= 6.9482 ZZZY= 1.5818 XXYY= -392.3482 XXZZ= -320.3137 YYZZ= -121.3702 XXYZ= -3.8608 YYXZ= 3.2207 ZZXY= 1.0683 N-N= 7.281460123967D+02 E-N=-8.609525337738D+03 KE= 3.005239575998D+03 B after Tr= -0.003152 0.285997 0.120750 Rot= 0.997931 0.031826 -0.017762 0.052970 Ang= 7.37 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 Br,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 N,1,B11,2,A10,3,D9,0 O,12,B12,1,A11,2,D10,0 O,12,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.46337976 B2=1.36269529 B3=1.41227768 B4=1.40348245 B5=1.3618636 B6=1.08296827 B7=1.080632 B8=1.08457307 B9=1.86851302 B10=1.08313369 B11=1.54787837 B12=1.19535438 B13=1.19579748 B14=1.1179528 A1=119.38834613 A2=118.94632169 A3=123.22545281 A4=119.46303253 A5=122.88061629 A6=119.58050627 A7=117.8980466 A8=121.51833611 A9=118.0591846 A10=114.06781315 A11=115.53854434 A12=115.31427772 A13=103.07278077 D1=6.22464987 D2=-0.58456953 D3=0.61414559 D4=176.89760907 D5=177.86096996 D6=177.4353139 D7=-176.8981799 D8=171.09810506 D9=-150.93277611 D10=-19.01379991 D11=162.90608829 D12=100.48832123 1\1\GINC-COMPUTE-0-15\FOpt\RM062X\CC-pVTZ\C6H5Br1N1O2(1+)\ZDANOVSKAIA\ 25-May-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. m-nitro bromobenzene arenium [C6H5O2NBr(+1)]\\1,1\C,0.3084908858,0.1578091077 ,0.1088667671\C,0.3261106699,0.3254674537,1.5625037729\C,1.3968536,-0. 1253205058,2.2747103754\C,2.5203920342,-0.6228054007,1.5785075309\C,2. 5898401444,-0.6896122447,0.1783372618\C,1.5387993499,-0.2474949499,-0. 566322398\H,1.5523867119,-0.2277718268,-1.6490257993\H,3.4926845186,-1 .0489318985,-0.2944491005\H,3.3796182904,-0.9376303176,2.1606709631\Br ,1.4440638503,-0.0195700897,4.1396310021\H,-0.5434838023,0.7653941621, 2.0352072166\N,-0.4985922586,1.2443261983,-0.6421491167\O,-1.281063975 1,1.8566353751,0.0224466804\O,-0.2762048919,1.3278560094,-1.8141125287 \H,-0.3493950597,-0.7345840982,-0.0347957602\\Version=EM64L-G09RevD.01 \State=1-A\HF=-3010.6203691\RMSD=7.959e-09\RMSF=2.818e-05\Dipole=1.241 1856,-1.5180676,-1.084516\Quadrupole=1.7576721,-5.6241963,3.8665241,-1 .5751352,-2.4189273,4.5889402\PG=C01 [X(C6H5Br1N1O2)]\\@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 10 hours 1 minutes 55.5 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 16:10:45 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-5066/567398/Gau-15609.chk" ----------------------------------------------- 5. m-nitro bromobenzene arenium [C6H5O2NBr(+1)] ----------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2249798389,0.1503736813,0.1565499516 C,0,0.242599623,0.3180320272,1.6101869573 C,0,1.3133425531,-0.1327559322,2.3223935598 C,0,2.4368809873,-0.6302408272,1.6261907153 C,0,2.5063290975,-0.6970476712,0.2260204462 C,0,1.455288303,-0.2549303764,-0.5186392136 H,0,1.468875665,-0.2352072533,-1.6013426149 H,0,3.4091734717,-1.0563673249,-0.2467659161 H,0,3.2961072435,-0.9450657441,2.2083541475 Br,0,1.3605528034,-0.0270055161,4.1873141865 H,0,-0.6269948492,0.7579587357,2.082890401 N,0,-0.5821033055,1.2368907718,-0.5944659323 O,0,-1.364575022,1.8491999487,0.0701298648 O,0,-0.3597159388,1.320420583,-1.7664293443 H,0,-0.4329061066,-0.7420195246,0.0128874242 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4634 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4608 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5479 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.118 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3627 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0831 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.8685 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4035 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3619 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0806 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.083 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1954 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.1958 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7369 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 114.0678 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 103.0728 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 114.183 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 102.4014 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 101.0186 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.3883 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 118.0592 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 122.4871 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.9463 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.5183 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.4624 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.2255 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.898 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.8476 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.463 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.5805 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.8981 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.1665 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.8799 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.8806 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 115.5385 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 115.3143 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 129.1134 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -11.7689 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 171.0981 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -150.9328 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 31.9342 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 100.4883 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -76.6447 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 11.7685 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -171.2472 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) 150.8878 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) -32.1279 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) -100.8562 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) 76.1282 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) -19.0138 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) 162.9061 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,13) -160.0729 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,14) 21.847 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) 90.8233 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) -87.2568 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 6.2246 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -176.8982 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) -176.7748 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) 0.1024 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.5846 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 177.4353 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -177.5271 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) 0.4928 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.6141 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 177.861 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -177.3879 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) -0.1411 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -6.2766 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 176.8976 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) 176.5137 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) -0.312 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 0.224980 0.150374 0.156550 2 6 0 0.242600 0.318032 1.610187 3 6 0 1.313343 -0.132756 2.322394 4 6 0 2.436881 -0.630241 1.626191 5 6 0 2.506329 -0.697048 0.226020 6 6 0 1.455288 -0.254930 -0.518639 7 1 0 1.468876 -0.235207 -1.601343 8 1 0 3.409173 -1.056367 -0.246766 9 1 0 3.296107 -0.945066 2.208354 10 35 0 1.360553 -0.027006 4.187314 11 1 0 -0.626995 0.757959 2.082890 12 7 0 -0.582103 1.236891 -0.594466 13 8 0 -1.364575 1.849200 0.070130 14 8 0 -0.359716 1.320421 -1.766429 15 1 0 -0.432906 -0.742020 0.012887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463380 0.000000 3 C 2.440405 1.362695 0.000000 4 C 2.767979 2.390470 1.412278 0.000000 5 C 2.434646 2.840911 2.477180 1.403482 0.000000 6 C 1.460757 2.516108 2.847199 2.388447 1.361864 7 H 2.187724 3.481917 3.928154 3.392648 2.151479 8 H 3.428991 3.919750 3.441823 2.152882 1.080632 9 H 3.852494 3.358144 2.145742 1.084573 2.148234 10 Br 4.191426 2.830275 1.868513 2.842838 4.177752 11 H 2.192215 1.083134 2.148405 3.394556 3.922082 12 N 1.547878 2.526842 3.738545 4.187095 3.735202 13 O 2.328125 2.701715 4.021453 4.797918 4.635901 14 O 2.325667 3.573388 4.650733 4.809980 4.031656 15 H 1.117953 2.032580 2.958784 3.294073 2.947296 6 7 8 9 10 6 C 0.000000 7 H 1.082968 0.000000 8 H 2.129292 2.504783 0.000000 9 H 3.361755 4.284444 2.460241 0.000000 10 Br 4.712422 5.793413 4.991743 2.916417 0.000000 11 H 3.482787 4.353461 5.000973 4.278640 2.999186 12 N 2.526310 2.717975 4.616299 5.259016 5.313828 13 O 3.567302 3.894485 5.597448 5.839682 5.281825 14 O 2.707942 2.406445 4.707762 5.856311 6.342077 15 H 2.021152 2.545461 3.863652 4.332071 4.599302 11 12 13 14 15 11 H 0.000000 12 N 2.720226 0.000000 13 O 2.405418 1.195354 0.000000 14 O 3.899367 1.195797 2.159236 0.000000 15 H 2.563692 2.075385 2.754215 2.724882 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574516 0.108230 0.417867 2 6 0 0.257628 -0.511954 0.267345 3 6 0 -0.835204 0.278185 0.071544 4 6 0 -0.650872 1.666090 -0.113574 5 6 0 0.609255 2.283742 -0.094894 6 6 0 1.724067 1.525580 0.097612 7 1 0 2.725818 1.936350 0.073458 8 1 0 0.685402 3.346069 -0.277728 9 1 0 -1.528130 2.272753 -0.310242 10 35 0 -2.554797 -0.443830 -0.042624 11 1 0 0.187347 -1.588444 0.364341 12 7 0 2.748467 -0.778048 -0.064087 13 8 0 2.507848 -1.945062 -0.159235 14 8 0 3.779143 -0.202346 -0.254363 15 1 0 1.735926 0.093693 1.524010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0780745 0.4805765 0.3949795 Standard basis: CC-pVTZ (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 383 symmetry adapted basis functions of A symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 728.1460123967 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 383 RedAO= T EigKep= 4.09D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567398/Gau-15609.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) = -3010.62036913 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 383 NBasis= 383 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 383 NOA= 49 NOB= 49 NVA= 334 NVB= 334 **** Warning!!: The largest alpha MO coefficient is 0.20982844D+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 16 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. 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=111111111111111 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 47 vectors produced by pass 0 Test12= 3.41D-14 2.08D-09 XBig12= 1.02D+02 4.63D+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. 45 vectors produced by pass 1 Test12= 3.41D-14 2.08D-09 XBig12= 1.67D+01 1.16D+00. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 2 Test12= 3.41D-14 2.08D-09 XBig12= 4.70D-01 1.29D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 3 Test12= 3.41D-14 2.08D-09 XBig12= 7.19D-03 1.40D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 4 Test12= 3.41D-14 2.08D-09 XBig12= 7.48D-05 1.21D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 5 Test12= 3.41D-14 2.08D-09 XBig12= 7.28D-07 1.04D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 6 Test12= 3.41D-14 2.08D-09 XBig12= 4.76D-09 6.57D-06. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 17 vectors produced by pass 7 Test12= 3.41D-14 2.08D-09 XBig12= 2.01D-11 4.08D-07. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 3.41D-14 2.08D-09 XBig12= 8.65D-14 2.38D-08. 1 vectors produced by pass 9 Test12= 3.41D-14 2.08D-09 XBig12= 8.97D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 338 with 48 vectors. Isotropic polarizability for W= 0.000000 97.80 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.55490 -63.54249 -57.36322 -57.36052 -57.36036 Alpha occ. eigenvalues -- -19.84911 -19.84876 -15.19111 -10.83048 -10.82144 Alpha occ. eigenvalues -- -10.81962 -10.81163 -10.80935 -10.77742 -9.20681 Alpha occ. eigenvalues -- -7.03075 -7.02046 -7.01996 -3.06465 -3.06097 Alpha occ. eigenvalues -- -3.06047 -3.05102 -3.05102 -1.56657 -1.38566 Alpha occ. eigenvalues -- -1.22315 -1.13334 -1.10877 -1.03092 -0.99537 Alpha occ. eigenvalues -- -0.91843 -0.89293 -0.84352 -0.83340 -0.80261 Alpha occ. eigenvalues -- -0.79178 -0.76386 -0.75476 -0.72202 -0.70087 Alpha occ. eigenvalues -- -0.66517 -0.63820 -0.62624 -0.58121 -0.57045 Alpha occ. eigenvalues -- -0.56518 -0.56027 -0.52442 -0.50106 Alpha virt. eigenvalues -- -0.31477 -0.20080 -0.18954 -0.13936 -0.11220 Alpha virt. eigenvalues -- -0.08416 -0.06797 -0.04794 -0.03989 -0.01683 Alpha virt. eigenvalues -- -0.00952 0.01923 0.05689 0.06111 0.08337 Alpha virt. eigenvalues -- 0.08845 0.10120 0.11995 0.12352 0.12901 Alpha virt. eigenvalues -- 0.14497 0.14936 0.16222 0.17073 0.17294 Alpha virt. eigenvalues -- 0.17850 0.18445 0.18753 0.20572 0.22693 Alpha virt. eigenvalues -- 0.23411 0.24281 0.25278 0.25896 0.26837 Alpha virt. eigenvalues -- 0.28523 0.29399 0.30086 0.30679 0.32043 Alpha virt. eigenvalues -- 0.32832 0.32987 0.35347 0.36197 0.36510 Alpha virt. eigenvalues -- 0.37423 0.42063 0.43223 0.43816 0.44404 Alpha virt. eigenvalues -- 0.45331 0.45509 0.47560 0.48647 0.52146 Alpha virt. eigenvalues -- 0.53270 0.54161 0.55280 0.55637 0.57238 Alpha virt. eigenvalues -- 0.57344 0.59985 0.62460 0.62952 0.64416 Alpha virt. eigenvalues -- 0.66297 0.67300 0.68744 0.71333 0.71936 Alpha virt. eigenvalues -- 0.73055 0.74198 0.76780 0.78212 0.79639 Alpha virt. eigenvalues -- 0.81787 0.83508 0.85743 0.86817 0.87078 Alpha virt. eigenvalues -- 0.88981 0.91551 0.93066 0.94744 0.95839 Alpha virt. eigenvalues -- 0.97431 0.99891 1.01963 1.03056 1.04948 Alpha virt. eigenvalues -- 1.06529 1.07488 1.07797 1.09763 1.12130 Alpha virt. eigenvalues -- 1.13999 1.16231 1.17823 1.18668 1.20243 Alpha virt. eigenvalues -- 1.23197 1.26603 1.28733 1.30437 1.31054 Alpha virt. eigenvalues -- 1.31704 1.32835 1.34086 1.35413 1.36783 Alpha virt. eigenvalues -- 1.37868 1.39022 1.40182 1.42461 1.43192 Alpha virt. eigenvalues -- 1.45750 1.49028 1.50039 1.53805 1.54867 Alpha virt. eigenvalues -- 1.56552 1.59904 1.60857 1.62768 1.65510 Alpha virt. eigenvalues -- 1.65930 1.66579 1.68877 1.70285 1.71497 Alpha virt. eigenvalues -- 1.77002 1.78269 1.81212 1.81958 1.85403 Alpha virt. eigenvalues -- 1.86449 1.91488 1.91981 1.94563 1.96782 Alpha virt. eigenvalues -- 2.00099 2.02069 2.06763 2.06890 2.08047 Alpha virt. eigenvalues -- 2.09075 2.10963 2.12688 2.15321 2.16013 Alpha virt. eigenvalues -- 2.18979 2.20223 2.22045 2.23109 2.25378 Alpha virt. eigenvalues -- 2.28746 2.30749 2.34263 2.34643 2.38860 Alpha virt. eigenvalues -- 2.40303 2.42893 2.45625 2.47444 2.47723 Alpha virt. eigenvalues -- 2.50623 2.51985 2.53709 2.55997 2.57479 Alpha virt. eigenvalues -- 2.59373 2.60450 2.61510 2.62429 2.64302 Alpha virt. eigenvalues -- 2.68370 2.69466 2.71866 2.73702 2.75398 Alpha virt. eigenvalues -- 2.75827 2.76757 2.79542 2.80431 2.82268 Alpha virt. eigenvalues -- 2.83294 2.85014 2.85333 2.87856 2.88678 Alpha virt. eigenvalues -- 2.89664 2.91963 2.93109 2.94417 2.96335 Alpha virt. eigenvalues -- 2.97795 3.00747 3.01780 3.04751 3.06313 Alpha virt. eigenvalues -- 3.07739 3.09224 3.10661 3.11702 3.12980 Alpha virt. eigenvalues -- 3.15522 3.15861 3.18245 3.20724 3.24149 Alpha virt. eigenvalues -- 3.26744 3.31402 3.32098 3.34213 3.38435 Alpha virt. eigenvalues -- 3.38554 3.40944 3.42535 3.42838 3.45279 Alpha virt. eigenvalues -- 3.49370 3.50087 3.53003 3.54042 3.54860 Alpha virt. eigenvalues -- 3.56525 3.58359 3.59527 3.61553 3.62892 Alpha virt. eigenvalues -- 3.65518 3.66646 3.67511 3.71376 3.75591 Alpha virt. eigenvalues -- 3.75899 3.78024 3.81485 3.83541 3.83986 Alpha virt. eigenvalues -- 3.85156 3.88227 3.88783 3.90996 3.92125 Alpha virt. eigenvalues -- 3.93030 3.94526 3.95842 3.97905 4.00177 Alpha virt. eigenvalues -- 4.01347 4.04497 4.06365 4.07597 4.08538 Alpha virt. eigenvalues -- 4.09329 4.11487 4.14239 4.14937 4.16578 Alpha virt. eigenvalues -- 4.20452 4.21650 4.25333 4.31003 4.33231 Alpha virt. eigenvalues -- 4.36180 4.37111 4.40866 4.43616 4.44987 Alpha virt. eigenvalues -- 4.49497 4.50000 4.53280 4.54394 4.56405 Alpha virt. eigenvalues -- 4.61081 4.62764 4.64279 4.67341 4.69505 Alpha virt. eigenvalues -- 4.73515 4.79762 4.79968 4.84746 4.86892 Alpha virt. eigenvalues -- 4.90796 4.92821 4.95329 4.98550 4.99391 Alpha virt. eigenvalues -- 5.00736 5.01195 5.03613 5.05894 5.12781 Alpha virt. eigenvalues -- 5.13972 5.21219 5.25216 5.31990 5.38032 Alpha virt. eigenvalues -- 5.39156 5.44538 5.46178 5.51520 5.56516 Alpha virt. eigenvalues -- 5.59687 5.66252 5.80918 5.91245 6.06965 Alpha virt. eigenvalues -- 6.11983 6.17531 6.20826 6.22619 6.23863 Alpha virt. eigenvalues -- 6.36173 6.40546 6.47367 6.65793 6.70757 Alpha virt. eigenvalues -- 6.76062 6.89916 6.92423 7.07326 7.43466 Alpha virt. eigenvalues -- 8.47494 9.27112 11.27449 12.10734 12.42308 Alpha virt. eigenvalues -- 12.75384 13.04430 13.98097 14.63885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.285251 0.200761 -0.008267 -0.016572 -0.050775 0.268236 2 C 0.200761 5.408206 0.296028 -0.062369 0.003428 -0.129177 3 C -0.008267 0.296028 5.161127 0.354242 -0.040962 -0.010020 4 C -0.016572 -0.062369 0.354242 4.969508 0.392328 -0.028149 5 C -0.050775 0.003428 -0.040962 0.392328 4.948571 0.439094 6 C 0.268236 -0.129177 -0.010020 -0.028149 0.439094 5.130434 7 H -0.015738 0.006043 -0.001558 0.004144 -0.029125 0.398212 8 H 0.005532 -0.000957 0.004612 -0.037914 0.431242 -0.038889 9 H -0.001363 0.007847 -0.043084 0.420926 -0.032787 0.005056 10 Br 0.005360 -0.082631 0.386753 -0.078380 0.006967 -0.000690 11 H -0.008892 0.382785 -0.030594 0.005832 -0.001757 0.005383 12 N 0.265547 -0.031381 0.001523 -0.000859 0.002871 -0.028141 13 O -0.089104 0.018308 0.003668 0.000284 -0.000290 0.005879 14 O -0.085312 0.006997 -0.000077 0.000128 0.002663 0.015349 15 H 0.319149 0.000302 -0.009460 0.001550 -0.009258 -0.000449 7 8 9 10 11 12 1 C -0.015738 0.005532 -0.001363 0.005360 -0.008892 0.265547 2 C 0.006043 -0.000957 0.007847 -0.082631 0.382785 -0.031381 3 C -0.001558 0.004612 -0.043084 0.386753 -0.030594 0.001523 4 C 0.004144 -0.037914 0.420926 -0.078380 0.005832 -0.000859 5 C -0.029125 0.431242 -0.032787 0.006967 -0.001757 0.002871 6 C 0.398212 -0.038889 0.005056 -0.000690 0.005383 -0.028141 7 H 0.420704 -0.004453 -0.000048 0.000020 -0.000065 -0.005793 8 H -0.004453 0.470849 -0.004946 -0.000059 0.000011 -0.000066 9 H -0.000048 -0.004946 0.449446 -0.000333 0.000006 0.000013 10 Br 0.000020 -0.000059 -0.000333 34.665186 -0.001750 -0.000089 11 H -0.000065 0.000011 0.000006 -0.001750 0.409192 -0.005784 12 N -0.005793 -0.000066 0.000013 -0.000089 -0.005784 5.451882 13 O 0.000456 0.000003 0.000000 0.000014 0.009532 0.486822 14 O 0.009713 0.000003 0.000000 0.000003 0.000448 0.483914 15 H -0.000531 -0.000241 0.000076 0.000081 -0.000695 -0.011226 13 14 15 1 C -0.089104 -0.085312 0.319149 2 C 0.018308 0.006997 0.000302 3 C 0.003668 -0.000077 -0.009460 4 C 0.000284 0.000128 0.001550 5 C -0.000290 0.002663 -0.009258 6 C 0.005879 0.015349 -0.000449 7 H 0.000456 0.009713 -0.000531 8 H 0.000003 0.000003 -0.000241 9 H 0.000000 0.000000 0.000076 10 Br 0.000014 0.000003 0.000081 11 H 0.009532 0.000448 -0.000695 12 N 0.486822 0.483914 -0.011226 13 O 7.871543 -0.102012 -0.004018 14 O -0.102012 7.875695 -0.004391 15 H -0.004018 -0.004391 0.453080 Mulliken charges: 1 1 C -0.073813 2 C -0.024191 3 C -0.063930 4 C 0.075301 5 C -0.062210 6 C -0.032127 7 H 0.218019 8 H 0.175272 9 H 0.199191 10 Br 0.099548 11 H 0.236348 12 N 0.390766 13 O -0.201084 14 O -0.203120 15 H 0.266031 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.192218 2 C 0.212157 3 C -0.063930 4 C 0.274492 5 C 0.113061 6 C 0.185892 10 Br 0.099548 12 N 0.390766 13 O -0.201084 14 O -0.203120 APT charges: 1 1 C -0.238447 2 C 0.038910 3 C 0.078010 4 C 0.407655 5 C -0.294992 6 C 0.157874 7 H 0.159216 8 H 0.118455 9 H 0.131392 10 Br -0.048703 11 H 0.156733 12 N 1.426123 13 O -0.643961 14 O -0.664087 15 H 0.215821 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022626 2 C 0.195643 3 C 0.078010 4 C 0.539048 5 C -0.176537 6 C 0.317090 10 Br -0.048703 12 N 1.426123 13 O -0.643961 14 O -0.664087 Electronic spatial extent (au): = 2395.8661 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7586 Y= 5.4264 Z= 1.5552 Tot= 5.6956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4561 YY= -51.6603 ZZ= -64.4802 XY= 5.6517 XZ= 4.5612 YZ= -2.0353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4094 YY= 6.2052 ZZ= -6.6147 XY= 5.6517 XZ= 4.5612 YZ= -2.0353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -86.8524 YYY= 23.5969 ZZZ= 1.3246 XYY= -18.7744 XXY= 7.9194 XXZ= 7.1357 XZZ= -10.5073 YZZ= -8.9134 YYZ= -3.7636 XYZ= -0.6241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.5858 YYYY= -506.1828 ZZZZ= -81.0199 XXXY= 79.3316 XXXZ= 32.3238 YYYX= 47.6384 YYYZ= -15.6489 ZZZX= 6.9482 ZZZY= 1.5818 XXYY= -392.3481 XXZZ= -320.3137 YYZZ= -121.3702 XXYZ= -3.8608 YYXZ= 3.2208 ZZXY= 1.0683 N-N= 7.281460123967D+02 E-N=-8.609525346950D+03 KE= 3.005239578027D+03 Exact polarizability: 137.146 4.178 105.002 2.343 -3.578 51.266 Approx polarizability: 170.818 10.056 150.591 4.132 -6.647 75.703 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 --- -0.0131 -0.0052 0.0046 7.1691 18.2874 22.6057 Low frequencies --- 42.9387 102.4879 137.1226 Diagonal vibrational polarizability: 19.9868240 17.7860074 21.6361980 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 -- 42.8908 102.4656 137.1095 Red. masses -- 13.8568 6.7253 5.1836 Frc consts -- 0.0150 0.0416 0.0574 IR Inten -- 0.9041 3.5706 4.1530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.02 0.07 0.26 0.00 0.09 -0.15 2 6 0.01 0.01 0.01 0.00 0.09 0.38 0.00 0.10 -0.03 3 6 0.01 0.01 0.04 0.02 0.04 0.12 -0.02 0.10 0.10 4 6 0.00 0.03 0.15 0.04 0.01 -0.10 -0.06 0.13 0.28 5 6 0.00 0.03 0.20 0.04 0.02 -0.07 -0.04 0.10 0.05 6 6 0.00 0.02 0.12 0.02 0.04 0.09 0.00 0.07 -0.25 7 1 0.00 0.02 0.13 0.02 0.04 0.05 0.01 0.04 -0.46 8 1 0.00 0.04 0.28 0.05 -0.01 -0.23 -0.06 0.11 0.09 9 1 0.00 0.04 0.19 0.06 -0.02 -0.32 -0.10 0.17 0.56 10 35 0.02 0.00 -0.07 0.07 -0.04 -0.04 0.06 -0.05 -0.03 11 1 0.02 0.00 -0.04 -0.03 0.11 0.54 0.01 0.10 -0.05 12 7 -0.03 -0.02 -0.02 -0.12 0.01 -0.03 -0.05 -0.04 0.01 13 8 0.09 -0.09 0.55 -0.26 0.05 -0.16 -0.16 -0.02 0.06 14 8 -0.18 0.04 -0.64 -0.10 -0.06 -0.13 0.03 -0.16 0.08 15 1 0.01 -0.08 0.04 0.25 0.07 0.21 0.00 0.26 -0.14 4 5 6 A A A Frequencies -- 176.9144 297.1846 310.0028 Red. masses -- 5.3939 8.6243 6.4486 Frc consts -- 0.0995 0.4488 0.3651 IR Inten -- 1.0107 2.9588 0.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.05 -0.20 -0.18 0.02 0.00 -0.03 0.04 2 6 0.02 -0.08 0.27 -0.16 -0.11 -0.08 -0.11 0.17 0.01 3 6 0.00 -0.10 0.22 -0.01 0.06 0.02 -0.10 0.24 0.06 4 6 -0.02 -0.10 0.20 -0.01 0.07 0.09 0.14 0.23 0.04 5 6 -0.04 -0.09 -0.08 0.03 -0.07 -0.13 0.28 0.03 -0.07 6 6 -0.01 -0.09 -0.21 -0.09 -0.21 -0.07 0.19 -0.07 0.01 7 1 -0.01 -0.11 -0.48 -0.04 -0.35 -0.11 0.24 -0.18 0.00 8 1 -0.06 -0.11 -0.20 0.18 -0.10 -0.23 0.42 0.01 -0.17 9 1 -0.06 -0.11 0.34 -0.02 0.11 0.26 0.26 0.41 0.06 10 35 -0.06 0.06 -0.06 0.16 0.03 0.01 -0.10 -0.10 -0.01 11 1 0.03 -0.07 0.42 -0.29 -0.11 -0.16 -0.23 0.17 -0.02 12 7 0.09 0.02 -0.01 -0.19 0.00 0.05 0.03 -0.02 0.00 13 8 0.17 0.01 -0.04 0.06 -0.05 -0.03 0.14 -0.03 -0.03 14 8 0.05 0.09 -0.01 -0.32 0.26 0.07 -0.02 0.08 0.00 15 1 0.22 0.13 0.02 -0.29 -0.13 0.03 -0.03 -0.12 0.04 7 8 9 A A A Frequencies -- 351.6575 385.4958 457.0173 Red. masses -- 4.0413 4.5737 4.2397 Frc consts -- 0.2944 0.4005 0.5217 IR Inten -- 0.4696 0.9889 10.0218 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.11 0.02 0.01 -0.08 -0.01 0.00 -0.24 2 6 0.10 -0.06 -0.18 0.03 -0.07 0.06 0.02 -0.03 -0.02 3 6 0.04 -0.10 0.05 0.07 -0.11 -0.20 -0.03 0.01 0.41 4 6 0.08 -0.09 0.17 0.17 -0.08 -0.04 0.08 -0.08 -0.11 5 6 0.10 -0.08 -0.21 0.13 0.01 0.23 0.04 -0.01 0.05 6 6 0.10 0.02 0.05 0.15 -0.05 -0.17 0.06 0.03 0.03 7 1 0.09 0.04 0.18 0.19 -0.16 -0.43 0.06 0.03 0.17 8 1 0.03 -0.11 -0.41 0.07 0.05 0.45 -0.01 -0.01 0.02 9 1 0.04 -0.04 0.44 0.20 -0.05 -0.05 0.14 -0.18 -0.66 10 35 -0.03 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.02 11 1 0.23 -0.10 -0.48 0.08 -0.04 0.39 0.12 -0.07 -0.35 12 7 -0.04 0.10 0.06 -0.10 0.09 0.03 -0.06 0.03 -0.07 13 8 -0.16 0.12 0.02 -0.11 0.08 0.03 -0.03 0.01 0.05 14 8 -0.01 0.02 -0.03 -0.11 0.11 0.03 -0.04 0.04 0.06 15 1 -0.10 -0.07 0.12 0.00 0.22 -0.06 -0.06 0.02 -0.21 10 11 12 A A A Frequencies -- 512.2238 586.9797 634.9990 Red. masses -- 6.3486 2.6890 6.4817 Frc consts -- 0.9814 0.5459 1.5399 IR Inten -- 2.0673 5.9076 12.6638 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.03 0.06 0.00 0.18 -0.17 -0.01 0.09 2 6 0.18 0.09 0.00 0.05 0.06 -0.12 -0.03 -0.31 -0.01 3 6 0.07 -0.08 -0.03 -0.01 0.04 0.08 0.16 -0.04 0.07 4 6 0.02 -0.07 0.04 -0.05 0.01 -0.06 0.22 0.08 0.01 5 6 -0.02 0.09 -0.06 -0.04 -0.03 0.13 0.04 0.45 -0.03 6 6 0.09 0.25 -0.01 0.00 -0.05 -0.12 -0.18 0.09 -0.04 7 1 0.03 0.41 0.22 -0.01 -0.05 -0.56 -0.05 -0.24 -0.14 8 1 -0.22 0.11 0.00 0.01 -0.07 -0.04 0.07 0.43 -0.18 9 1 -0.04 -0.12 0.16 0.01 -0.04 -0.48 0.07 -0.17 -0.13 10 35 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 11 1 0.40 0.06 -0.15 0.07 0.02 -0.48 -0.05 -0.32 -0.15 12 7 -0.13 -0.19 0.02 0.03 -0.02 0.16 0.02 -0.01 0.06 13 8 0.16 -0.26 -0.08 0.01 -0.01 -0.07 0.05 -0.01 -0.04 14 8 -0.27 0.05 0.08 -0.02 0.00 -0.06 0.03 -0.08 -0.04 15 1 0.19 0.23 0.01 -0.10 0.13 0.20 -0.10 0.14 0.07 13 14 15 A A A Frequencies -- 693.9010 735.1610 815.0605 Red. masses -- 2.5684 4.8327 1.4339 Frc consts -- 0.7286 1.5389 0.5612 IR Inten -- 45.3348 43.5562 18.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.12 0.21 -0.17 -0.10 0.03 -0.01 -0.09 2 6 -0.06 -0.01 0.02 0.20 -0.03 0.04 0.04 0.00 -0.03 3 6 -0.06 0.00 0.03 0.23 0.09 0.03 0.03 0.01 0.00 4 6 0.01 -0.04 -0.02 -0.08 0.18 -0.06 -0.01 0.01 0.03 5 6 0.01 -0.04 -0.03 -0.04 0.03 -0.06 -0.01 0.02 0.02 6 6 0.05 0.03 -0.01 -0.13 -0.14 -0.01 0.00 0.04 0.10 7 1 0.05 0.08 0.46 -0.20 0.05 0.50 0.01 -0.03 -0.46 8 1 -0.08 0.03 0.30 0.25 0.08 0.35 0.01 -0.07 -0.50 9 1 0.01 0.03 0.21 -0.19 0.10 0.16 -0.01 -0.05 -0.11 10 35 0.01 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 11 1 -0.04 0.00 0.23 0.03 -0.02 -0.01 -0.02 0.05 0.47 12 7 0.05 -0.02 0.25 0.07 -0.05 0.09 0.04 -0.03 0.06 13 8 0.02 0.02 -0.10 -0.14 -0.02 0.00 -0.04 -0.02 -0.02 14 8 0.00 -0.03 -0.10 -0.04 0.13 -0.01 -0.01 0.04 -0.01 15 1 -0.52 0.44 -0.02 0.22 0.26 -0.08 -0.36 -0.35 -0.03 16 17 18 A A A Frequencies -- 872.4516 908.7709 957.0629 Red. masses -- 6.8028 1.5206 3.6618 Frc consts -- 3.0508 0.7399 1.9762 IR Inten -- 69.6693 38.1263 50.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 0.05 -0.02 0.09 -0.16 0.12 0.02 2 6 0.18 0.03 0.02 0.01 -0.02 -0.10 0.13 0.24 -0.04 3 6 0.17 0.04 0.00 0.00 0.02 0.10 0.00 -0.02 0.03 4 6 -0.08 0.10 -0.01 -0.01 -0.01 -0.09 0.14 -0.11 -0.01 5 6 -0.01 -0.09 0.02 0.00 0.02 -0.03 0.02 0.02 -0.02 6 6 -0.06 -0.12 0.08 0.02 0.03 -0.06 -0.20 -0.17 0.01 7 1 -0.02 -0.22 -0.09 -0.01 0.12 -0.04 -0.11 -0.45 0.01 8 1 0.29 -0.15 -0.20 -0.08 0.12 0.51 0.10 0.05 0.25 9 1 -0.11 0.05 -0.03 -0.08 0.02 0.32 0.11 -0.11 0.18 10 35 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.33 0.04 0.22 -0.13 0.04 0.48 0.47 0.25 0.15 12 7 -0.29 0.21 0.02 -0.03 0.02 -0.03 0.06 -0.05 -0.05 13 8 0.26 0.15 -0.03 0.01 0.01 0.01 -0.03 -0.04 0.01 14 8 -0.09 -0.30 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 15 1 -0.37 0.23 0.02 -0.24 -0.48 0.10 -0.33 0.00 0.05 19 20 21 A A A Frequencies -- 1022.5055 1026.5279 1056.1828 Red. masses -- 1.5912 2.6980 1.4114 Frc consts -- 0.9802 1.6751 0.9276 IR Inten -- 12.8610 29.5713 4.0864 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.06 0.16 -0.13 -0.01 -0.01 -0.01 0.04 2 6 -0.01 0.06 0.13 -0.05 0.12 -0.09 0.02 0.01 0.01 3 6 -0.02 0.00 -0.05 -0.07 0.01 0.00 0.04 0.02 -0.04 4 6 0.02 -0.04 0.03 0.17 -0.12 0.04 -0.01 0.01 0.12 5 6 0.01 0.04 -0.06 -0.03 0.06 0.02 0.00 0.00 0.02 6 6 -0.02 0.01 0.00 -0.12 -0.02 -0.01 0.00 -0.01 -0.13 7 1 -0.04 0.03 -0.18 -0.21 0.18 0.16 -0.07 0.21 0.58 8 1 -0.09 0.12 0.33 -0.17 0.01 -0.30 -0.01 -0.03 -0.13 9 1 0.00 -0.10 -0.06 0.20 -0.10 0.03 0.05 -0.14 -0.56 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.00 -0.55 -0.50 0.19 0.26 -0.02 0.02 0.15 12 7 -0.01 0.02 0.06 -0.05 0.03 0.05 0.00 0.00 -0.03 13 8 0.01 0.03 -0.01 0.03 0.04 -0.01 0.00 0.00 0.01 14 8 -0.02 -0.02 -0.01 -0.03 -0.04 0.00 0.01 0.00 0.00 15 1 -0.15 -0.66 -0.03 0.43 0.18 -0.06 -0.39 -0.22 0.08 22 23 24 A A A Frequencies -- 1073.1444 1093.0744 1119.1124 Red. masses -- 1.4658 2.3260 1.7448 Frc consts -- 0.9946 1.6374 1.2875 IR Inten -- 4.9758 20.8524 102.8498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 0.01 0.02 0.13 -0.09 0.03 2 6 0.00 -0.01 -0.06 -0.03 -0.02 0.04 -0.01 0.02 0.02 3 6 0.01 -0.01 -0.01 0.18 0.16 -0.01 -0.08 -0.05 -0.01 4 6 0.00 0.03 0.12 0.13 -0.04 -0.01 -0.04 -0.01 0.01 5 6 0.00 -0.04 -0.12 -0.08 -0.14 0.00 0.02 0.08 -0.04 6 6 -0.01 0.00 0.07 -0.03 0.05 0.03 0.02 0.00 0.05 7 1 0.02 -0.09 -0.28 -0.12 0.25 -0.27 0.07 -0.13 -0.14 8 1 -0.07 0.09 0.58 -0.42 -0.12 0.09 0.05 0.11 0.08 9 1 0.10 -0.06 -0.59 0.20 0.07 0.14 -0.09 -0.10 -0.03 10 35 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 -0.10 0.02 0.24 -0.39 -0.02 -0.27 -0.01 0.01 -0.09 12 7 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 0.02 -0.09 13 8 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.04 0.02 14 8 -0.01 0.00 0.00 0.02 0.01 0.01 0.04 0.02 0.01 15 1 0.25 0.18 -0.04 -0.42 0.25 0.10 -0.70 0.57 0.18 25 26 27 A A A Frequencies -- 1144.5263 1211.3254 1305.8638 Red. masses -- 1.4418 1.1433 1.3433 Frc consts -- 1.1128 0.9884 1.3497 IR Inten -- 17.6115 3.3470 8.4999 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 -0.01 0.05 -0.01 -0.05 -0.11 0.01 2 6 -0.01 -0.06 0.01 -0.03 0.01 0.00 -0.05 0.01 -0.02 3 6 -0.09 -0.05 0.00 0.03 0.01 0.00 0.00 0.09 -0.01 4 6 0.07 0.07 0.00 -0.02 -0.05 0.00 0.03 0.01 0.00 5 6 0.01 -0.05 0.00 0.06 -0.01 0.00 0.01 0.00 0.00 6 6 -0.09 0.01 0.00 -0.02 0.01 0.01 0.04 -0.02 0.01 7 1 -0.32 0.54 -0.13 -0.17 0.34 -0.12 -0.10 0.32 -0.10 8 1 0.30 -0.07 0.05 0.66 -0.04 0.08 -0.23 0.02 -0.01 9 1 0.33 0.43 -0.03 -0.30 -0.44 0.05 -0.26 -0.41 0.03 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.09 0.04 -0.28 0.03 -0.06 0.70 -0.03 0.16 12 7 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 13 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.12 -0.01 0.02 0.00 0.05 -0.01 0.12 0.13 -0.01 28 29 30 A A A Frequencies -- 1369.5121 1426.3567 1450.7248 Red. masses -- 3.3288 3.6563 4.2999 Frc consts -- 3.6784 4.3828 5.3319 IR Inten -- 18.0409 106.6267 205.6973 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.24 -0.01 0.06 0.13 -0.01 -0.01 -0.12 0.03 2 6 -0.13 -0.14 -0.01 -0.02 -0.02 0.01 0.07 -0.07 0.01 3 6 -0.06 0.17 -0.03 -0.02 -0.10 0.01 -0.06 0.21 -0.03 4 6 0.07 -0.01 0.01 0.03 0.12 -0.02 -0.05 -0.18 0.02 5 6 -0.03 -0.04 0.01 0.04 0.04 0.00 0.00 -0.01 0.00 6 6 -0.08 -0.05 0.00 0.05 -0.18 0.04 -0.05 0.18 -0.03 7 1 0.14 -0.60 0.21 -0.18 0.38 -0.07 0.18 -0.38 0.02 8 1 -0.01 -0.06 -0.01 -0.59 0.08 -0.07 0.55 -0.04 0.07 9 1 -0.20 -0.41 0.03 -0.24 -0.24 0.02 0.26 0.23 -0.01 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.31 -0.19 0.03 -0.25 -0.01 -0.10 0.26 -0.10 0.08 12 7 -0.02 0.02 0.01 0.17 -0.13 -0.08 0.17 -0.12 -0.08 13 8 0.00 -0.05 -0.01 0.02 0.17 0.02 0.01 0.18 0.02 14 8 -0.01 0.01 0.00 -0.18 -0.07 0.04 -0.16 -0.07 0.04 15 1 -0.02 -0.16 0.02 -0.23 0.08 0.03 -0.09 0.18 0.04 31 32 33 A A A Frequencies -- 1490.0514 1578.6353 1646.9390 Red. masses -- 3.9666 3.6529 6.2677 Frc consts -- 5.1888 5.3635 10.0165 IR Inten -- 159.1799 77.3890 50.2507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.01 -0.05 -0.08 0.01 0.08 -0.06 0.00 2 6 0.18 -0.11 0.03 0.21 -0.03 0.03 -0.28 0.12 -0.04 3 6 -0.12 0.16 -0.03 -0.20 -0.04 -0.01 0.23 -0.19 0.05 4 6 -0.16 -0.12 0.00 0.17 0.23 -0.02 -0.10 0.07 -0.02 5 6 0.33 0.03 0.02 0.01 -0.16 0.02 0.33 -0.15 0.05 6 6 -0.12 -0.04 0.01 -0.09 0.17 -0.04 -0.25 0.24 -0.05 7 1 -0.28 0.25 -0.10 0.09 -0.29 0.04 -0.01 -0.42 0.07 8 1 -0.69 0.09 -0.06 -0.08 -0.19 0.03 -0.39 -0.15 0.00 9 1 -0.02 0.09 -0.01 -0.42 -0.60 0.05 -0.14 0.06 -0.05 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.26 -0.10 0.00 -0.30 -0.01 -0.02 0.35 0.11 0.04 12 7 -0.03 0.05 0.02 0.00 -0.01 0.00 0.04 -0.03 -0.01 13 8 -0.01 -0.06 -0.01 0.00 0.01 0.00 0.00 0.03 0.00 14 8 0.03 0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 0.01 15 1 0.08 0.06 -0.02 -0.03 -0.04 0.01 -0.07 0.07 -0.02 34 35 36 A A A Frequencies -- 1775.2350 2881.7708 3211.3839 Red. masses -- 14.2633 1.0735 1.0912 Frc consts -- 26.4838 5.2524 6.6306 IR Inten -- 334.9011 100.8867 0.2722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 0.01 0.00 0.08 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 5 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 6 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.03 0.01 0.00 7 1 0.08 -0.05 0.02 0.01 0.00 -0.01 -0.32 -0.13 0.01 8 1 0.05 -0.01 0.01 0.00 0.00 0.00 0.04 0.55 -0.09 9 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.60 -0.42 0.14 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 0.05 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 12 7 0.48 0.67 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.08 -0.37 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.32 -0.19 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.03 -0.01 -0.16 0.03 -0.98 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3217.9251 3227.4843 3237.8366 Red. masses -- 1.0924 1.0999 1.0940 Frc consts -- 6.6649 6.7502 6.7573 IR Inten -- 29.9369 32.4121 30.7756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.03 -0.01 0.00 -0.07 0.01 0.00 0.00 0.00 6 6 -0.05 -0.02 0.00 -0.06 -0.02 0.00 0.01 0.00 0.00 7 1 0.63 0.26 -0.02 0.59 0.24 -0.01 -0.06 -0.02 0.00 8 1 -0.03 -0.39 0.07 0.05 0.71 -0.12 0.00 -0.04 0.01 9 1 0.49 -0.34 0.11 -0.20 0.13 -0.04 0.01 -0.01 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.01 0.08 -0.01 0.07 0.99 -0.09 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 201.95036 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 868.468013755.367464569.20267 X 0.99998 -0.00602 0.00238 Y 0.00604 0.99994 -0.00880 Z -0.00233 0.00881 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09973 0.02306 0.01896 Rotational constants (GHZ): 2.07807 0.48058 0.39498 Zero-point vibrational energy 272410.4 (Joules/Mol) 65.10765 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.71 147.42 197.27 254.54 427.58 (Kelvin) 446.02 505.96 554.64 657.55 736.97 844.53 913.62 998.37 1057.73 1172.69 1255.26 1307.52 1377.00 1471.16 1476.94 1519.61 1544.01 1572.69 1610.15 1646.72 1742.82 1878.84 1970.42 2052.21 2087.27 2143.85 2271.30 2369.57 2554.16 4146.22 4620.46 4629.87 4643.62 4658.52 Zero-point correction= 0.103756 (Hartree/Particle) Thermal correction to Energy= 0.112428 Thermal correction to Enthalpy= 0.113372 Thermal correction to Gibbs Free Energy= 0.067913 Sum of electronic and zero-point Energies= -3010.516613 Sum of electronic and thermal Energies= -3010.507941 Sum of electronic and thermal Enthalpies= -3010.506997 Sum of electronic and thermal Free Energies= -3010.552456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.549 31.326 95.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.813 Rotational 0.889 2.981 31.078 Vibrational 68.772 25.364 22.785 Vibration 1 0.595 1.980 5.121 Vibration 2 0.605 1.947 3.407 Vibration 3 0.614 1.916 2.844 Vibration 4 0.628 1.871 2.361 Vibration 5 0.691 1.679 1.433 Vibration 6 0.699 1.655 1.362 Vibration 7 0.728 1.572 1.159 Vibration 8 0.754 1.501 1.018 Vibration 9 0.815 1.345 0.775 Vibration 10 0.867 1.223 0.628 Vibration 11 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.578427D-31 -31.237751 -71.927581 Total V=0 0.306502D+17 16.486433 37.961416 Vib (Bot) 0.371071D-45 -45.430543 -104.607692 Vib (Bot) 1 0.482284D+01 0.683303 1.573363 Vib (Bot) 2 0.200193D+01 0.301448 0.694111 Vib (Bot) 3 0.148416D+01 0.171481 0.394850 Vib (Bot) 4 0.113650D+01 0.055569 0.127952 Vib (Bot) 5 0.640938D+00 -0.193184 -0.444822 Vib (Bot) 6 0.609971D+00 -0.214691 -0.494344 Vib (Bot) 7 0.524092D+00 -0.280593 -0.646089 Vib (Bot) 8 0.467211D+00 -0.330487 -0.760975 Vib (Bot) 9 0.373086D+00 -0.428190 -0.985945 Vib (Bot) 10 0.317365D+00 -0.498441 -1.147704 Vib (Bot) 11 0.257787D+00 -0.588739 -1.355622 Vib (V=0) 0.196626D+03 2.293641 5.281305 Vib (V=0) 1 0.534869D+01 0.728247 1.676851 Vib (V=0) 2 0.256342D+01 0.408820 0.941343 Vib (V=0) 3 0.206612D+01 0.315156 0.725673 Vib (V=0) 4 0.174162D+01 0.240954 0.554818 Vib (V=0) 5 0.131290D+01 0.118231 0.272236 Vib (V=0) 6 0.128871D+01 0.110155 0.253642 Vib (V=0) 7 0.122434D+01 0.087903 0.202404 Vib (V=0) 8 0.118431D+01 0.073467 0.169164 Vib (V=0) 9 0.112385D+01 0.050710 0.116764 Vib (V=0) 10 0.109222D+01 0.038309 0.088209 Vib (V=0) 11 0.106254D+01 0.026346 0.060665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112803D+09 8.052322 18.541157 Rotational 0.138188D+07 6.140470 14.138954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016350 -0.000026447 0.000029148 2 6 -0.000035177 0.000043200 -0.000005433 3 6 0.000097880 -0.000024225 -0.000057971 4 6 -0.000047466 0.000049401 0.000035311 5 6 0.000021640 0.000011703 0.000042468 6 6 -0.000015573 -0.000014071 -0.000039104 7 1 0.000011912 -0.000001138 0.000009856 8 1 -0.000005476 -0.000004480 -0.000006536 9 1 0.000006963 0.000013770 0.000001559 10 35 -0.000008974 0.000021033 0.000002640 11 1 -0.000001901 -0.000007606 0.000011139 12 7 -0.000031619 -0.000044938 0.000026223 13 8 0.000000256 -0.000009515 0.000000027 14 8 -0.000007018 0.000007997 -0.000035998 15 1 -0.000001796 -0.000014684 -0.000013329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097880 RMS 0.000028162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073804 RMS 0.000015516 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 --- 0.00145 0.00577 0.01003 0.01188 0.01989 Eigenvalues --- 0.02129 0.02327 0.02631 0.02936 0.03252 Eigenvalues --- 0.04198 0.04599 0.08265 0.10897 0.11145 Eigenvalues --- 0.11779 0.12507 0.16058 0.16622 0.17586 Eigenvalues --- 0.18610 0.19545 0.19697 0.25538 0.29009 Eigenvalues --- 0.29565 0.31339 0.32623 0.36388 0.36457 Eigenvalues --- 0.36516 0.36968 0.38411 0.40428 0.42381 Eigenvalues --- 0.47484 0.55827 0.70213 0.90620 Angle between quadratic step and forces= 74.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046371 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76539 0.00000 0.00000 0.00000 0.00000 2.76538 R2 2.76043 0.00001 0.00000 0.00004 0.00004 2.76047 R3 2.92507 0.00000 0.00000 0.00008 0.00008 2.92514 R4 2.11262 0.00001 0.00000 0.00001 0.00001 2.11264 R5 2.57512 0.00001 0.00000 0.00005 0.00005 2.57517 R6 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R7 2.66882 -0.00007 0.00000 -0.00022 -0.00022 2.66860 R8 3.53098 0.00000 0.00000 0.00006 0.00006 3.53104 R9 2.65220 -0.00001 0.00000 -0.00001 -0.00001 2.65219 R10 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R11 2.57355 0.00002 0.00000 0.00004 0.00004 2.57359 R12 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R13 2.04651 -0.00001 0.00000 -0.00002 -0.00002 2.04649 R14 2.25889 0.00000 0.00000 0.00000 0.00000 2.25889 R15 2.25973 0.00003 0.00000 0.00003 0.00003 2.25976 A1 2.07235 0.00000 0.00000 0.00001 0.00001 2.07236 A2 1.99086 -0.00004 0.00000 -0.00027 -0.00027 1.99059 A3 1.79896 0.00002 0.00000 0.00029 0.00029 1.79925 A4 1.99287 0.00004 0.00000 0.00013 0.00013 1.99300 A5 1.78724 -0.00001 0.00000 -0.00003 -0.00003 1.78721 A6 1.76311 0.00000 0.00000 -0.00008 -0.00008 1.76303 A7 2.08372 -0.00001 0.00000 -0.00006 -0.00006 2.08366 A8 2.06052 0.00002 0.00000 0.00014 0.00014 2.06066 A9 2.13780 -0.00001 0.00000 -0.00008 -0.00008 2.13772 A10 2.07600 0.00002 0.00000 0.00012 0.00012 2.07612 A11 2.12090 -0.00004 0.00000 -0.00021 -0.00021 2.12069 A12 2.08501 0.00001 0.00000 0.00010 0.00010 2.08511 A13 2.15069 0.00000 0.00000 -0.00004 -0.00004 2.15065 A14 2.05771 0.00000 0.00000 0.00006 0.00006 2.05777 A15 2.07428 0.00000 0.00000 -0.00001 -0.00001 2.07427 A16 2.08502 0.00001 0.00000 0.00004 0.00004 2.08506 A17 2.08707 0.00001 0.00000 0.00007 0.00007 2.08715 A18 2.11007 -0.00001 0.00000 -0.00010 -0.00010 2.10997 A19 2.07985 -0.00002 0.00000 -0.00006 -0.00006 2.07979 A20 2.05739 0.00002 0.00000 0.00012 0.00012 2.05752 A21 2.14467 0.00000 0.00000 -0.00006 -0.00006 2.14461 A22 2.01653 -0.00002 0.00000 -0.00009 -0.00009 2.01644 A23 2.01261 0.00003 0.00000 0.00012 0.00012 2.01274 A24 2.25345 -0.00001 0.00000 -0.00003 -0.00003 2.25342 D1 -0.20541 0.00000 0.00000 0.00017 0.00017 -0.20523 D2 2.98623 0.00000 0.00000 0.00024 0.00024 2.98647 D3 -2.63427 -0.00001 0.00000 0.00029 0.00029 -2.63398 D4 0.55736 -0.00001 0.00000 0.00037 0.00037 0.55772 D5 1.75385 0.00000 0.00000 0.00033 0.00033 1.75418 D6 -1.33770 0.00000 0.00000 0.00040 0.00040 -1.33730 D7 0.20540 0.00001 0.00000 0.00013 0.00013 0.20553 D8 -2.98883 0.00001 0.00000 0.00023 0.00023 -2.98859 D9 2.63349 -0.00001 0.00000 -0.00015 -0.00015 2.63334 D10 -0.56074 -0.00001 0.00000 -0.00005 -0.00005 -0.56078 D11 -1.76027 -0.00001 0.00000 -0.00020 -0.00020 -1.76048 D12 1.32869 -0.00001 0.00000 -0.00010 -0.00010 1.32858 D13 -0.33185 0.00001 0.00000 -0.00107 -0.00107 -0.33292 D14 2.84325 -0.00001 0.00000 -0.00127 -0.00127 2.84198 D15 -2.79380 0.00001 0.00000 -0.00091 -0.00091 -2.79471 D16 0.38130 -0.00001 0.00000 -0.00111 -0.00111 0.38019 D17 1.58517 0.00001 0.00000 -0.00087 -0.00087 1.58429 D18 -1.52292 -0.00001 0.00000 -0.00108 -0.00108 -1.52399 D19 0.10864 0.00000 0.00000 -0.00030 -0.00030 0.10834 D20 -3.08746 0.00001 0.00000 -0.00004 -0.00004 -3.08750 D21 -3.08530 -0.00001 0.00000 -0.00037 -0.00037 -3.08567 D22 0.00179 0.00000 0.00000 -0.00011 -0.00011 0.00168 D23 -0.01020 0.00000 0.00000 0.00014 0.00014 -0.01006 D24 3.09683 0.00001 0.00000 0.00029 0.00029 3.09712 D25 -3.09843 0.00000 0.00000 -0.00010 -0.00010 -3.09853 D26 0.00860 0.00000 0.00000 0.00005 0.00005 0.00865 D27 0.01072 0.00000 0.00000 0.00017 0.00017 0.01088 D28 3.10426 0.00001 0.00000 0.00031 0.00031 3.10457 D29 -3.09600 0.00000 0.00000 0.00002 0.00002 -3.09599 D30 -0.00246 0.00000 0.00000 0.00016 0.00016 -0.00230 D31 -0.10955 -0.00001 0.00000 -0.00029 -0.00029 -0.10984 D32 3.08745 -0.00001 0.00000 -0.00040 -0.00040 3.08705 D33 3.08075 -0.00001 0.00000 -0.00044 -0.00044 3.08031 D34 -0.00545 -0.00001 0.00000 -0.00055 -0.00055 -0.00599 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002234 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-5.482388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RM062X\CC-pVTZ\C6H5Br1N1O2(1+)\ZDANOVSKAIA\ 25-May-2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/ CC-pVTZ Freq\\5. m-nitro bromobenzene arenium [C6H5O2NBr(+1)]\\1,1\C,0 .2249798389,0.1503736813,0.1565499516\C,0.242599623,0.3180320272,1.610 1869573\C,1.3133425531,-0.1327559322,2.3223935598\C,2.4368809873,-0.63 02408272,1.6261907153\C,2.5063290975,-0.6970476712,0.2260204462\C,1.45 5288303,-0.2549303764,-0.5186392136\H,1.468875665,-0.2352072533,-1.601 3426149\H,3.4091734717,-1.0563673249,-0.2467659161\H,3.2961072435,-0.9 450657441,2.2083541475\Br,1.3605528034,-0.0270055161,4.1873141865\H,-0 .6269948492,0.7579587357,2.082890401\N,-0.5821033055,1.2368907718,-0.5 944659323\O,-1.364575022,1.8491999487,0.0701298648\O,-0.3597159388,1.3 20420583,-1.7664293443\H,-0.4329061066,-0.7420195246,0.0128874242\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-3010.6203691\RMSD=3.792e-09\RMSF=2 .816e-05\ZeroPoint=0.1037557\Thermal=0.1124277\Dipole=1.2411811,-1.518 0712,-1.0845202\DipoleDeriv=-0.4658616,0.2161234,-0.3484344,-0.0077418 ,-0.0924887,0.0791565,-0.2231742,0.1367758,-0.1569897,0.3688654,-0.077 5234,-0.2012705,0.0334789,0.0279168,0.1518021,0.4649463,-0.1745844,-0. 280051,-0.8194579,0.3431691,0.4051926,0.3235704,-0.1709464,-0.1719496, 0.0225512,0.0553418,1.2244339,0.4800866,-0.1426857,-0.1699739,-0.12301 84,0.2147208,0.0844335,-0.0971523,0.0448492,0.5281588,0.0010077,-0.016 7886,-0.5188475,-0.0714177,-0.0346416,0.2009861,-0.1827625,0.0461659,- 0.8513421,0.3412561,-0.0438444,0.6388037,0.00907,0.0265667,-0.1588953, -0.042009,0.054024,0.1058004,0.1295301,-0.0144169,-0.0119165,-0.003055 3,0.1312383,-0.009865,-0.0055744,-0.0005495,0.2168785,0.1247951,0.0129 795,-0.0301829,0.0017029,0.1571612,-0.0037848,-0.0170098,0.009824,0.07 34093,0.1623181,-0.0230755,0.0064197,-0.014283,0.1143537,0.005895,0.00 10491,-0.0002629,0.1175048,0.1043467,0.0030092,-0.0188998,-0.0123103,0 .1066447,-0.0218563,-0.0570825,0.0120127,-0.3571019,0.1876781,-0.03776 56,-0.0083068,-0.0467312,0.1471347,-0.0033943,-0.0257497,0.0016971,0.1 353862,1.2853606,-0.796628,0.0804628,-0.9197042,1.1112481,-0.4461752,0 .0354613,-0.2618233,1.8817601,-0.724519,0.3955791,0.140899,0.4843344,- 0.5644656,-0.0160694,0.1323766,-0.0402179,-0.6428983,-0.4184417,0.1801 136,-0.0262536,0.2240606,-0.4024743,0.2573771,-0.0056205,0.1280032,-1. 171345,0.2430357,0.0017543,0.0623082,0.1220447,0.2280316,0.0523395,-0. 0002496,-0.0112557,0.1763959\Polar=94.4575322,-23.3596225,63.4913438,7 .430965,-3.7567566,135.4652395\PG=C01 [X(C6H5Br1N1O2)]\NImag=0\\0.4807 0025,-0.02583836,0.37821341,-0.07220960,0.05308631,0.56177576,-0.07871 043,0.02934162,0.01155337,0.67781086,0.02069594,-0.07466015,-0.0260772 3,-0.24254840,0.27818494,0.02372900,-0.01296552,-0.24214164,0.02893881 ,0.01990319,0.60837125,-0.01098867,-0.00943725,-0.02203586,-0.28962257 ,0.10571325,-0.10935889,0.56700806,0.00697530,0.02110336,0.00345831,0. 09381030,-0.10925590,0.04235452,-0.19094968,0.18904544,-0.02228604,0.0 1268939,-0.02343605,-0.14267745,0.05764368,-0.19118991,0.05283229,-0.0 0497437,0.55087295,-0.00472817,-0.00216190,0.00250073,-0.04531972,0.01 755775,-0.01006065,-0.22552584,0.06806535,0.09541158,0.61968779,-0.002 68412,-0.01099816,-0.00067588,0.02133058,-0.00569459,0.00544170,0.0669 2133,-0.09552110,-0.04337788,-0.18000469,0.23862128,0.00581145,-0.0004 9022,-0.00496180,0.01024568,0.00070984,0.04826126,0.04374127,-0.021604 98,-0.15805238,0.04694399,0.00088770,0.68069698,-0.03452800,0.01765038 ,-0.01214511,-0.00805989,0.00073829,-0.01861643,0.02797537,-0.00887295 ,0.03102965,-0.12632147,0.02588781,0.04689649,0.69991725,0.01501609,0. 00799711,0.00423354,0.00131628,-0.00242933,0.00751268,-0.00690050,0.01 016812,-0.01418927,0.02390810,-0.07439654,-0.02771073,-0.23214283,0.22 082403,-0.01438253,-0.01645377,0.01169105,-0.00860741,0.00488756,-0.02 474172,0.05100052,-0.02162544,-0.01524657,-0.01625917,-0.00104564,-0.3 2060411,-0.00230678,0.00960840,0.66476253,-0.17511577,0.06256361,0.078 38851,0.00670443,-0.00569653,0.02376208,-0.03059430,0.01193178,-0.0045 0689,0.02657553,-0.01125961,-0.05347952,-0.30644987,0.09923287,-0.0950 0093,0.59379402,0.04379239,-0.08225313,-0.01803766,0.00133122,0.004674 05,-0.01816011,0.01249973,-0.00983474,0.00097216,-0.00870404,0.0068508 9,0.01722047,0.10424240,-0.10906621,0.05026117,-0.17477201,0.24059981, 0.07083958,-0.01409067,-0.14509173,0.03153909,-0.00896706,-0.02134460, 0.00076237,-0.00154102,0.00337539,-0.02665293,0.01131654,-0.03933383,- 0.14676454,0.06184508,-0.20503614,0.07408001,-0.04775065,0.74557167,0. 00210549,0.00127038,0.02769917,-0.00600084,0.00266076,-0.00094879,0.00 064333,-0.00107389,0.00002009,-0.00335335,0.00516026,-0.00157103,0.006 87117,0.00305025,-0.02504496,-0.05535952,0.00136268,0.00489018,0.05304 330,-0.00263703,0.00295098,-0.00516030,0.00213923,0.00109203,-0.002763 56,0.00062685,-0.00178716,0.00052284,0.00449570,0.00764171,0.00242990, 0.00024163,0.01249293,0.00824796,0.00705879,-0.04800528,0.00268912,-0. 00990290,0.02975271,0.00044367,-0.00117299,-0.00816836,0.00203250,0.00 032084,0.00240171,-0.00222323,0.00096511,-0.00043495,-0.00033356,0.000 58349,-0.00191647,0.00279887,-0.00194102,-0.00391287,0.00410310,0.0054 4001,-0.35075861,-0.00501409,-0.00622725,0.36433951,0.00093487,0.00413 255,-0.00346997,0.00013471,-0.00028213,-0.00025820,0.00196212,0.001747 41,-0.00086499,0.00505943,-0.00070156,-0.00228109,-0.26020367,0.086818 77,0.10699671,-0.01583659,0.00757586,0.01026061,0.00006021,-0.00214466 ,0.00002444,0.26842871,0.00415285,0.00724995,0.00015092,-0.00017798,-0 .00052107,0.00098113,0.00145573,0.00606308,0.00049771,-0.00002887,0.00 338757,0.00010509,0.08622386,-0.07669395,-0.04165182,0.00696596,0.0014 3409,-0.00465359,-0.00205724,-0.00445208,-0.00017023,-0.09544586,0.066 66990,-0.00231955,0.00214313,-0.00224664,-0.00058847,0.00018151,-0.000 80135,-0.00109643,-0.00004588,-0.00403211,0.02683468,-0.01067518,-0.01 172119,0.10675873,-0.04281284,-0.11323898,-0.01849833,0.00695976,0.012 47956,0.00020864,-0.00025775,0.00071245,-0.11096911,0.04457687,0.11750 657,0.00096244,0.00055049,0.00071536,-0.00296920,0.00350079,0.00209827 ,-0.01236626,0.00884224,-0.01321371,-0.24209959,0.06759712,-0.12244177 ,0.00855949,0.00219527,0.00346556,0.00130767,0.00205901,0.00138968,-0. 00014942,-0.00095041,0.00024703,0.00010394,-0.00128299,0.00002121,0.24 727702,-0.00028649,0.00030937,-0.00071201,0.00400875,0.00429240,0.0001 1650,0.00966722,0.00835976,0.00477670,0.06741033,-0.07988447,0.0441333 2,0.00072040,0.01293442,-0.00267323,0.00299873,0.00588962,-0.00119488, -0.00116280,-0.00190572,0.00000641,-0.00132510,-0.00279836,0.00023429, -0.08081133,0.05661221,0.00106624,0.00012323,0.00001451,0.00304496,-0. 00190236,-0.00219000,0.01488659,-0.00580518,0.01134975,-0.12447515,0.0 4495624,-0.14246836,-0.02331688,0.00793741,-0.00933043,-0.00039410,-0. 00039924,-0.00616560,-0.00096239,0.00063783,-0.00026657,0.00002976,0.0 0008925,0.00083067,0.12885310,-0.04513281,0.14732025,-0.00001609,0.004 05911,-0.00010925,0.00152778,-0.00039072,-0.02255909,-0.03060930,0.001 48579,-0.00459120,0.00166325,0.00260539,0.02080953,-0.00215252,0.00188 341,-0.00032460,0.00036087,-0.00050367,-0.00041465,0.00007866,-0.00017 860,0.00005250,0.00006909,-0.00010163,0.00054562,0.00052942,-0.0005313 4,0.00085389,0.02909950,0.00173345,0.00347515,0.00115310,0.00097830,0. 00573153,0.00657353,0.00227876,-0.02429996,-0.00619673,0.00106372,0.00 371980,-0.01101627,0.00251840,0.00177278,-0.00002642,-0.00004624,-0.00 036512,0.00000029,-0.00015614,-0.00036527,-0.00008875,-0.00010141,-0.0 0010241,-0.00032757,-0.00080272,-0.00109373,-0.00021163,-0.00646522,0. 01372338,-0.00112793,0.00226804,0.00253927,-0.00571218,-0.00015239,-0. 03461268,-0.00302520,-0.00636987,-0.17940312,0.00225984,-0.00332098,-0 .03394357,0.00359841,-0.00150710,0.00555131,-0.00318293,0.00059827,-0. 00214843,-0.00000229,0.00008222,0.00017575,-0.00023616,0.00014274,-0.0 0061605,-0.00043591,0.00014866,0.00035934,0.00602263,0.00985941,0.2436 4360,0.00654258,-0.00240062,-0.00192254,-0.24600138,0.09942378,0.10507 248,-0.00936588,0.00941035,0.00906275,-0.00134320,0.00468253,-0.001686 42,-0.00058968,-0.00028924,-0.00106657,0.00065413,0.00116235,-0.002117 66,0.00099402,0.00078696,-0.00008486,-0.00014665,-0.00029477,0.0000733 3,-0.00079311,-0.00080029,0.00056312,-0.00031184,-0.00118485,0.0010006 2,0.25184580,0.00309648,0.00052512,-0.00478215,0.10003414,-0.09537475, -0.05073502,0.00597849,0.00864633,-0.00482249,0.00544224,0.00594282,-0 .00140910,0.00097496,-0.00132988,0.00179187,-0.00276671,0.00275589,0.0 0101878,0.00095170,0.00238192,-0.00012137,-0.00014647,-0.00056998,0.00 009793,-0.00067556,-0.00236373,-0.00018399,-0.00124242,-0.00245789,-0. 00043902,-0.11260517,0.08225380,0.02345167,-0.00985222,-0.00996336,0.1 0619181,-0.05707941,-0.11243335,-0.01672801,0.00842805,0.01213649,-0.0 0281547,0.00031956,-0.00384232,0.00056469,-0.00022157,0.00151429,-0.00 380034,0.00035492,-0.00562729,0.00139991,-0.00050783,-0.00015289,0.000 10476,0.00008065,0.00009818,-0.00070418,0.00020696,0.00079618,-0.00015 356,0.00038187,0.00037204,-0.10876094,0.05911293,0.11533473,-0.0619535 1,-0.00449651,0.01605006,-0.00207759,-0.00627349,-0.02330772,0.0058267 6,0.00174045,-0.00102701,0.00009571,-0.00066725,-0.00186257,0.00179871 ,0.00235066,0.01346659,-0.03109092,0.02255312,-0.01247951,-0.00058659, -0.00249112,0.00068937,-0.00060084,-0.00001899,-0.00058055,-0.00064198 ,-0.00002344,-0.00019059,0.00020842,0.00028116,0.00189266,0.00036075,- 0.00099136,0.00426498,0.53239464,-0.01373198,-0.07011043,-0.01190847,- 0.01067339,0.01012357,0.01477336,-0.00126225,-0.00231496,-0.00243565,0 .00085812,0.00108758,0.00145130,-0.00584171,0.00042321,-0.00296063,0.0 1399776,-0.00883552,-0.00814582,-0.00025636,0.00123368,-0.00003820,-0. 00049533,0.00031973,-0.00083387,0.00021159,-0.00046921,0.00014447,-0.0 0093946,0.00017328,-0.00266951,-0.00022366,0.00038874,-0.00283204,-0.2 2314215,0.46835298,0.01888715,-0.00732563,-0.07600177,-0.02201396,0.02 291984,-0.02251806,0.01175480,-0.00352959,-0.00650282,-0.00257175,0.00 022718,0.00217711,0.00704385,0.00100498,-0.00372756,-0.01209750,-0.008 23051,0.02355400,0.00476676,-0.00176338,-0.00199769,0.00115119,0.00045 381,0.00125852,-0.00032366,-0.00016254,-0.00053016,-0.00094556,0.00011 526,-0.00000645,-0.00061578,-0.00254375,-0.00196538,-0.26602028,0.0695 4169,0.96841823,-0.02704983,0.04081927,0.00852774,-0.00257418,0.003648 17,0.00356289,0.00204263,-0.00194513,0.00130528,-0.00188412,0.00131176 ,0.00429154,-0.00478631,0.00016507,-0.00543133,0.00729524,0.00358160,- 0.00453171,0.00105571,-0.00024521,0.00009855,-0.00043112,-0.00054893,- 0.00046096,0.00022260,0.00005058,0.00006564,-0.00012618,0.00009817,-0. 00072174,-0.00201666,0.00146067,-0.00223318,-0.33230666,0.20511349,0.1 8824155,0.36230528,0.04906977,-0.02398397,-0.01032427,0.00392497,-0.00 268186,-0.00161244,-0.00124952,0.00102149,-0.00121990,0.00116245,-0.00 117476,-0.00302359,0.00496104,-0.00036860,0.00246823,-0.00386730,-0.00 416928,0.00826819,-0.00042557,0.00028238,-0.00000945,0.00054900,0.0002 3361,0.00075763,-0.00012790,0.00003295,-0.00006673,0.00018348,-0.00003 093,0.00077673,0.00169539,-0.00185201,0.00150784,0.20501769,-0.2535064 9,-0.13873556,-0.26800059,0.25379323,0.00136763,-0.00081193,0.01507427 ,0.00021276,0.00129595,-0.00523724,-0.00350873,0.00295562,0.00216806,0 .00130353,-0.00084905,-0.00296943,0.00096559,-0.00003532,0.00399752,-0 .00134281,0.00139354,-0.00234013,-0.00180679,0.00060324,0.00001215,-0. 00005890,0.00000278,-0.00008783,-0.00016779,-0.00009323,0.00017992,0.0 0022064,-0.00008343,0.00008587,-0.00239141,0.00159407,0.00164298,0.177 02789,-0.13006390,-0.26436913,-0.25196614,0.17373189,0.33750993,0.0134 6625,0.00843719,-0.01606222,-0.00078596,0.00347344,0.00159534,0.000236 20,-0.00045190,0.00009969,-0.00041797,0.00004853,0.00037136,0.00070261 ,0.00031713,-0.00299489,-0.00158764,0.00261089,-0.00004533,-0.00122104 ,0.00118554,-0.00346515,0.00017482,0.00003078,0.00007923,0.00008128,-0 .00015861,-0.00009205,-0.00014701,-0.00013718,-0.00068333,-0.00038442, 0.00015138,-0.00093768,-0.11747393,0.01621041,0.07665719,-0.00055121,0 .00870711,0.08108790,0.10944397,0.00739675,0.00331966,0.03933183,0.004 87793,-0.00589745,-0.00193627,0.00061778,0.00068915,0.00102836,-0.0003 9975,-0.00016721,0.00042860,-0.00011878,-0.00034442,0.00135161,0.00180 779,-0.00128986,0.00243721,0.00122160,-0.00169585,0.00254415,0.0000261 6,0.00003748,0.00011480,-0.00005866,0.00017378,0.00002460,0.00037165,- 0.00003137,0.00098200,0.00033058,0.00005709,0.00051986,0.01401001,-0.1 1332043,0.06242927,0.01399076,0.02821331,-0.05126266,-0.04280009,0.087 01707,-0.01132813,0.02630020,-0.05295735,-0.00018830,0.00750163,0.0061 9676,-0.00909798,0.00170792,-0.00027775,0.00400471,-0.00125788,-0.0052 3127,0.00026207,-0.00155271,0.00426743,0.00411218,-0.00033718,-0.00684 483,-0.00324057,0.00223115,0.00005485,-0.00014427,0.00006232,-0.000245 67,0.00018724,0.00003783,0.00025155,-0.00012578,-0.00034315,-0.0009696 3,0.00093795,-0.00034426,0.00161978,0.08847830,0.05518593,-0.61743144, 0.05827292,-0.02974918,-0.08394925,-0.13389105,-0.05660949,0.75584728, -0.11162142,-0.12448997,-0.01748041,-0.00405602,-0.00222089,-0.0036490 9,0.00337833,-0.00071542,-0.00059403,-0.00208829,-0.00022806,0.0042111 1,-0.00273319,0.00307865,-0.00351020,-0.02065728,-0.01879153,-0.000755 20,0.00181887,0.00201524,0.00063086,0.00029098,0.00112808,-0.00000803, -0.00002429,0.00024339,0.00006786,-0.00017403,-0.00005821,0.00035350,0 .00055554,0.00033764,0.00015552,0.00604703,0.02017493,-0.00391401,-0.0 0119520,-0.00160002,-0.00094337,-0.00153594,-0.00127373,0.00176073,0.1 3199491,-0.10675103,-0.16313828,-0.02373604,-0.00969355,-0.00758344,-0 .00948369,0.00404008,-0.00208289,-0.00091453,0.00133547,0.00058518,-0. 00211134,0.00281711,-0.00198366,0.00782015,-0.00814889,0.00161479,-0.0 0123152,-0.00064275,0.00038303,-0.00009074,-0.00020724,-0.00025755,-0. 00011283,-0.00024694,-0.00008930,-0.00021109,-0.00023574,0.00015077,-0 .00039922,0.00030667,0.00099653,-0.00041957,-0.00784879,-0.03354572,0. 00559892,0.00050030,0.00419095,0.00162242,0.00237539,0.00323904,-0.002 83315,0.12239990,0.19752056,-0.02194260,-0.03344733,-0.02612615,-0.013 97121,-0.02118559,-0.00802044,-0.00790351,0.00562679,-0.00132698,0.003 90961,-0.00252992,-0.00609062,0.00323138,-0.00217152,0.00405426,0.0078 5747,0.00971503,-0.00028941,-0.00039386,-0.00076418,-0.00008802,-0.000 28478,-0.00066764,0.00010386,0.00030957,0.00030800,-0.00015106,0.00071 888,0.00021049,-0.00102725,0.00193593,0.00176556,0.00046991,0.00359838 ,0.02079134,-0.00035740,0.00097896,-0.00276939,-0.00171771,-0.00171900 ,-0.00138389,-0.00033046,0.02367476,0.02650223,0.04089747\\-0.00001635 ,0.00002645,-0.00002915,0.00003518,-0.00004320,0.00000543,-0.00009788, 0.00002423,0.00005797,0.00004747,-0.00004940,-0.00003531,-0.00002164,- 0.00001170,-0.00004247,0.00001557,0.00001407,0.00003910,-0.00001191,0. 00000114,-0.00000986,0.00000548,0.00000448,0.00000654,-0.00000696,-0.0 0001377,-0.00000156,0.00000897,-0.00002103,-0.00000264,0.00000190,0.00 000761,-0.00001114,0.00003162,0.00004494,-0.00002622,-0.00000026,0.000 00951,-0.00000003,0.00000702,-0.00000800,0.00003600,0.00000180,0.00001 468,0.00001333\\\@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 5 hours 41 minutes 14.1 seconds. File lengths (MBytes): RWF= 210 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 17:48:35 2016.