Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567399/Gau-8831.inp" -scrdir="/scratch/webmo-5066/567399/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8832. 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. p-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 Br 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 3 A9 4 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 1.50958 B2 1.34341 B3 1.3434 B4 1.34282 B5 1.54433 B6 1.09159 B7 1.10287 B8 1.9016 B9 1.10419 B10 1.10418 B11 1.51641 B12 1.21913 B13 1.22323 B14 1.11572 A1 125.4596 A2 124.33936 A3 122.18643 A4 119.87604 A5 120.92402 A6 121.58813 A7 119.3545 A8 116.72778 A9 118.5696 A10 110.91463 A11 110.46749 A12 118.43699 A13 108.9012 D1 0.66438 D2 0.65671 D3 7.30688 D4 153.64835 D5 -179.56583 D6 -179.72856 D7 -179.30924 D8 179.91692 D9 114.1635 D10 -117.93958 D11 66.25532 D12 -125.67982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 estimate D2E/DX2 ! ! R2 R(1,6) 1.5956 estimate D2E/DX2 ! ! R3 R(1,12) 1.5164 estimate D2E/DX2 ! ! R4 R(1,15) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.3434 estimate D2E/DX2 ! ! R6 R(2,11) 1.1042 estimate D2E/DX2 ! ! R7 R(3,4) 1.3434 estimate D2E/DX2 ! ! R8 R(3,10) 1.1042 estimate D2E/DX2 ! ! R9 R(4,5) 1.3428 estimate D2E/DX2 ! ! R10 R(4,9) 1.9016 estimate D2E/DX2 ! ! R11 R(5,6) 1.5443 estimate D2E/DX2 ! ! R12 R(5,8) 1.1029 estimate D2E/DX2 ! ! R13 R(6,7) 1.0916 estimate D2E/DX2 ! ! R14 R(12,13) 1.2191 estimate D2E/DX2 ! ! R15 R(12,14) 1.2232 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.748 estimate D2E/DX2 ! ! A2 A(2,1,12) 110.9146 estimate D2E/DX2 ! ! A3 A(2,1,15) 108.9012 estimate D2E/DX2 ! ! A4 A(6,1,12) 111.4086 estimate D2E/DX2 ! ! A5 A(6,1,15) 107.6129 estimate D2E/DX2 ! ! A6 A(12,1,15) 109.1672 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.4596 estimate D2E/DX2 ! ! A8 A(1,2,11) 115.9669 estimate D2E/DX2 ! ! A9 A(3,2,11) 118.5696 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.3394 estimate D2E/DX2 ! ! A11 A(2,3,10) 116.7278 estimate D2E/DX2 ! ! A12 A(4,3,10) 118.9329 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.1864 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.3545 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.458 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.876 estimate D2E/DX2 ! ! A17 A(4,5,8) 121.5881 estimate D2E/DX2 ! ! A18 A(6,5,8) 118.1902 estimate D2E/DX2 ! ! A19 A(1,6,5) 117.4138 estimate D2E/DX2 ! ! A20 A(1,6,7) 120.7881 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.924 estimate D2E/DX2 ! ! A22 A(1,12,13) 110.4675 estimate D2E/DX2 ! ! A23 A(1,12,14) 118.437 estimate D2E/DX2 ! ! A24 A(13,12,14) 130.9279 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -8.6814 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 172.0488 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 114.1635 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -65.1063 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -125.6798 estimate D2E/DX2 ! ! D6 D(15,1,2,11) 55.0503 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 15.13 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -154.2648 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -107.417 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 83.1882 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 132.9481 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -36.4468 estimate D2E/DX2 ! ! D13 D(2,1,12,13) -117.9396 estimate D2E/DX2 ! ! D14 D(2,1,12,14) 66.2553 estimate D2E/DX2 ! ! D15 D(6,1,12,13) 3.3529 estimate D2E/DX2 ! ! D16 D(6,1,12,14) -172.4522 estimate D2E/DX2 ! ! D17 D(15,1,12,13) 122.0622 estimate D2E/DX2 ! ! D18 D(15,1,12,14) -53.7429 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.6644 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -179.3092 estimate D2E/DX2 ! ! D21 D(11,2,3,4) 179.9169 estimate D2E/DX2 ! ! D22 D(11,2,3,10) -0.0567 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.6567 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -179.7286 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -179.3702 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.2445 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 7.3069 estimate D2E/DX2 ! ! D28 D(3,4,5,8) -179.5658 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -172.3112 estimate D2E/DX2 ! ! D30 D(9,4,5,8) 0.8161 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -15.7313 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 153.6483 estimate D2E/DX2 ! ! D33 D(8,5,6,1) 170.91 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -19.7104 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 1.509578 3 6 0 1.094239 0.000000 2.288928 4 6 0 2.354957 0.012862 1.825093 5 6 0 2.633700 0.040168 0.511807 6 6 0 1.493627 0.228061 -0.512834 7 1 0 1.686815 0.669461 -1.492335 8 1 0 3.672607 0.043402 0.141697 9 35 0 3.802196 0.003095 3.058582 10 1 0 0.926654 -0.011889 3.380258 11 1 0 -0.992634 -0.012651 1.993048 12 7 0 -0.579831 -1.292385 -0.541322 13 8 0 0.255989 -1.894449 -1.193392 14 8 0 -1.764163 -1.526859 -0.344677 15 1 0 -0.615662 0.857422 -0.361424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509578 0.000000 3 C 2.537036 1.343408 0.000000 4 C 2.979421 2.376034 1.343398 0.000000 5 C 2.683269 2.816653 2.351534 1.342819 0.000000 6 C 1.595598 2.524497 2.839260 2.500821 1.544332 7 H 2.349593 3.507849 3.885521 3.447153 2.304168 8 H 3.675595 3.919314 3.355662 2.137980 1.102869 9 Br 4.879716 4.105620 2.815210 1.901603 2.802289 10 H 3.504993 2.087648 1.104187 2.111682 3.338372 11 H 2.226594 1.104185 2.107781 3.351898 3.917545 12 N 1.516408 2.492520 3.533141 3.989558 3.634771 13 O 2.253587 3.310667 4.051932 4.141830 3.507700 14 O 2.358468 2.980240 4.175839 4.903651 4.746613 15 H 1.115724 2.148223 3.268532 3.784008 3.462483 6 7 8 9 10 6 C 0.000000 7 H 1.091594 0.000000 8 H 2.282644 2.646768 0.000000 9 Br 4.258535 5.062582 2.920041 0.000000 10 H 3.941473 4.978379 4.246363 2.893517 0.000000 11 H 3.538203 4.448889 5.019473 4.911823 2.368126 12 N 2.571341 3.144988 4.509332 5.817194 4.391806 13 O 2.549501 2.951316 4.148615 5.852824 4.991202 14 O 3.704216 4.248551 5.679854 6.701290 4.838468 15 H 2.206382 2.572098 4.393747 5.651884 4.139400 11 12 13 14 15 11 H 0.000000 12 N 2.868999 0.000000 13 O 3.905589 1.219128 0.000000 14 O 2.890163 1.223228 2.221813 0.000000 15 H 2.538242 2.157618 3.004120 2.646531 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 -2.018863 -0.076691 0.747945 2 6 0 -1.090401 -1.244478 0.517600 3 6 0 0.223887 -1.155031 0.254179 4 6 0 0.903144 0.001005 0.171067 5 6 0 0.313530 1.192346 0.361395 6 6 0 -1.149263 1.257038 0.852324 7 1 0 -1.516585 2.121456 1.408593 8 1 0 0.879268 2.135875 0.283843 9 35 0 2.764163 -0.037171 -0.217833 10 1 0 0.764870 -2.104882 0.098140 11 1 0 -1.552980 -2.246090 0.562521 12 7 0 -3.051037 0.020707 -0.358682 13 8 0 -2.933955 1.075173 -0.959237 14 8 0 -3.880377 -0.872501 -0.461939 15 1 0 -2.540562 -0.216827 1.724179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9652517 0.4007015 0.3796218 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 718.1929946112 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= 5.80D-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) = -3010.56910421 A.U. after 17 cycles NFock= 17 Conv=0.89D-08 -V/T= 2.0020 ********************************************************************** 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 -- -485.57868 -63.56582 -57.38641 -57.38422 -57.38352 Alpha occ. eigenvalues -- -19.85145 -19.84758 -15.18970 -10.85382 -10.84305 Alpha occ. eigenvalues -- -10.83165 -10.79543 -10.78707 -10.75921 -9.22968 Alpha occ. eigenvalues -- -7.05282 -7.04459 -7.04212 -3.08686 -3.08433 Alpha occ. eigenvalues -- -3.08203 -3.07444 -3.07430 -1.54227 -1.36900 Alpha occ. eigenvalues -- -1.20661 -1.13326 -1.06940 -1.05267 -0.97105 Alpha occ. eigenvalues -- -0.92609 -0.88272 -0.82668 -0.82023 -0.79093 Alpha occ. eigenvalues -- -0.77494 -0.75081 -0.73872 -0.70288 -0.69802 Alpha occ. eigenvalues -- -0.66166 -0.62879 -0.61986 -0.57097 -0.56599 Alpha occ. eigenvalues -- -0.55844 -0.54002 -0.53420 -0.51663 Alpha virt. eigenvalues -- -0.32425 -0.21051 -0.19317 -0.15904 -0.09152 Alpha virt. eigenvalues -- -0.09100 -0.06297 -0.05515 -0.04555 -0.02127 Alpha virt. eigenvalues -- 0.00295 0.01843 0.02650 0.05172 0.06741 Alpha virt. eigenvalues -- 0.08673 0.08774 0.11163 0.11597 0.12252 Alpha virt. eigenvalues -- 0.14346 0.15276 0.15326 0.16553 0.17248 Alpha virt. eigenvalues -- 0.17742 0.18030 0.19371 0.20323 0.21045 Alpha virt. eigenvalues -- 0.22019 0.23780 0.24182 0.25352 0.26388 Alpha virt. eigenvalues -- 0.28570 0.28927 0.29311 0.30796 0.32130 Alpha virt. eigenvalues -- 0.32609 0.33885 0.34432 0.35343 0.37316 Alpha virt. eigenvalues -- 0.38162 0.39484 0.40861 0.41602 0.44134 Alpha virt. eigenvalues -- 0.44597 0.46323 0.46973 0.47876 0.49083 Alpha virt. eigenvalues -- 0.53334 0.54126 0.55276 0.55669 0.55868 Alpha virt. eigenvalues -- 0.57993 0.59664 0.61619 0.63001 0.64934 Alpha virt. eigenvalues -- 0.65676 0.66586 0.68755 0.69269 0.69890 Alpha virt. eigenvalues -- 0.71584 0.73678 0.75980 0.76947 0.79621 Alpha virt. eigenvalues -- 0.81674 0.83541 0.85968 0.87506 0.87731 Alpha virt. eigenvalues -- 0.89671 0.91538 0.93620 0.95079 0.95943 Alpha virt. eigenvalues -- 0.97583 0.98616 0.99670 1.01583 1.05553 Alpha virt. eigenvalues -- 1.06536 1.07317 1.09894 1.10616 1.12088 Alpha virt. eigenvalues -- 1.13533 1.16868 1.17712 1.20317 1.20687 Alpha virt. eigenvalues -- 1.23023 1.24461 1.27149 1.28545 1.29989 Alpha virt. eigenvalues -- 1.30342 1.32835 1.33450 1.34103 1.34972 Alpha virt. eigenvalues -- 1.36893 1.38306 1.38650 1.41763 1.44053 Alpha virt. eigenvalues -- 1.46082 1.47030 1.48801 1.50560 1.53093 Alpha virt. eigenvalues -- 1.55456 1.57523 1.59358 1.61192 1.62394 Alpha virt. eigenvalues -- 1.63964 1.65086 1.66420 1.67704 1.69494 Alpha virt. eigenvalues -- 1.71147 1.74580 1.79029 1.81571 1.86140 Alpha virt. eigenvalues -- 1.87338 1.89455 1.91047 1.94184 1.95571 Alpha virt. eigenvalues -- 1.99692 2.03291 2.05238 2.05911 2.06656 Alpha virt. eigenvalues -- 2.08631 2.09468 2.13130 2.15515 2.18270 Alpha virt. eigenvalues -- 2.19462 2.20126 2.22466 2.23280 2.24045 Alpha virt. eigenvalues -- 2.25550 2.28317 2.31358 2.35315 2.37430 Alpha virt. eigenvalues -- 2.41322 2.42115 2.45036 2.46987 2.49380 Alpha virt. eigenvalues -- 2.49985 2.51338 2.52002 2.53874 2.55554 Alpha virt. eigenvalues -- 2.57265 2.58932 2.59507 2.60016 2.62686 Alpha virt. eigenvalues -- 2.65503 2.67761 2.69191 2.71661 2.72708 Alpha virt. eigenvalues -- 2.75547 2.76801 2.78409 2.80716 2.81754 Alpha virt. eigenvalues -- 2.84176 2.84486 2.86247 2.87971 2.89852 Alpha virt. eigenvalues -- 2.90123 2.92471 2.94593 2.95639 2.96752 Alpha virt. eigenvalues -- 2.97346 2.99238 3.00553 3.02953 3.04662 Alpha virt. eigenvalues -- 3.04822 3.07065 3.09822 3.10603 3.12305 Alpha virt. eigenvalues -- 3.15109 3.15859 3.18366 3.20748 3.22935 Alpha virt. eigenvalues -- 3.23866 3.26826 3.27757 3.29843 3.32844 Alpha virt. eigenvalues -- 3.34682 3.36862 3.38277 3.41082 3.42962 Alpha virt. eigenvalues -- 3.43858 3.46554 3.47864 3.48630 3.51584 Alpha virt. eigenvalues -- 3.55400 3.56534 3.57504 3.60708 3.62165 Alpha virt. eigenvalues -- 3.65051 3.66113 3.67647 3.68614 3.69578 Alpha virt. eigenvalues -- 3.72221 3.73303 3.75909 3.77351 3.78326 Alpha virt. eigenvalues -- 3.80459 3.82936 3.84487 3.85433 3.86290 Alpha virt. eigenvalues -- 3.88537 3.89742 3.93324 3.94252 3.96799 Alpha virt. eigenvalues -- 3.98682 3.99642 4.04005 4.05278 4.05965 Alpha virt. eigenvalues -- 4.06569 4.08509 4.11588 4.14334 4.16190 Alpha virt. eigenvalues -- 4.16660 4.22382 4.26989 4.28126 4.31871 Alpha virt. eigenvalues -- 4.34280 4.36255 4.37947 4.40921 4.45102 Alpha virt. eigenvalues -- 4.46284 4.46622 4.49468 4.50443 4.51873 Alpha virt. eigenvalues -- 4.54593 4.60998 4.62172 4.64633 4.68129 Alpha virt. eigenvalues -- 4.71184 4.73934 4.76555 4.78480 4.81628 Alpha virt. eigenvalues -- 4.85158 4.88683 4.90930 4.93523 4.95873 Alpha virt. eigenvalues -- 4.98495 4.99857 5.00942 5.01571 5.02534 Alpha virt. eigenvalues -- 5.05419 5.16672 5.18220 5.19908 5.22976 Alpha virt. eigenvalues -- 5.32951 5.37256 5.40241 5.43193 5.44743 Alpha virt. eigenvalues -- 5.49615 5.55105 5.70952 5.84798 5.95740 Alpha virt. eigenvalues -- 6.06357 6.15046 6.17104 6.18670 6.22269 Alpha virt. eigenvalues -- 6.33577 6.36892 6.42970 6.55127 6.67935 Alpha virt. eigenvalues -- 6.72575 6.83464 6.90498 7.00763 7.33573 Alpha virt. eigenvalues -- 8.38222 8.99572 10.50107 11.57014 12.13177 Alpha virt. eigenvalues -- 12.30823 12.91174 13.41329 14.70665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192519 0.276310 -0.054525 -0.003034 -0.038987 0.298424 2 C 0.276310 5.062966 0.477880 -0.041536 -0.016039 -0.049441 3 C -0.054525 0.477880 5.105221 0.310860 -0.069845 -0.025331 4 C -0.003034 -0.041536 0.310860 4.951452 0.373691 -0.016226 5 C -0.038987 -0.016039 -0.069845 0.373691 5.108813 0.417289 6 C 0.298424 -0.049441 -0.025331 -0.016226 0.417289 5.028601 7 H -0.023064 0.002721 -0.000319 0.002404 -0.019684 0.398566 8 H 0.002244 -0.001061 0.006965 -0.044136 0.415367 -0.019703 9 Br -0.000884 0.006807 -0.082927 0.419690 -0.078067 0.004496 10 H 0.004320 -0.029310 0.419304 -0.047895 0.006448 -0.001003 11 H -0.026896 0.407978 -0.035992 0.005141 -0.001675 0.005673 12 N 0.248702 -0.024947 0.005185 -0.001664 0.001411 -0.036338 13 O -0.093058 0.001229 0.000001 0.000615 -0.002722 0.017536 14 O -0.061863 0.005938 0.001721 0.000039 -0.000047 0.005914 15 H 0.413927 -0.041132 0.002738 -0.002870 0.005058 -0.031206 7 8 9 10 11 12 1 C -0.023064 0.002244 -0.000884 0.004320 -0.026896 0.248702 2 C 0.002721 -0.001061 0.006807 -0.029310 0.407978 -0.024947 3 C -0.000319 0.006965 -0.082927 0.419304 -0.035992 0.005185 4 C 0.002404 -0.044136 0.419690 -0.047895 0.005141 -0.001664 5 C -0.019684 0.415367 -0.078067 0.006448 -0.001675 0.001411 6 C 0.398566 -0.019703 0.004496 -0.001003 0.005673 -0.036338 7 H 0.407516 -0.001905 -0.000072 0.000018 -0.000058 -0.000250 8 H -0.001905 0.444548 -0.002770 -0.000045 0.000016 -0.000035 9 Br -0.000072 -0.002770 34.564039 -0.004800 -0.000061 0.000032 10 H 0.000018 -0.000045 -0.004800 0.472065 -0.006687 -0.000036 11 H -0.000058 0.000016 -0.000061 -0.006687 0.445139 -0.002615 12 N -0.000250 -0.000035 0.000032 -0.000036 -0.002615 5.504400 13 O -0.000769 -0.000045 0.000003 0.000010 0.000317 0.454797 14 O 0.000060 0.000003 0.000000 -0.000004 0.004240 0.480340 15 H -0.001653 -0.000019 0.000052 -0.000049 -0.003315 -0.015950 13 14 15 1 C -0.093058 -0.061863 0.413927 2 C 0.001229 0.005938 -0.041132 3 C 0.000001 0.001721 0.002738 4 C 0.000615 0.000039 -0.002870 5 C -0.002722 -0.000047 0.005058 6 C 0.017536 0.005914 -0.031206 7 H -0.000769 0.000060 -0.001653 8 H -0.000045 0.000003 -0.000019 9 Br 0.000003 0.000000 0.000052 10 H 0.000010 -0.000004 -0.000049 11 H 0.000317 0.004240 -0.003315 12 N 0.454797 0.480340 -0.015950 13 O 7.924558 -0.086705 0.000217 14 O -0.086705 7.838034 -0.001599 15 H 0.000217 -0.001599 0.430476 Mulliken charges: 1 1 C -0.134135 2 C -0.038362 3 C -0.060935 4 C 0.093469 5 C -0.101010 6 C 0.002750 7 H 0.236489 8 H 0.200577 9 Br 0.174462 10 H 0.187664 11 H 0.208796 12 N 0.386967 13 O -0.215985 14 O -0.186070 15 H 0.245325 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111189 2 C 0.170434 3 C 0.126729 4 C 0.093469 5 C 0.099566 6 C 0.239239 9 Br 0.174462 12 N 0.386967 13 O -0.215985 14 O -0.186070 Electronic spatial extent (au): = 2544.8454 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0576 Y= 0.3131 Z= 4.1052 Tot= 4.1176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3987 YY= -55.3486 ZZ= -63.7855 XY= -0.6305 XZ= -10.7926 YZ= 3.0820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1122 YY= 2.1623 ZZ= -6.2745 XY= -0.6305 XZ= -10.7926 YZ= 3.0820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.2834 YYY= 0.3147 ZZZ= -5.5597 XYY= 17.8480 XXY= 4.2892 XXZ= 16.5068 XZZ= 12.1601 YZZ= 2.0995 YYZ= 6.7492 XYZ= -4.8471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2098.8825 YYYY= -303.1985 ZZZZ= -175.0577 XXXY= -30.9990 XXXZ= -94.3300 YYYX= 0.4236 YYYZ= 10.7271 ZZZX= -25.0427 ZZZY= 4.8570 XXYY= -423.5137 XXZZ= -377.5223 YYZZ= -86.9675 XXYZ= 9.6242 YYXZ= -19.0162 ZZXY= -2.3561 N-N= 7.181929946112D+02 E-N=-8.588835132005D+03 KE= 3.004644880418D+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 0.047256663 0.040381083 0.013425573 2 6 -0.026421385 -0.006713039 -0.003372375 3 6 -0.075307824 0.003010961 0.056284581 4 6 0.066478404 -0.007808643 0.020556134 5 6 -0.039532234 0.019581134 -0.129585129 6 6 0.034097212 -0.019228543 0.085161171 7 1 0.000709377 -0.013654943 0.000983763 8 1 -0.015191798 0.004017758 0.002325462 9 35 -0.019232928 -0.000433429 -0.015954334 10 1 0.002359212 0.000819656 -0.013836132 11 1 0.010906957 -0.004507749 -0.007331372 12 7 -0.015212820 -0.001771601 -0.015815552 13 8 -0.024910953 -0.006410231 0.009473483 14 8 0.050077371 0.005758795 -0.004758427 15 1 0.003924747 -0.013041210 0.002443154 ------------------------------------------------------------------- Cartesian Forces: Max 0.129585129 RMS 0.033836141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108064679 RMS 0.020441551 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 0.00261 0.00265 0.00569 0.01478 Eigenvalues --- 0.01538 0.01617 0.02696 0.02837 0.02842 Eigenvalues --- 0.05307 0.05803 0.06588 0.14933 0.15882 Eigenvalues --- 0.15908 0.16000 0.16001 0.18173 0.19533 Eigenvalues --- 0.21828 0.23215 0.24074 0.25000 0.25000 Eigenvalues --- 0.25000 0.27669 0.30715 0.30778 0.32001 Eigenvalues --- 0.33223 0.33224 0.33367 0.34629 0.53133 Eigenvalues --- 0.53728 0.56489 0.93967 0.95771 RFO step: Lambda=-7.65656258D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.05687002 RMS(Int)= 0.00183081 Iteration 2 RMS(Cart)= 0.00220348 RMS(Int)= 0.00046957 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00046957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85269 -0.00912 0.00000 -0.02165 -0.02101 2.83168 R2 3.01524 -0.03700 0.00000 -0.09017 -0.08975 2.92549 R3 2.86560 0.00223 0.00000 0.00399 0.00399 2.86959 R4 2.10841 -0.01298 0.00000 -0.02246 -0.02246 2.08595 R5 2.53867 -0.00737 0.00000 -0.00622 -0.00599 2.53268 R6 2.08661 -0.01296 0.00000 -0.02176 -0.02176 2.06484 R7 2.53865 0.07301 0.00000 0.08354 0.08314 2.62179 R8 2.08661 -0.01404 0.00000 -0.02358 -0.02358 2.06303 R9 2.53756 0.04784 0.00000 0.05535 0.05469 2.59225 R10 3.59351 -0.02498 0.00000 -0.06639 -0.06639 3.52712 R11 2.91836 -0.10806 0.00000 -0.20941 -0.20973 2.70863 R12 2.08412 -0.01508 0.00000 -0.02523 -0.02523 2.05889 R13 2.06281 -0.00628 0.00000 -0.01019 -0.01019 2.05262 R14 2.30382 -0.01898 0.00000 -0.01259 -0.01259 2.29122 R15 2.31157 -0.05035 0.00000 -0.03400 -0.03400 2.27756 A1 1.89801 0.02708 0.00000 0.05784 0.05848 1.95649 A2 1.93583 -0.00953 0.00000 -0.02418 -0.02458 1.91124 A3 1.90068 -0.00431 0.00000 0.00337 0.00258 1.90327 A4 1.94445 -0.01412 0.00000 -0.02813 -0.02779 1.91666 A5 1.87820 -0.00102 0.00000 0.00675 0.00539 1.88359 A6 1.90533 0.00228 0.00000 -0.01407 -0.01405 1.89128 A7 2.18968 -0.01426 0.00000 -0.04033 -0.03944 2.15024 A8 2.02400 0.00523 0.00000 0.01464 0.01419 2.03820 A9 2.06943 0.00903 0.00000 0.02564 0.02518 2.09461 A10 2.17013 -0.02757 0.00000 -0.05133 -0.05147 2.11866 A11 2.03728 0.01403 0.00000 0.02638 0.02645 2.06373 A12 2.07577 0.01354 0.00000 0.02494 0.02501 2.10078 A13 2.13256 0.00041 0.00000 0.01761 0.01656 2.14912 A14 2.08313 -0.00082 0.00000 -0.01010 -0.00957 2.07356 A15 2.06748 0.00041 0.00000 -0.00751 -0.00699 2.06049 A16 2.09223 -0.00530 0.00000 -0.00878 -0.00991 2.08232 A17 2.12211 0.00654 0.00000 0.01552 0.01601 2.13813 A18 2.06281 -0.00091 0.00000 -0.00534 -0.00483 2.05798 A19 2.04926 0.02158 0.00000 0.03360 0.03379 2.08305 A20 2.10815 -0.01019 0.00000 -0.01255 -0.01275 2.09540 A21 2.11052 -0.01054 0.00000 -0.01666 -0.01703 2.09350 A22 1.92802 0.02871 0.00000 0.06151 0.06085 1.98887 A23 2.06712 -0.01189 0.00000 -0.02382 -0.02447 2.04264 A24 2.28512 -0.01622 0.00000 -0.03291 -0.03357 2.25155 D1 -0.15152 0.00822 0.00000 0.02751 0.02726 -0.12426 D2 3.00282 0.00768 0.00000 0.03217 0.03223 3.03505 D3 1.99253 0.00258 0.00000 0.01552 0.01496 2.00749 D4 -1.13632 0.00205 0.00000 0.02018 0.01993 -1.11639 D5 -2.19353 -0.00326 0.00000 -0.01466 -0.01541 -2.20893 D6 0.96081 -0.00379 0.00000 -0.00999 -0.01043 0.95038 D7 0.26407 -0.00204 0.00000 -0.02324 -0.02439 0.23968 D8 -2.69243 -0.00610 0.00000 -0.04798 -0.04891 -2.74134 D9 -1.87478 0.00070 0.00000 -0.01392 -0.01421 -1.88899 D10 1.45191 -0.00336 0.00000 -0.03865 -0.03872 1.41319 D11 2.32038 0.00686 0.00000 0.01560 0.01546 2.33584 D12 -0.63612 0.00280 0.00000 -0.00914 -0.00905 -0.64517 D13 -2.05843 -0.00642 0.00000 0.00613 0.00580 -2.05264 D14 1.15637 -0.01315 0.00000 -0.05215 -0.05249 1.10388 D15 0.05852 0.01182 0.00000 0.04384 0.04425 0.10277 D16 -3.00986 0.00509 0.00000 -0.01444 -0.01404 -3.02389 D17 2.13039 0.00338 0.00000 0.02603 0.02596 2.15635 D18 -0.93799 -0.00335 0.00000 -0.03226 -0.03233 -0.97032 D19 0.01160 -0.00194 0.00000 -0.00863 -0.00874 0.00286 D20 -3.12954 -0.00189 0.00000 -0.00517 -0.00497 -3.13451 D21 3.14014 -0.00142 0.00000 -0.01349 -0.01396 3.12619 D22 -0.00099 -0.00138 0.00000 -0.01004 -0.01019 -0.01118 D23 0.01146 -0.00144 0.00000 0.00018 0.00057 0.01203 D24 -3.13686 -0.00044 0.00000 0.00004 0.00033 -3.13652 D25 -3.13060 -0.00149 0.00000 -0.00335 -0.00328 -3.13388 D26 0.00427 -0.00049 0.00000 -0.00349 -0.00351 0.00076 D27 0.12753 -0.00196 0.00000 -0.01427 -0.01406 0.11347 D28 -3.13401 0.00127 0.00000 -0.00092 -0.00104 -3.13505 D29 -3.00740 -0.00295 0.00000 -0.01412 -0.01381 -3.02121 D30 0.01424 0.00029 0.00000 -0.00077 -0.00079 0.01345 D31 -0.27456 0.00606 0.00000 0.03189 0.03150 -0.24306 D32 2.68167 0.01017 0.00000 0.05713 0.05646 2.73813 D33 2.98294 0.00241 0.00000 0.01755 0.01763 3.00057 D34 -0.34401 0.00652 0.00000 0.04279 0.04259 -0.30142 Item Value Threshold Converged? Maximum Force 0.108065 0.000450 NO RMS Force 0.020442 0.000300 NO Maximum Displacement 0.162999 0.001800 NO RMS Displacement 0.058187 0.001200 NO Predicted change in Energy=-3.879699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053244 0.028109 0.031872 2 6 0 -0.031928 0.001925 1.527682 3 6 0 1.046007 -0.007497 2.324054 4 6 0 2.330967 0.010092 1.801154 5 6 0 2.592260 0.051761 0.455153 6 6 0 1.506637 0.220353 -0.465435 7 1 0 1.693683 0.623894 -1.456395 8 1 0 3.605783 0.059233 0.055441 9 35 0 3.780650 -0.012921 2.976573 10 1 0 0.890062 -0.033602 3.404254 11 1 0 -1.033574 -0.026913 1.963338 12 7 0 -0.517124 -1.261701 -0.531130 13 8 0 0.287222 -1.928323 -1.146525 14 8 0 -1.685211 -1.478618 -0.328377 15 1 0 -0.550185 0.870446 -0.348651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498461 0.000000 3 C 2.498188 1.340239 0.000000 4 C 2.884216 2.378681 1.387391 0.000000 5 C 2.574165 2.835341 2.426355 1.371761 0.000000 6 C 1.548102 2.527331 2.836432 2.420982 1.433347 7 H 2.293673 3.502755 3.887150 3.375575 2.188332 8 H 3.552753 3.924756 3.421039 2.162194 1.089520 9 Br 4.750421 4.078634 2.811420 1.866473 2.788191 10 H 3.475203 2.091136 1.091711 2.155933 3.406165 11 H 2.216926 1.092668 2.110723 3.368650 3.927783 12 N 1.518520 2.463914 3.488335 3.894692 3.516561 13 O 2.295864 3.313472 4.038594 4.077150 3.435012 14 O 2.328569 2.893148 4.081561 4.783392 4.610069 15 H 1.103836 2.131558 3.234496 3.696336 3.345340 6 7 8 9 10 6 C 0.000000 7 H 1.086201 0.000000 8 H 2.168798 2.502122 0.000000 9 Br 4.131945 4.940868 2.927251 0.000000 10 H 3.926723 4.970314 4.312575 2.922129 0.000000 11 H 3.523173 4.422222 5.017083 4.919715 2.403468 12 N 2.509264 3.049467 4.368900 5.686325 4.356105 13 O 2.562745 2.930523 4.050672 5.733475 4.966183 14 O 3.618450 4.136412 5.523306 6.553365 4.759479 15 H 2.160271 2.514523 4.253636 5.531146 4.120183 11 12 13 14 15 11 H 0.000000 12 N 2.830864 0.000000 13 O 3.876997 1.212463 0.000000 14 O 2.789989 1.205234 2.182221 0.000000 15 H 2.526699 2.140196 3.028359 2.608984 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 -1.941433 -0.092354 0.758148 2 6 0 -1.100345 -1.301154 0.481093 3 6 0 0.210745 -1.236627 0.210686 4 6 0 0.882059 -0.023032 0.173516 5 6 0 0.270555 1.179977 0.419604 6 6 0 -1.090670 1.196329 0.868249 7 1 0 -1.471233 2.054447 1.414728 8 1 0 0.806552 2.127781 0.381802 9 35 0 2.706890 -0.016319 -0.218486 10 1 0 0.744209 -2.168653 0.014276 11 1 0 -1.609542 -2.267879 0.490376 12 7 0 -2.977513 0.067095 -0.340494 13 8 0 -2.866860 1.093551 -0.976270 14 8 0 -3.793634 -0.812266 -0.455651 15 1 0 -2.470072 -0.233317 1.716858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9365915 0.4183954 0.3953350 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 727.2132627572 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= 5.34D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.015395 -0.000053 0.000671 Ang= -1.77 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) = -3010.61002876 A.U. after 16 cycles NFock= 16 Conv=0.56D-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 0.036147998 0.028995104 0.005241650 2 6 -0.014978221 -0.005550320 -0.006539967 3 6 -0.029972178 0.002768874 0.027676859 4 6 0.032161975 -0.008838105 0.020270976 5 6 -0.032213200 0.013252185 -0.078575286 6 6 0.019473703 -0.007771280 0.053759748 7 1 -0.001218201 -0.012761944 -0.002434594 8 1 -0.004709956 0.003960183 0.005215245 9 35 -0.012128004 0.000083474 -0.008669097 10 1 0.003888175 0.000761717 -0.006557880 11 1 0.004807459 -0.003581479 -0.003818658 12 7 -0.007725307 -0.009384191 -0.011446411 13 8 -0.012508947 0.002194557 0.006350664 14 8 0.019722957 0.003721490 -0.001010240 15 1 -0.000748252 -0.007850266 0.000536994 ------------------------------------------------------------------- Cartesian Forces: Max 0.078575286 RMS 0.019943739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061099489 RMS 0.010699356 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= -4.09D-02 DEPred=-3.88D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 1.0003D+00 Trust test= 1.05D+00 RLast= 3.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00254 0.00526 0.01447 Eigenvalues --- 0.01548 0.01608 0.02685 0.02837 0.02842 Eigenvalues --- 0.05025 0.06172 0.06395 0.15342 0.15546 Eigenvalues --- 0.15978 0.15999 0.16159 0.18056 0.19656 Eigenvalues --- 0.21668 0.21976 0.23527 0.24895 0.25000 Eigenvalues --- 0.25340 0.26747 0.30654 0.30953 0.32050 Eigenvalues --- 0.33215 0.33246 0.33477 0.34640 0.51875 Eigenvalues --- 0.53679 0.58145 0.93887 0.95693 RFO step: Lambda=-1.04822649D-02 EMin= 2.30006475D-03 Quartic linear search produced a step of 0.86542. Iteration 1 RMS(Cart)= 0.09010586 RMS(Int)= 0.01368342 Iteration 2 RMS(Cart)= 0.01561361 RMS(Int)= 0.00470292 Iteration 3 RMS(Cart)= 0.00014799 RMS(Int)= 0.00470050 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00470050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83168 -0.00475 -0.01818 -0.00504 -0.02194 2.80974 R2 2.92549 -0.02420 -0.07767 -0.04893 -0.12571 2.79978 R3 2.86959 0.00538 0.00345 0.02542 0.02888 2.89846 R4 2.08595 -0.00576 -0.01944 0.00086 -0.01858 2.06736 R5 2.53268 0.00094 -0.00518 0.01266 0.00790 2.54059 R6 2.06484 -0.00584 -0.01883 0.00023 -0.01861 2.04624 R7 2.62179 0.02813 0.07195 -0.00945 0.06162 2.68341 R8 2.06303 -0.00706 -0.02040 -0.00375 -0.02416 2.03888 R9 2.59225 0.02835 0.04733 0.02651 0.07253 2.66479 R10 3.52712 -0.01488 -0.05745 -0.02442 -0.08187 3.44525 R11 2.70863 -0.06110 -0.18150 -0.06854 -0.25059 2.45805 R12 2.05889 -0.00627 -0.02183 0.00307 -0.01876 2.04013 R13 2.05262 -0.00273 -0.00882 0.00053 -0.00829 2.04433 R14 2.29122 -0.01274 -0.01090 -0.00944 -0.02034 2.27089 R15 2.27756 -0.01995 -0.02943 0.00155 -0.02787 2.24969 A1 1.95649 0.01319 0.05061 0.00363 0.05442 2.01091 A2 1.91124 -0.00673 -0.02127 -0.02674 -0.04956 1.86168 A3 1.90327 -0.00087 0.00224 0.01561 0.01432 1.91759 A4 1.91666 -0.00458 -0.02405 0.01896 -0.00272 1.91394 A5 1.88359 0.00016 0.00467 0.02890 0.02981 1.91341 A6 1.89128 -0.00145 -0.01216 -0.04130 -0.05343 1.83785 A7 2.15024 -0.00637 -0.03414 0.00138 -0.03149 2.11875 A8 2.03820 0.00159 0.01228 -0.00756 0.00411 2.04231 A9 2.09461 0.00478 0.02179 0.00621 0.02732 2.12193 A10 2.11866 -0.01422 -0.04454 -0.00886 -0.05426 2.06440 A11 2.06373 0.01012 0.02289 0.03578 0.05909 2.12282 A12 2.10078 0.00410 0.02165 -0.02688 -0.00482 2.09597 A13 2.14912 -0.00253 0.01433 -0.01645 -0.00484 2.14428 A14 2.07356 -0.00034 -0.00828 -0.00124 -0.00841 2.06515 A15 2.06049 0.00287 -0.00605 0.01748 0.01249 2.07299 A16 2.08232 -0.00106 -0.00858 0.01769 0.00660 2.08892 A17 2.13813 -0.00197 0.01386 -0.05690 -0.04209 2.09604 A18 2.05798 0.00322 -0.00418 0.04086 0.03771 2.09568 A19 2.08305 0.01222 0.02924 0.02171 0.04860 2.13165 A20 2.09540 -0.00774 -0.01103 -0.02510 -0.03898 2.05642 A21 2.09350 -0.00394 -0.01474 0.01882 0.00121 2.09471 A22 1.98887 0.01045 0.05266 -0.02338 0.00824 1.99711 A23 2.04264 -0.00667 -0.02118 -0.00912 -0.05135 1.99129 A24 2.25155 -0.00374 -0.02905 0.02622 -0.02585 2.22570 D1 -0.12426 0.00480 0.02359 0.03972 0.06180 -0.06246 D2 3.03505 0.00478 0.02789 0.03736 0.06464 3.09968 D3 2.00749 0.00313 0.01295 0.04752 0.05847 2.06596 D4 -1.11639 0.00311 0.01725 0.04516 0.06131 -1.05508 D5 -2.20893 -0.00307 -0.01333 -0.00892 -0.02479 -2.23372 D6 0.95038 -0.00309 -0.00903 -0.01128 -0.02195 0.92842 D7 0.23968 -0.00313 -0.02111 -0.08103 -0.10595 0.13372 D8 -2.74134 -0.00662 -0.04232 -0.19224 -0.23609 -2.97742 D9 -1.88899 -0.00027 -0.01230 -0.06275 -0.07733 -1.96632 D10 1.41319 -0.00376 -0.03351 -0.17397 -0.20746 1.20572 D11 2.33584 0.00393 0.01338 -0.04049 -0.02868 2.30717 D12 -0.64517 0.00044 -0.00783 -0.15170 -0.15881 -0.80398 D13 -2.05264 -0.00407 0.00502 -0.19812 -0.19003 -2.24266 D14 1.10388 -0.00630 -0.04543 0.20312 0.15510 1.25898 D15 0.10277 0.00493 0.03830 -0.19881 -0.15688 -0.05411 D16 -3.02389 0.00270 -0.01215 0.20242 0.18824 -2.83565 D17 2.15635 0.00169 0.02247 -0.17735 -0.15309 2.00326 D18 -0.97032 -0.00054 -0.02798 0.22389 0.19204 -0.77828 D19 0.00286 -0.00105 -0.00756 -0.00086 -0.00973 -0.00687 D20 -3.13451 -0.00098 -0.00430 -0.01003 -0.01420 3.13448 D21 3.12619 -0.00107 -0.01208 0.00143 -0.01296 3.11323 D22 -0.01118 -0.00099 -0.00882 -0.00773 -0.01743 -0.02861 D23 0.01203 -0.00023 0.00049 0.00523 0.00678 0.01882 D24 -3.13652 -0.00053 0.00029 -0.03060 -0.02891 3.11776 D25 -3.13388 -0.00029 -0.00283 0.01473 0.01134 -3.12254 D26 0.00076 -0.00060 -0.00304 -0.02109 -0.02435 -0.02359 D27 0.11347 -0.00221 -0.01216 -0.05246 -0.06310 0.05037 D28 -3.13505 0.00015 -0.00090 -0.03135 -0.03268 3.11545 D29 -3.02121 -0.00190 -0.01195 -0.01681 -0.02718 -3.04839 D30 0.01345 0.00046 -0.00069 0.00429 0.00324 0.01669 D31 -0.24306 0.00457 0.02726 0.08908 0.11493 -0.12813 D32 2.73813 0.00770 0.04886 0.19606 0.24424 2.98237 D33 3.00057 0.00263 0.01526 0.07487 0.08940 3.08997 D34 -0.30142 0.00576 0.03686 0.18185 0.21870 -0.08272 Item Value Threshold Converged? Maximum Force 0.061099 0.000450 NO RMS Force 0.010699 0.000300 NO Maximum Displacement 0.474062 0.001800 NO RMS Displacement 0.095425 0.001200 NO Predicted change in Energy=-2.455681D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127003 0.029521 0.080720 2 6 0 -0.036272 -0.027503 1.557478 3 6 0 1.026956 -0.024964 2.380284 4 6 0 2.323694 0.025348 1.803800 5 6 0 2.540113 0.094763 0.412093 6 6 0 1.522930 0.171581 -0.394982 7 1 0 1.680137 0.373032 -1.446182 8 1 0 3.545291 0.155495 0.022932 9 35 0 3.765199 0.067069 2.919236 10 1 0 0.912658 -0.059699 3.452579 11 1 0 -1.047895 -0.090879 1.938403 12 7 0 -0.479974 -1.263003 -0.479198 13 8 0 0.242813 -1.869852 -1.223105 14 8 0 -1.668827 -1.302320 -0.430899 15 1 0 -0.485332 0.837649 -0.330150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486851 0.000000 3 C 2.469996 1.344422 0.000000 4 C 2.791858 2.373374 1.419998 0.000000 5 C 2.436630 2.822165 2.485509 1.410144 0.000000 6 C 1.481582 2.506560 2.826078 2.344621 1.300743 7 H 2.204916 3.482593 3.902164 3.331281 2.066441 8 H 3.421096 3.900758 3.454227 2.163500 1.079591 9 Br 4.614656 4.039122 2.792296 1.823150 2.790586 10 H 3.463329 2.119649 1.078929 2.171802 3.452104 11 H 2.201333 1.082821 2.122407 3.376276 3.903574 12 N 1.533801 2.423093 3.461244 3.838291 3.429118 13 O 2.306727 3.347205 4.123457 4.133279 3.436738 14 O 2.293591 2.871243 4.098979 4.764116 4.514161 15 H 1.094002 2.124449 3.221423 3.619973 3.202518 6 7 8 9 10 6 C 0.000000 7 H 1.081813 0.000000 8 H 2.065152 2.384201 0.000000 9 Br 4.002840 4.847470 2.905986 0.000000 10 H 3.902517 4.977362 4.328919 2.904740 0.000000 11 H 3.481768 4.371817 4.982679 4.914556 2.477392 12 N 2.465105 2.877107 4.297328 5.598208 4.341225 13 O 2.547928 2.673236 4.069520 5.772161 5.058395 14 O 3.515819 3.879840 5.433066 6.528956 4.825927 15 H 2.116829 2.480050 4.103160 5.405489 4.131422 11 12 13 14 15 11 H 0.000000 12 N 2.746125 0.000000 13 O 3.850429 1.201701 0.000000 14 O 2.732533 1.190483 2.145705 0.000000 15 H 2.514950 2.105940 2.942470 2.447505 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 -1.841271 -0.113154 0.708872 2 6 0 -1.077873 -1.346162 0.380790 3 6 0 0.238317 -1.303769 0.110020 4 6 0 0.890210 -0.042513 0.135728 5 6 0 0.221890 1.157821 0.453617 6 6 0 -1.033164 1.125729 0.793824 7 1 0 -1.512174 2.015579 1.179876 8 1 0 0.766844 2.089300 0.483414 9 35 0 2.682467 0.011752 -0.194036 10 1 0 0.797262 -2.196946 -0.122150 11 1 0 -1.633326 -2.275177 0.350708 12 7 0 -2.912645 0.043053 -0.377546 13 8 0 -2.937183 1.125302 -0.899293 14 8 0 -3.801615 -0.744991 -0.300283 15 1 0 -2.394712 -0.255645 1.641738 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0950561 0.4268469 0.3999264 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 735.9116316283 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= 4.35D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.014632 -0.002261 -0.001916 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) = -3010.61749179 A.U. after 17 cycles NFock= 17 Conv=0.64D-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 0.011533917 0.007148786 0.022458685 2 6 -0.002534444 0.000402700 -0.003808938 3 6 0.000037481 0.001189584 0.001411817 4 6 0.001580280 -0.001087541 0.013723575 5 6 0.044122997 0.002118904 0.019751057 6 6 -0.039799082 0.002299442 -0.033029422 7 1 -0.002027097 -0.005214857 -0.001911171 8 1 0.002384236 0.001203542 0.003157714 9 35 0.000381223 -0.001262577 0.000049543 10 1 0.000847776 -0.000491805 0.000996473 11 1 -0.000761551 -0.001798309 -0.000009400 12 7 -0.007540458 0.031435109 -0.054843273 13 8 0.006554622 -0.017929138 0.012737465 14 8 -0.011551816 -0.014810443 0.020292768 15 1 -0.003228085 -0.003203397 -0.000976891 ------------------------------------------------------------------- Cartesian Forces: Max 0.054843273 RMS 0.015882866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055174797 RMS 0.008854981 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= -7.46D-03 DEPred=-2.46D-02 R= 3.04D-01 Trust test= 3.04D-01 RLast= 7.76D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00243 0.00438 0.01329 0.01510 Eigenvalues --- 0.01555 0.01665 0.02697 0.02838 0.02856 Eigenvalues --- 0.04636 0.06061 0.06725 0.14868 0.15970 Eigenvalues --- 0.15998 0.16003 0.16612 0.18066 0.19607 Eigenvalues --- 0.21993 0.22356 0.23580 0.24946 0.25008 Eigenvalues --- 0.26037 0.29312 0.30668 0.32023 0.33187 Eigenvalues --- 0.33231 0.33400 0.34629 0.39009 0.49551 Eigenvalues --- 0.53785 0.58664 0.94392 0.95677 RFO step: Lambda=-2.53403741D-02 EMin= 2.29338207D-03 Quartic linear search produced a step of -0.36484. Iteration 1 RMS(Cart)= 0.05802017 RMS(Int)= 0.03227782 Iteration 2 RMS(Cart)= 0.03059989 RMS(Int)= 0.01203868 Iteration 3 RMS(Cart)= 0.00206634 RMS(Int)= 0.01182762 Iteration 4 RMS(Cart)= 0.00004239 RMS(Int)= 0.01182756 Iteration 5 RMS(Cart)= 0.00000189 RMS(Int)= 0.01182756 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.01182756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80974 0.00165 0.00801 -0.01592 -0.00814 2.80161 R2 2.79978 0.00252 0.04586 -0.09506 -0.04949 2.75030 R3 2.89846 0.01401 -0.01054 0.05036 0.03983 2.93829 R4 2.06736 -0.00019 0.00678 -0.01420 -0.00742 2.05995 R5 2.54059 0.00761 -0.00288 0.01498 0.01215 2.55274 R6 2.04624 0.00081 0.00679 -0.01246 -0.00568 2.04056 R7 2.68341 0.00264 -0.02248 0.04680 0.02460 2.70801 R8 2.03888 0.00091 0.00881 -0.01680 -0.00799 2.03089 R9 2.66479 0.01084 -0.02646 0.06858 0.04234 2.70713 R10 3.44525 0.00030 0.02987 -0.06455 -0.03468 3.41057 R11 2.45805 0.05517 0.09142 -0.08146 0.00991 2.46796 R12 2.04013 0.00115 0.00685 -0.01171 -0.00487 2.03526 R13 2.04433 0.00059 0.00303 -0.00513 -0.00210 2.04223 R14 2.27089 0.00509 0.00742 -0.01262 -0.00520 2.26569 R15 2.24969 0.01286 0.01017 -0.01110 -0.00093 2.24876 A1 2.01091 -0.00038 -0.01985 0.04356 0.02328 2.03419 A2 1.86168 -0.00003 0.01808 -0.03804 -0.01974 1.84194 A3 1.91759 0.00058 -0.00522 0.01544 0.00999 1.92758 A4 1.91394 0.00228 0.00099 0.00628 0.00693 1.92086 A5 1.91341 0.00172 -0.01088 0.03545 0.02500 1.93841 A6 1.83785 -0.00463 0.01949 -0.07597 -0.05651 1.78134 A7 2.11875 0.00701 0.01149 -0.01168 -0.00051 2.11824 A8 2.04231 -0.00375 -0.00150 -0.00447 -0.00587 2.03644 A9 2.12193 -0.00327 -0.00997 0.01589 0.00607 2.12800 A10 2.06440 0.00539 0.01980 -0.02996 -0.00996 2.05444 A11 2.12282 -0.00173 -0.02156 0.04401 0.02235 2.14517 A12 2.09597 -0.00366 0.00176 -0.01405 -0.01240 2.08357 A13 2.14428 -0.00229 0.00176 -0.00793 -0.00576 2.13852 A14 2.06515 0.00139 0.00307 -0.00433 -0.00138 2.06377 A15 2.07299 0.00093 -0.00456 0.01185 0.00718 2.08017 A16 2.08892 -0.00566 -0.00241 -0.00667 -0.00917 2.07975 A17 2.09604 -0.00089 0.01536 -0.04008 -0.02484 2.07120 A18 2.09568 0.00663 -0.01376 0.04952 0.03567 2.13136 A19 2.13165 -0.00388 -0.01773 0.02552 0.00800 2.13965 A20 2.05642 -0.00052 0.01422 -0.03653 -0.02130 2.03512 A21 2.09471 0.00440 -0.00044 0.01314 0.01370 2.10841 A22 1.99711 0.01059 -0.00300 0.09740 0.03721 2.03432 A23 1.99129 0.00699 0.01874 0.04447 0.00594 1.99723 A24 2.22570 -0.00416 0.00943 0.04723 -0.00269 2.22302 D1 -0.06246 0.00018 -0.02255 0.05609 0.03411 -0.02835 D2 3.09968 0.00072 -0.02358 0.07022 0.04711 -3.13640 D3 2.06596 0.00284 -0.02133 0.06408 0.04317 2.10913 D4 -1.05508 0.00337 -0.02237 0.07820 0.05616 -0.99892 D5 -2.23372 -0.00231 0.00904 -0.03723 -0.02782 -2.26154 D6 0.92842 -0.00177 0.00801 -0.02310 -0.01482 0.91360 D7 0.13372 -0.00205 0.03866 -0.11042 -0.07132 0.06240 D8 -2.97742 -0.00223 0.08614 -0.19132 -0.10518 -3.08260 D9 -1.96632 -0.00347 0.02821 -0.09563 -0.06703 -2.03335 D10 1.20572 -0.00366 0.07569 -0.17652 -0.10089 1.10483 D11 2.30717 -0.00016 0.01046 -0.02781 -0.01687 2.29030 D12 -0.80398 -0.00034 0.05794 -0.10870 -0.05073 -0.85471 D13 -2.24266 0.01448 0.06933 0.19676 0.26170 -1.98096 D14 1.25898 -0.01777 -0.05659 -0.28241 -0.33392 0.92505 D15 -0.05411 0.01541 0.05724 0.22948 0.28168 0.22758 D16 -2.83565 -0.01684 -0.06868 -0.24969 -0.31394 3.13359 D17 2.00326 0.01602 0.05585 0.23249 0.28356 2.28682 D18 -0.77828 -0.01623 -0.07006 -0.24668 -0.31206 -1.09034 D19 -0.00687 -0.00006 0.00355 -0.00645 -0.00225 -0.00912 D20 3.13448 0.00042 0.00518 -0.00232 0.00318 3.13765 D21 3.11323 -0.00061 0.00473 -0.02148 -0.01608 3.09715 D22 -0.02861 -0.00013 0.00636 -0.01735 -0.01065 -0.03926 D23 0.01882 -0.00031 -0.00248 0.00269 0.00022 0.01904 D24 3.11776 0.00073 0.01055 -0.00861 0.00162 3.11937 D25 -3.12254 -0.00079 -0.00414 -0.00138 -0.00502 -3.12755 D26 -0.02359 0.00025 0.00888 -0.01268 -0.00362 -0.02721 D27 0.05037 -0.00111 0.02302 -0.06024 -0.03737 0.01300 D28 3.11545 0.00033 0.01192 -0.01650 -0.00491 3.11053 D29 -3.04839 -0.00217 0.00992 -0.04851 -0.03858 -3.08696 D30 0.01669 -0.00072 -0.00118 -0.00477 -0.00612 0.01057 D31 -0.12813 0.00214 -0.04193 0.11530 0.07353 -0.05460 D32 2.98237 0.00224 -0.08911 0.19709 0.10818 3.09054 D33 3.08997 0.00104 -0.03262 0.07555 0.04267 3.13264 D34 -0.08272 0.00114 -0.07979 0.15734 0.07732 -0.00540 Item Value Threshold Converged? Maximum Force 0.055175 0.000450 NO RMS Force 0.008855 0.000300 NO Maximum Displacement 0.383233 0.001800 NO RMS Displacement 0.079744 0.001200 NO Predicted change in Energy=-2.713984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157499 0.092105 0.048892 2 6 0 -0.041188 -0.024504 1.513428 3 6 0 1.007037 -0.055608 2.364933 4 6 0 2.323682 0.016567 1.803886 5 6 0 2.555157 0.141649 0.395704 6 6 0 1.532521 0.207363 -0.413928 7 1 0 1.675501 0.349056 -1.475717 8 1 0 3.570054 0.219829 0.043802 9 35 0 3.733649 0.011424 2.930500 10 1 0 0.891613 -0.135960 3.430394 11 1 0 -1.060277 -0.115128 1.858756 12 7 0 -0.507024 -1.173178 -0.563570 13 8 0 0.226367 -1.962588 -1.089359 14 8 0 -1.635307 -1.347862 -0.228101 15 1 0 -0.460790 0.893074 -0.356614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482546 0.000000 3 C 2.471353 1.350853 0.000000 4 C 2.788917 2.382994 1.433017 0.000000 5 C 2.423118 2.831594 2.512658 1.432550 0.000000 6 C 1.455394 2.499004 2.840309 2.362422 1.305990 7 H 2.166745 3.467212 3.919336 3.359535 2.078227 8 H 3.414948 3.906478 3.468800 2.166253 1.077015 9 Br 4.593368 4.032218 2.785458 1.804798 2.798391 10 H 3.467780 2.134783 1.074702 2.172467 3.471856 11 H 2.191240 1.079818 2.129213 3.386965 3.908686 12 N 1.554877 2.418755 3.481017 3.877272 3.467843 13 O 2.349919 3.256110 4.022207 4.084929 3.472246 14 O 2.316114 2.706550 3.921190 4.654485 4.490854 15 H 1.090076 2.124870 3.234399 3.631708 3.197899 6 7 8 9 10 6 C 0.000000 7 H 1.080702 0.000000 8 H 2.088352 2.432070 0.000000 9 Br 4.008561 4.874907 2.898832 0.000000 10 H 3.912473 4.991958 4.332394 2.889427 0.000000 11 H 3.462903 4.338048 4.984598 4.913897 2.506064 12 N 2.467393 2.812939 4.351084 5.620954 4.357036 13 O 2.621246 2.755532 4.150570 5.688323 4.920090 14 O 3.533892 3.923969 5.443103 6.375744 4.608537 15 H 2.108737 2.472264 4.106250 5.401458 4.150823 11 12 13 14 15 11 H 0.000000 12 N 2.700597 0.000000 13 O 3.709440 1.198951 0.000000 14 O 2.491037 1.189991 2.141375 0.000000 15 H 2.506735 2.077105 3.027194 2.533338 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 -1.828751 -0.006054 0.781744 2 6 0 -1.116943 -1.269147 0.472123 3 6 0 0.200431 -1.278814 0.173400 4 6 0 0.888576 -0.021984 0.154102 5 6 0 0.237868 1.217264 0.459129 6 6 0 -1.027553 1.208957 0.782009 7 1 0 -1.533106 2.121973 1.062604 8 1 0 0.821618 2.122345 0.454134 9 35 0 2.656486 -0.021677 -0.208929 10 1 0 0.741594 -2.179717 -0.051329 11 1 0 -1.710376 -2.171263 0.466481 12 7 0 -2.962675 0.103141 -0.276527 13 8 0 -2.873131 0.999639 -1.067574 14 8 0 -3.662843 -0.856371 -0.348501 15 1 0 -2.391998 -0.104111 1.709862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9662259 0.4345881 0.4094640 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 737.7444068728 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= 4.39D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999467 0.032608 0.001056 0.001232 Ang= 3.74 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) = -3010.62515028 A.U. after 18 cycles NFock= 18 Conv=0.48D-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 -0.010297354 0.002071187 0.001474474 2 6 0.002777658 -0.001324450 0.001967431 3 6 0.005648075 0.001977812 -0.012845147 4 6 -0.011799780 0.002208438 -0.001168700 5 6 0.033382892 0.000783882 0.032884697 6 6 -0.022866477 0.002338745 -0.034479482 7 1 0.000972504 -0.002094965 -0.002064392 8 1 0.002586980 0.000032096 -0.000337116 9 35 0.007340653 -0.001405128 0.004288340 10 1 -0.001458037 -0.000677235 0.003549049 11 1 -0.001774964 -0.000446853 0.001330512 12 7 0.010901741 -0.023303898 0.024691987 13 8 0.002160292 0.007149874 -0.012305687 14 8 -0.016118120 0.007047070 -0.008002109 15 1 -0.001456064 0.005643425 0.001016142 ------------------------------------------------------------------- Cartesian Forces: Max 0.034479482 RMS 0.011910796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044523582 RMS 0.006786395 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= -7.66D-03 DEPred=-2.71D-02 R= 2.82D-01 Trust test= 2.82D-01 RLast= 7.91D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00251 0.00429 0.01354 0.01460 Eigenvalues --- 0.01583 0.02674 0.02803 0.02838 0.04333 Eigenvalues --- 0.05654 0.07045 0.07315 0.11040 0.15736 Eigenvalues --- 0.15990 0.16004 0.16083 0.17135 0.18218 Eigenvalues --- 0.19719 0.22050 0.22922 0.23756 0.24952 Eigenvalues --- 0.25068 0.26506 0.29769 0.30741 0.32085 Eigenvalues --- 0.33209 0.33238 0.33459 0.34640 0.48443 Eigenvalues --- 0.53705 0.58007 0.92935 0.95689 RFO step: Lambda=-2.50175037D-02 EMin= 2.30244458D-03 Quartic linear search produced a step of -0.35355. Iteration 1 RMS(Cart)= 0.07870551 RMS(Int)= 0.02427796 Iteration 2 RMS(Cart)= 0.03189440 RMS(Int)= 0.00129609 Iteration 3 RMS(Cart)= 0.00026422 RMS(Int)= 0.00127584 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00127584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80161 -0.00003 0.00288 0.00695 0.00997 2.81157 R2 2.75030 0.01363 0.01750 0.08501 0.10280 2.85310 R3 2.93829 0.00698 -0.01408 0.05096 0.03688 2.97517 R4 2.05995 0.00460 0.00262 0.01033 0.01295 2.07290 R5 2.55274 -0.00036 -0.00430 0.00789 0.00344 2.55619 R6 2.04056 0.00214 0.00201 0.01015 0.01215 2.05271 R7 2.70801 -0.00452 -0.00870 -0.00876 -0.01775 2.69025 R8 2.03089 0.00372 0.00282 0.01634 0.01917 2.05006 R9 2.70713 -0.00288 -0.01497 -0.00446 -0.01960 2.68753 R10 3.41057 0.00842 0.01226 0.04716 0.05942 3.46999 R11 2.46796 0.04452 -0.00351 0.40994 0.40658 2.87454 R12 2.03526 0.00255 0.00172 0.01071 0.01243 2.04770 R13 2.04223 0.00188 0.00074 0.00663 0.00737 2.04960 R14 2.26569 0.00200 0.00184 0.01855 0.02039 2.28608 R15 2.24876 0.01200 0.00033 0.03461 0.03494 2.28370 A1 2.03419 -0.00181 -0.00823 -0.00809 -0.01586 2.01833 A2 1.84194 0.00141 0.00698 0.02779 0.03490 1.87683 A3 1.92758 -0.00019 -0.00353 -0.00103 -0.00435 1.92323 A4 1.92086 0.00049 -0.00245 0.00102 -0.00178 1.91908 A5 1.93841 0.00022 -0.00884 0.01030 0.00150 1.93991 A6 1.78134 0.00024 0.01998 -0.03250 -0.01242 1.76892 A7 2.11824 0.00295 0.00018 0.03505 0.03544 2.15368 A8 2.03644 -0.00078 0.00208 -0.01216 -0.01019 2.02625 A9 2.12800 -0.00217 -0.00215 -0.02319 -0.02543 2.10257 A10 2.05444 0.00887 0.00352 0.05950 0.06277 2.11721 A11 2.14517 -0.00553 -0.00790 -0.04914 -0.05693 2.08824 A12 2.08357 -0.00334 0.00438 -0.01041 -0.00592 2.07764 A13 2.13852 0.00048 0.00204 0.00819 0.00962 2.14814 A14 2.06377 0.00169 0.00049 0.00880 0.00907 2.07284 A15 2.08017 -0.00212 -0.00254 -0.01524 -0.01800 2.06217 A16 2.07975 -0.00349 0.00324 -0.04057 -0.03714 2.04261 A17 2.07120 0.00120 0.00878 0.02822 0.03690 2.10810 A18 2.13136 0.00232 -0.01261 0.01360 0.00087 2.13223 A19 2.13965 -0.00698 -0.00283 -0.05232 -0.05442 2.08523 A20 2.03512 0.00414 0.00753 0.02599 0.03325 2.06837 A21 2.10841 0.00284 -0.00484 0.02629 0.02117 2.12958 A22 2.03432 -0.00269 -0.01316 0.03362 0.02664 2.06096 A23 1.99723 0.00271 -0.00210 0.02784 0.03191 2.02914 A24 2.22302 0.00452 0.00095 -0.03885 -0.03171 2.19130 D1 -0.02835 -0.00003 -0.01206 0.01399 0.00222 -0.02614 D2 -3.13640 -0.00021 -0.01665 0.02458 0.00810 -3.12830 D3 2.10913 0.00051 -0.01526 0.03144 0.01632 2.12545 D4 -0.99892 0.00033 -0.01986 0.04203 0.02221 -0.97671 D5 -2.26154 0.00140 0.00984 0.00737 0.01742 -2.24412 D6 0.91360 0.00122 0.00524 0.01796 0.02330 0.93690 D7 0.06240 -0.00080 0.02522 -0.03628 -0.01069 0.05171 D8 -3.08260 -0.00054 0.03719 -0.04900 -0.01164 -3.09424 D9 -2.03335 -0.00176 0.02370 -0.06815 -0.04414 -2.07749 D10 1.10483 -0.00150 0.03567 -0.08086 -0.04508 1.05975 D11 2.29030 -0.00244 0.00596 -0.03523 -0.02900 2.26129 D12 -0.85471 -0.00218 0.01794 -0.04795 -0.02995 -0.88466 D13 -1.98096 -0.00856 -0.09252 -0.04978 -0.14290 -2.12386 D14 0.92505 0.01045 0.11806 0.03553 0.15324 1.07830 D15 0.22758 -0.00956 -0.09959 -0.04075 -0.14021 0.08736 D16 3.13359 0.00945 0.11100 0.04456 0.15593 -2.99366 D17 2.28682 -0.00897 -0.10025 -0.04558 -0.14573 2.14109 D18 -1.09034 0.01004 0.11033 0.03973 0.15041 -0.93993 D19 -0.00912 0.00012 0.00080 0.00494 0.00584 -0.00328 D20 3.13765 0.00039 -0.00112 0.01727 0.01594 -3.12959 D21 3.09715 0.00035 0.00568 -0.00592 0.00007 3.09722 D22 -0.03926 0.00061 0.00377 0.00641 0.01018 -0.02908 D23 0.01904 -0.00022 -0.00008 -0.01203 -0.01238 0.00666 D24 3.11937 0.00116 -0.00057 0.03759 0.03717 -3.12664 D25 -3.12755 -0.00049 0.00177 -0.02404 -0.02258 3.13306 D26 -0.02721 0.00090 0.00128 0.02558 0.02697 -0.00024 D27 0.01300 -0.00009 0.01321 -0.00568 0.00705 0.02006 D28 3.11053 0.00066 0.00174 0.02586 0.02771 3.13824 D29 -3.08696 -0.00158 0.01364 -0.05629 -0.04282 -3.12978 D30 0.01057 -0.00082 0.00216 -0.02476 -0.02216 -0.01160 D31 -0.05460 0.00072 -0.02600 0.03102 0.00512 -0.04948 D32 3.09054 0.00045 -0.03825 0.04427 0.00609 3.09664 D33 3.13264 -0.00003 -0.01509 -0.00196 -0.01677 3.11587 D34 -0.00540 -0.00030 -0.02734 0.01129 -0.01580 -0.02120 Item Value Threshold Converged? Maximum Force 0.044524 0.000450 NO RMS Force 0.006786 0.000300 NO Maximum Displacement 0.321516 0.001800 NO RMS Displacement 0.099856 0.001200 NO Predicted change in Energy=-1.881553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106338 0.057812 0.046799 2 6 0 -0.010529 -0.029803 1.527431 3 6 0 1.055338 -0.021156 2.360249 4 6 0 2.384774 0.070513 1.859354 5 6 0 2.687046 0.166163 0.472964 6 6 0 1.510501 0.195001 -0.490770 7 1 0 1.646423 0.307616 -1.560914 8 1 0 3.713370 0.237333 0.132713 9 35 0 3.781383 0.052417 3.051383 10 1 0 0.900287 -0.099484 3.431096 11 1 0 -1.016569 -0.141599 1.921540 12 7 0 -0.578403 -1.223587 -0.559712 13 8 0 0.090190 -1.949366 -1.259498 14 8 0 -1.757482 -1.358442 -0.331650 15 1 0 -0.544172 0.852820 -0.337978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487819 0.000000 3 C 2.501776 1.352675 0.000000 4 C 2.911492 2.420271 1.423622 0.000000 5 C 2.617902 2.902966 2.501880 1.422180 0.000000 6 C 1.509793 2.537165 2.895204 2.510564 1.521142 7 H 2.240313 3.520968 3.979068 3.507080 2.289009 8 H 3.612519 3.985477 3.477624 2.185014 1.083595 9 Br 4.746947 4.087515 2.813254 1.836240 2.803347 10 H 3.479736 2.111488 1.084846 2.168634 3.466067 11 H 2.194388 1.086249 2.121266 3.408518 3.988716 12 N 1.574391 2.470581 3.555435 4.038191 3.696076 13 O 2.394877 3.385535 4.213321 4.367180 3.771015 14 O 2.371249 2.876336 4.116625 4.899050 4.767143 15 H 1.096930 2.131561 3.256178 3.744194 3.401454 6 7 8 9 10 6 C 0.000000 7 H 1.084603 0.000000 8 H 2.289794 2.673123 0.000000 9 Br 4.209998 5.088856 2.925312 0.000000 10 H 3.979965 5.063853 4.348127 2.909977 0.000000 11 H 3.509790 4.406904 5.071077 4.933004 2.440261 12 N 2.525998 2.880423 4.586181 5.803096 4.401896 13 O 2.684500 2.758022 4.455036 6.017951 5.106858 14 O 3.621908 3.984145 5.717723 6.641871 4.775664 15 H 2.162811 2.567396 4.327475 5.553272 4.147200 11 12 13 14 15 11 H 0.000000 12 N 2.742134 0.000000 13 O 3.822557 1.209740 0.000000 14 O 2.665806 1.208481 2.150345 0.000000 15 H 2.513454 2.088493 3.017261 2.522270 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 -1.893661 -0.037149 0.754680 2 6 0 -1.087547 -1.254113 0.466958 3 6 0 0.238428 -1.223261 0.201309 4 6 0 0.959527 0.003969 0.176395 5 6 0 0.354181 1.265291 0.431774 6 6 0 -1.129079 1.264651 0.769135 7 1 0 -1.662550 2.175595 1.018038 8 1 0 0.939581 2.176786 0.406077 9 35 0 2.753112 -0.032822 -0.215363 10 1 0 0.764749 -2.147718 -0.011423 11 1 0 -1.632570 -2.193405 0.442061 12 7 0 -3.048823 0.029995 -0.312934 13 8 0 -3.119136 1.012738 -1.014892 14 8 0 -3.832526 -0.889914 -0.311348 15 1 0 -2.464163 -0.171361 1.681918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9674902 0.4009538 0.3779379 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 718.8494301475 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= 5.51D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005620 -0.002610 -0.002475 Ang= 0.76 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) = -3010.60623161 A.U. after 17 cycles NFock= 17 Conv=0.59D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021221859 -0.004730709 0.000659383 2 6 0.001507401 -0.003657892 0.000683034 3 6 -0.010353180 0.001320090 0.000561359 4 6 0.004593088 -0.000058198 -0.016662891 5 6 -0.085777387 0.004145964 -0.055631938 6 6 0.063182470 -0.006161122 0.074073153 7 1 0.003357680 -0.002401041 0.002161907 8 1 -0.004399298 0.000619107 -0.002285579 9 35 -0.002844946 -0.000148833 -0.001999105 10 1 0.001472802 0.000386865 -0.002588312 11 1 0.001632437 -0.000285681 -0.000786683 12 7 -0.019930022 -0.019962631 -0.020047781 13 8 0.002136882 0.017184934 0.014557102 14 8 0.021779188 0.011699549 0.007153274 15 1 0.002421026 0.002049597 0.000153077 ------------------------------------------------------------------- Cartesian Forces: Max 0.085777387 RMS 0.022772809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109570139 RMS 0.014494846 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= 1.89D-02 DEPred=-1.88D-02 R=-1.01D+00 Trust test=-1.01D+00 RLast= 5.93D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73737. Iteration 1 RMS(Cart)= 0.06117753 RMS(Int)= 0.01177644 Iteration 2 RMS(Cart)= 0.01589070 RMS(Int)= 0.00060636 Iteration 3 RMS(Cart)= 0.00005395 RMS(Int)= 0.00060488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81157 -0.00835 -0.00735 0.00000 -0.00738 2.80419 R2 2.85310 -0.01969 -0.07580 0.00000 -0.07585 2.77724 R3 2.97517 -0.00967 -0.02719 0.00000 -0.02719 2.94798 R4 2.07290 0.00000 -0.00955 0.00000 -0.00955 2.06335 R5 2.55619 -0.01557 -0.00254 0.00000 -0.00252 2.55366 R6 2.05271 -0.00177 -0.00896 0.00000 -0.00896 2.04375 R7 2.69025 -0.00096 0.01309 0.00000 0.01314 2.70340 R8 2.05006 -0.00279 -0.01413 0.00000 -0.01413 2.03593 R9 2.68753 -0.01236 0.01445 0.00000 0.01449 2.70202 R10 3.46999 -0.00346 -0.04381 0.00000 -0.04381 3.42618 R11 2.87454 -0.10957 -0.29980 0.00000 -0.29982 2.57472 R12 2.04770 -0.00341 -0.00917 0.00000 -0.00917 2.03853 R13 2.04960 -0.00197 -0.00544 0.00000 -0.00544 2.04417 R14 2.28608 -0.01756 -0.01503 0.00000 -0.01503 2.27104 R15 2.28370 -0.02121 -0.02577 0.00000 -0.02577 2.25793 A1 2.01833 0.00525 0.01170 0.00000 0.01165 2.02997 A2 1.87683 -0.00194 -0.02573 0.00000 -0.02574 1.85109 A3 1.92323 -0.00109 0.00321 0.00000 0.00325 1.92648 A4 1.91908 -0.00269 0.00131 0.00000 0.00136 1.92044 A5 1.93991 -0.00196 -0.00110 0.00000 -0.00108 1.93883 A6 1.76892 0.00191 0.00916 0.00000 0.00914 1.77806 A7 2.15368 -0.01272 -0.02613 0.00000 -0.02617 2.12751 A8 2.02625 0.00620 0.00751 0.00000 0.00753 2.03378 A9 2.10257 0.00653 0.01875 0.00000 0.01877 2.12134 A10 2.11721 -0.01279 -0.04628 0.00000 -0.04623 2.07098 A11 2.08824 0.00750 0.04198 0.00000 0.04196 2.13019 A12 2.07764 0.00529 0.00437 0.00000 0.00435 2.08199 A13 2.14814 0.00185 -0.00710 0.00000 -0.00696 2.14118 A14 2.07284 -0.00155 -0.00669 0.00000 -0.00665 2.06619 A15 2.06217 -0.00030 0.01327 0.00000 0.01331 2.07548 A16 2.04261 0.00901 0.02739 0.00000 0.02739 2.07000 A17 2.10810 -0.00083 -0.02721 0.00000 -0.02720 2.08091 A18 2.13223 -0.00817 -0.00064 0.00000 -0.00062 2.13160 A19 2.08523 0.00949 0.04013 0.00000 0.04004 2.12527 A20 2.06837 -0.00114 -0.02452 0.00000 -0.02447 2.04390 A21 2.12958 -0.00835 -0.01561 0.00000 -0.01556 2.11401 A22 2.06096 -0.01062 -0.01964 0.00000 -0.01669 2.04427 A23 2.02914 -0.01037 -0.02353 0.00000 -0.02057 2.00857 A24 2.19130 0.02121 0.02339 0.00000 0.02639 2.21769 D1 -0.02614 0.00186 -0.00163 0.00000 -0.00170 -0.02783 D2 -3.12830 0.00125 -0.00597 0.00000 -0.00602 -3.13432 D3 2.12545 0.00047 -0.01203 0.00000 -0.01205 2.11339 D4 -0.97671 -0.00014 -0.01637 0.00000 -0.01638 -0.99309 D5 -2.24412 0.00121 -0.01284 0.00000 -0.01287 -2.25699 D6 0.93690 0.00059 -0.01718 0.00000 -0.01719 0.91971 D7 0.05171 -0.00176 0.00788 0.00000 0.00785 0.05956 D8 -3.09424 -0.00151 0.00858 0.00000 0.00857 -3.08567 D9 -2.07749 -0.00088 0.03255 0.00000 0.03251 -2.04498 D10 1.05975 -0.00063 0.03324 0.00000 0.03323 1.09297 D11 2.26129 -0.00061 0.02139 0.00000 0.02134 2.28263 D12 -0.88466 -0.00036 0.02209 0.00000 0.02206 -0.86260 D13 -2.12386 0.00025 0.10537 0.00000 0.10558 -2.01828 D14 1.07830 -0.00432 -0.11300 0.00000 -0.11310 0.96520 D15 0.08736 0.00371 0.10339 0.00000 0.10351 0.19087 D16 -2.99366 -0.00085 -0.11498 0.00000 -0.11517 -3.10884 D17 2.14109 0.00133 0.10746 0.00000 0.10760 2.24870 D18 -0.93993 -0.00323 -0.11091 0.00000 -0.11108 -1.05102 D19 -0.00328 -0.00028 -0.00431 0.00000 -0.00435 -0.00763 D20 -3.12959 -0.00032 -0.01176 0.00000 -0.01174 -3.14133 D21 3.09722 0.00032 -0.00005 0.00000 -0.00011 3.09711 D22 -0.02908 0.00028 -0.00750 0.00000 -0.00751 -0.03659 D23 0.00666 -0.00004 0.00913 0.00000 0.00916 0.01582 D24 -3.12664 0.00005 -0.02741 0.00000 -0.02744 3.12910 D25 3.13306 0.00002 0.01665 0.00000 0.01669 -3.13344 D26 -0.00024 0.00010 -0.01989 0.00000 -0.01992 -0.02016 D27 0.02006 -0.00043 -0.00520 0.00000 -0.00513 0.01492 D28 3.13824 0.00017 -0.02043 0.00000 -0.02042 3.11782 D29 -3.12978 -0.00052 0.03157 0.00000 0.03157 -3.09821 D30 -0.01160 0.00008 0.01634 0.00000 0.01628 0.00468 D31 -0.04948 0.00149 -0.00378 0.00000 -0.00378 -0.05326 D32 3.09664 0.00121 -0.00449 0.00000 -0.00451 3.09212 D33 3.11587 0.00077 0.01236 0.00000 0.01234 3.12822 D34 -0.02120 0.00048 0.01165 0.00000 0.01161 -0.00959 Item Value Threshold Converged? Maximum Force 0.109570 0.000450 NO RMS Force 0.014495 0.000300 NO Maximum Displacement 0.233473 0.001800 NO RMS Displacement 0.073274 0.001200 NO Predicted change in Energy=-2.190845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143822 0.083638 0.048257 2 6 0 -0.033406 -0.025398 1.517509 3 6 0 1.019609 -0.045862 2.364187 4 6 0 2.339966 0.031016 1.818935 5 6 0 2.590330 0.147608 0.416016 6 6 0 1.526877 0.204787 -0.433785 7 1 0 1.668028 0.338627 -1.497878 8 1 0 3.608269 0.223722 0.067170 9 35 0 3.746636 0.022837 2.962781 10 1 0 0.893810 -0.125187 3.431239 11 1 0 -1.049331 -0.121726 1.875661 12 7 0 -0.525717 -1.186078 -0.562598 13 8 0 0.191299 -1.961605 -1.135950 14 8 0 -1.668548 -1.353050 -0.256466 15 1 0 -0.483151 0.882909 -0.352073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483913 0.000000 3 C 2.479375 1.351341 0.000000 4 C 2.821545 2.393101 1.430577 0.000000 5 C 2.474820 2.850825 2.509973 1.429845 0.000000 6 C 1.469654 2.508987 2.854609 2.401262 1.362484 7 H 2.186037 3.481372 3.934950 3.398143 2.133101 8 H 3.467329 3.927765 3.471328 2.171269 1.078743 9 Br 4.634480 4.047203 2.792796 1.813056 2.799754 10 H 3.471405 2.128861 1.077366 2.171472 3.470470 11 H 2.192076 1.081507 2.127188 3.393211 3.930679 12 N 1.560002 2.432364 3.500600 3.919842 3.527911 13 O 2.363815 3.292451 4.075184 4.161569 3.551440 14 O 2.332727 2.753786 3.975267 4.721346 4.565331 15 H 1.091876 2.126647 3.240212 3.661828 3.252216 6 7 8 9 10 6 C 0.000000 7 H 1.081726 0.000000 8 H 2.140912 2.495418 0.000000 9 Br 4.061661 4.931309 2.905867 0.000000 10 H 3.930403 5.011062 4.336702 2.894819 0.000000 11 H 3.475198 4.356230 5.008314 4.919759 2.489103 12 N 2.482789 2.830546 4.412933 5.669460 4.369358 13 O 2.640087 2.757315 4.230701 5.777372 4.972441 14 O 3.559359 3.941524 5.516860 6.448320 4.655373 15 H 2.122908 2.497335 4.165334 5.442341 4.150389 11 12 13 14 15 11 H 0.000000 12 N 2.711480 0.000000 13 O 3.740871 1.201785 0.000000 14 O 2.538810 1.194847 2.145428 0.000000 15 H 2.508516 2.080106 3.026649 2.532552 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 -1.845796 -0.015410 0.775814 2 6 0 -1.108621 -1.266549 0.470491 3 6 0 0.211168 -1.264981 0.180183 4 6 0 0.907700 -0.015588 0.159882 5 6 0 0.268570 1.229494 0.452693 6 6 0 -1.053792 1.222566 0.780834 7 1 0 -1.566895 2.134847 1.053966 8 1 0 0.852500 2.136474 0.442706 9 35 0 2.682374 -0.024117 -0.211106 10 1 0 0.748754 -2.171797 -0.042087 11 1 0 -1.689379 -2.178824 0.459002 12 7 0 -2.985584 0.083674 -0.284692 13 8 0 -2.939619 1.005788 -1.054029 14 8 0 -3.709546 -0.865240 -0.340358 15 1 0 -2.411024 -0.123914 1.703681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9639466 0.4251447 0.4006240 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 732.4534702800 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= 4.67D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000956 -0.000772 -0.000698 Ang= 0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004655 0.001839 0.001781 Ang= -0.61 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) = -3010.62910576 A.U. after 12 cycles NFock= 12 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 -0.000793978 -0.000227487 0.001449501 2 6 0.002372743 -0.002025831 0.001506053 3 6 0.001522934 0.001866038 -0.009181280 4 6 -0.007584273 0.001647863 -0.005572814 5 6 -0.014923945 0.003368846 -0.003268133 6 6 0.015615320 -0.001703471 0.006889625 7 1 0.001774427 -0.002241587 -0.000705837 8 1 0.000555256 0.000254237 -0.000922742 9 35 0.004412105 -0.001057058 0.002580132 10 1 -0.000729395 -0.000406242 0.001867720 11 1 -0.000894518 -0.000485355 0.000773453 12 7 0.002457132 -0.024003729 0.013261916 13 8 0.001325724 0.011125566 -0.004949443 14 8 -0.004646586 0.009231518 -0.004507474 15 1 -0.000462946 0.004656692 0.000779323 ------------------------------------------------------------------- Cartesian Forces: Max 0.024003729 RMS 0.006387237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016542201 RMS 0.003403612 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 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00251 0.00431 0.01371 0.01472 Eigenvalues --- 0.01579 0.02680 0.02831 0.02838 0.04332 Eigenvalues --- 0.05897 0.07057 0.07269 0.15205 0.15988 Eigenvalues --- 0.15997 0.16010 0.16981 0.18065 0.19710 Eigenvalues --- 0.22032 0.22622 0.23676 0.24957 0.24973 Eigenvalues --- 0.26046 0.29660 0.30727 0.32008 0.33175 Eigenvalues --- 0.33235 0.33435 0.34631 0.47164 0.52369 Eigenvalues --- 0.56169 0.60171 0.93914 0.95753 RFO step: Lambda=-6.43949680D-03 EMin= 2.30013267D-03 Quartic linear search produced a step of -0.01192. Iteration 1 RMS(Cart)= 0.07058516 RMS(Int)= 0.00294715 Iteration 2 RMS(Cart)= 0.00361787 RMS(Int)= 0.00098153 Iteration 3 RMS(Cart)= 0.00000982 RMS(Int)= 0.00098149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80419 -0.00284 -0.00003 -0.00504 -0.00529 2.79890 R2 2.77724 0.00442 -0.00032 0.03029 0.02944 2.80668 R3 2.94798 0.00183 -0.00012 0.00112 0.00101 2.94899 R4 2.06335 0.00339 -0.00004 0.01100 0.01096 2.07431 R5 2.55366 -0.00576 -0.00001 -0.01106 -0.01078 2.54288 R6 2.04375 0.00114 -0.00004 0.00484 0.00481 2.04856 R7 2.70340 -0.00425 0.00005 -0.01283 -0.01224 2.69115 R8 2.03593 0.00196 -0.00006 0.00761 0.00755 2.04348 R9 2.70202 -0.00496 0.00006 -0.01671 -0.01640 2.68562 R10 3.42618 0.00506 -0.00019 0.03278 0.03260 3.45878 R11 2.57472 -0.01654 -0.00127 -0.03254 -0.03409 2.54063 R12 2.03853 0.00084 -0.00004 0.00385 0.00381 2.04234 R13 2.04417 0.00065 -0.00002 0.00230 0.00228 2.04644 R14 2.27104 -0.00404 -0.00006 -0.00154 -0.00161 2.26944 R15 2.25793 0.00201 -0.00011 0.00399 0.00388 2.26181 A1 2.02997 0.00044 0.00005 0.00008 -0.00119 2.02878 A2 1.85109 0.00013 -0.00011 0.00836 0.00873 1.85983 A3 1.92648 -0.00052 0.00001 -0.01008 -0.00979 1.91669 A4 1.92044 -0.00027 0.00001 0.00047 0.00097 1.92141 A5 1.93883 -0.00044 0.00000 -0.00757 -0.00733 1.93149 A6 1.77806 0.00073 0.00004 0.01119 0.01105 1.78911 A7 2.12751 -0.00311 -0.00011 -0.00800 -0.00908 2.11844 A8 2.03378 0.00199 0.00003 0.00787 0.00826 2.04205 A9 2.12134 0.00113 0.00008 0.00088 0.00131 2.12265 A10 2.07098 0.00095 -0.00020 0.00734 0.00700 2.07798 A11 2.13019 -0.00100 0.00018 -0.00973 -0.00950 2.12070 A12 2.08199 0.00005 0.00002 0.00244 0.00252 2.08451 A13 2.14118 0.00084 -0.00003 0.00261 0.00227 2.14345 A14 2.06619 0.00078 -0.00003 0.00429 0.00427 2.07046 A15 2.07548 -0.00159 0.00006 -0.00626 -0.00620 2.06928 A16 2.07000 0.00174 0.00012 0.00826 0.00698 2.07698 A17 2.08091 -0.00014 -0.00012 0.00500 0.00505 2.08596 A18 2.13160 -0.00157 0.00000 -0.01156 -0.01140 2.12021 A19 2.12527 -0.00080 0.00017 -0.00445 -0.00607 2.11920 A20 2.04390 0.00204 -0.00010 0.01348 0.01426 2.05816 A21 2.11401 -0.00124 -0.00007 -0.00903 -0.00821 2.10580 A22 2.04427 -0.00555 -0.00012 -0.01527 -0.01975 2.02452 A23 2.00857 -0.00215 -0.00014 0.00223 -0.00227 2.00630 A24 2.21769 0.00951 0.00006 0.03896 0.03467 2.25235 D1 -0.02783 0.00061 -0.00001 0.06964 0.06948 0.04164 D2 -3.13432 0.00031 -0.00002 0.04566 0.04536 -3.08896 D3 2.11339 0.00065 -0.00005 0.07675 0.07673 2.19012 D4 -0.99309 0.00035 -0.00007 0.05277 0.05261 -0.94048 D5 -2.25699 0.00133 -0.00005 0.08939 0.08945 -2.16753 D6 0.91971 0.00103 -0.00007 0.06542 0.06534 0.98505 D7 0.05956 -0.00108 0.00003 -0.12329 -0.12310 -0.06354 D8 -3.08567 -0.00087 0.00004 -0.12633 -0.12622 3.07129 D9 -2.04498 -0.00136 0.00014 -0.13480 -0.13461 -2.17959 D10 1.09297 -0.00114 0.00014 -0.13784 -0.13774 0.95524 D11 2.28263 -0.00184 0.00009 -0.14438 -0.14441 2.13822 D12 -0.86260 -0.00163 0.00009 -0.14742 -0.14753 -1.01014 D13 -2.01828 -0.00614 0.00044 -0.09367 -0.09273 -2.11101 D14 0.96520 0.00600 -0.00048 0.07065 0.07066 1.03585 D15 0.19087 -0.00568 0.00044 -0.08769 -0.08770 0.10317 D16 -3.10884 0.00646 -0.00049 0.07663 0.07568 -3.03316 D17 2.24870 -0.00591 0.00045 -0.09032 -0.08990 2.15880 D18 -1.05102 0.00623 -0.00047 0.07400 0.07349 -0.97753 D19 -0.00763 0.00010 -0.00002 -0.00107 -0.00130 -0.00893 D20 -3.14133 0.00022 -0.00005 -0.00798 -0.00827 3.13359 D21 3.09711 0.00042 0.00000 0.02423 0.02406 3.12116 D22 -0.03659 0.00055 -0.00003 0.01732 0.01709 -0.01950 D23 0.01582 -0.00020 0.00004 -0.02188 -0.02219 -0.00637 D24 3.12910 0.00083 -0.00012 0.00482 0.00448 3.13358 D25 -3.13344 -0.00033 0.00007 -0.01522 -0.01543 3.13431 D26 -0.02016 0.00070 -0.00008 0.01148 0.01124 -0.00892 D27 0.01492 -0.00020 -0.00002 -0.02966 -0.03007 -0.01515 D28 3.11782 0.00052 -0.00009 0.01864 0.01851 3.13632 D29 -3.09821 -0.00127 0.00013 -0.05666 -0.05689 3.12809 D30 0.00468 -0.00055 0.00007 -0.00836 -0.00831 -0.00363 D31 -0.05326 0.00097 -0.00002 0.10428 0.10406 0.05080 D32 3.09212 0.00074 -0.00002 0.10740 0.10723 -3.08384 D33 3.12822 0.00018 0.00005 0.05410 0.05410 -3.10087 D34 -0.00959 -0.00004 0.00005 0.05721 0.05726 0.04767 Item Value Threshold Converged? Maximum Force 0.016542 0.000450 NO RMS Force 0.003404 0.000300 NO Maximum Displacement 0.329750 0.001800 NO RMS Displacement 0.070660 0.001200 NO Predicted change in Energy=-4.003469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149587 0.051652 0.068573 2 6 0 -0.023926 -0.071127 1.534354 3 6 0 1.031500 -0.051754 2.368881 4 6 0 2.341111 0.078943 1.824923 5 6 0 2.588429 0.183284 0.429337 6 6 0 1.548665 0.140683 -0.421901 7 1 0 1.710229 0.164130 -1.492455 8 1 0 3.604242 0.285487 0.074775 9 35 0 3.767219 0.116768 2.971570 10 1 0 0.906690 -0.133894 3.439871 11 1 0 -1.037067 -0.187593 1.901975 12 7 0 -0.564363 -1.181034 -0.568633 13 8 0 0.125862 -1.901891 -1.236614 14 8 0 -1.732603 -1.270098 -0.323990 15 1 0 -0.447083 0.892682 -0.307658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481113 0.000000 3 C 2.465740 1.345634 0.000000 4 C 2.808609 2.387540 1.424097 0.000000 5 C 2.468891 2.847839 2.498220 1.421166 0.000000 6 C 1.485231 2.518897 2.844812 2.383275 1.344444 7 H 2.210218 3.496315 3.926474 3.377908 2.113027 8 H 3.462565 3.926977 3.463475 2.168220 1.080757 9 Br 4.638846 4.058777 2.806385 1.830305 2.803021 10 H 3.460243 2.121551 1.081363 2.170466 3.462971 11 H 2.196986 1.084050 2.124952 3.389552 3.930704 12 N 1.560536 2.438550 3.528603 3.969689 3.577346 13 O 2.349554 3.324515 4.152442 4.266619 3.631471 14 O 2.333188 2.794736 4.046749 4.799258 4.620729 15 H 1.097678 2.121556 3.200317 3.603345 3.203239 6 7 8 9 10 6 C 0.000000 7 H 1.082931 0.000000 8 H 2.119682 2.461346 0.000000 9 Br 4.054406 4.915382 2.906278 0.000000 10 H 3.924386 5.006230 4.333191 2.909427 0.000000 11 H 3.492016 4.381039 5.010411 4.931312 2.479153 12 N 2.496669 2.799408 4.465639 5.742816 4.396431 13 O 2.619205 2.616127 4.313177 5.919737 5.060140 14 O 3.573039 3.908377 5.573219 6.559890 4.735343 15 H 2.135782 2.566813 4.114387 5.395899 4.114673 11 12 13 14 15 11 H 0.000000 12 N 2.704493 0.000000 13 O 3.760580 1.200934 0.000000 14 O 2.571090 1.196899 2.164702 0.000000 15 H 2.529338 2.093361 3.000143 2.516037 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 -1.830341 -0.036025 0.721265 2 6 0 -1.096930 -1.278259 0.385617 3 6 0 0.222369 -1.263253 0.121124 4 6 0 0.920678 -0.022596 0.155581 5 6 0 0.282553 1.212298 0.451466 6 6 0 -1.039835 1.221058 0.693829 7 1 0 -1.562814 2.152933 0.869447 8 1 0 0.865375 2.122289 0.467976 9 35 0 2.717370 -0.017562 -0.193543 10 1 0 0.761348 -2.169975 -0.117002 11 1 0 -1.672769 -2.196131 0.352668 12 7 0 -3.024290 0.059667 -0.279035 13 8 0 -3.054885 1.041591 -0.969782 14 8 0 -3.787831 -0.861371 -0.243516 15 1 0 -2.338314 -0.153218 1.687250 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0993093 0.4150308 0.3888696 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 729.5734176944 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= 4.33D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005558 -0.002254 -0.000735 Ang= -0.69 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) = -3010.63226800 A.U. after 15 cycles NFock= 15 Conv=0.51D-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 0.005363301 -0.005715539 0.000678284 2 6 -0.002030037 0.000864437 -0.003050474 3 6 0.003159755 0.001475165 0.002469281 4 6 0.000584317 0.001661917 0.003515815 5 6 0.002498413 0.001779472 0.001111037 6 6 -0.006628513 -0.000668199 -0.000934677 7 1 -0.000941468 0.000471540 0.000199088 8 1 -0.000060386 -0.000931613 0.000481175 9 35 -0.002391453 -0.000586203 -0.001909860 10 1 0.000422532 -0.000431118 -0.000629150 11 1 0.000345775 -0.000307155 -0.000367450 12 7 -0.001350611 -0.000448375 -0.005046634 13 8 -0.003538920 0.002117480 0.002759093 14 8 0.003641527 -0.000469204 0.000196134 15 1 0.000925768 0.001187394 0.000528338 ------------------------------------------------------------------- Cartesian Forces: Max 0.006628513 RMS 0.002342546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005056251 RMS 0.001333336 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 6 7 DE= -3.16D-03 DEPred=-4.00D-03 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 4.2426D-01 1.4094D+00 Trust test= 7.90D-01 RLast= 4.70D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00282 0.00465 0.01367 0.01476 Eigenvalues --- 0.01573 0.02672 0.02783 0.02838 0.04095 Eigenvalues --- 0.05793 0.06972 0.07608 0.15480 0.16001 Eigenvalues --- 0.16011 0.16033 0.17004 0.18542 0.19822 Eigenvalues --- 0.22011 0.23505 0.24550 0.24805 0.24964 Eigenvalues --- 0.25997 0.29700 0.30726 0.31913 0.33203 Eigenvalues --- 0.33237 0.33454 0.34644 0.43567 0.50476 Eigenvalues --- 0.54501 0.59855 0.94534 0.95742 RFO step: Lambda=-1.42818150D-03 EMin= 2.28742790D-03 Quartic linear search produced a step of -0.02532. Iteration 1 RMS(Cart)= 0.06250816 RMS(Int)= 0.00198959 Iteration 2 RMS(Cart)= 0.00279888 RMS(Int)= 0.00052634 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00052633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79890 -0.00095 0.00013 -0.00565 -0.00564 2.79326 R2 2.80668 -0.00506 -0.00075 -0.01920 -0.01984 2.78683 R3 2.94899 0.00047 -0.00003 0.00503 0.00500 2.95399 R4 2.07431 0.00023 -0.00028 0.00208 0.00180 2.07611 R5 2.54288 0.00283 0.00027 0.00352 0.00357 2.54645 R6 2.04856 -0.00042 -0.00012 -0.00093 -0.00105 2.04751 R7 2.69115 -0.00216 0.00031 -0.00226 -0.00204 2.68911 R8 2.04348 -0.00064 -0.00019 -0.00112 -0.00131 2.04217 R9 2.68562 0.00072 0.00042 0.00234 0.00288 2.68849 R10 3.45878 -0.00307 -0.00083 -0.01234 -0.01317 3.44561 R11 2.54063 0.00368 0.00086 0.00791 0.00900 2.54963 R12 2.04234 -0.00030 -0.00010 -0.00079 -0.00089 2.04145 R13 2.04644 -0.00033 -0.00006 -0.00068 -0.00074 2.04570 R14 2.26944 -0.00485 0.00004 -0.00555 -0.00551 2.26393 R15 2.26181 -0.00347 -0.00010 -0.00308 -0.00317 2.25864 A1 2.02878 0.00023 0.00003 0.00563 0.00507 2.03385 A2 1.85983 0.00095 -0.00022 0.02090 0.02031 1.88014 A3 1.91669 -0.00076 0.00025 -0.02047 -0.02014 1.89655 A4 1.92141 0.00075 -0.00002 0.01785 0.01745 1.93885 A5 1.93149 -0.00063 0.00019 -0.01642 -0.01618 1.91532 A6 1.78911 -0.00056 -0.00028 -0.00727 -0.00733 1.78178 A7 2.11844 0.00085 0.00023 -0.00147 -0.00175 2.11669 A8 2.04205 -0.00065 -0.00021 -0.00017 -0.00033 2.04172 A9 2.12265 -0.00019 -0.00003 0.00195 0.00197 2.12461 A10 2.07798 -0.00073 -0.00018 -0.00287 -0.00340 2.07457 A11 2.12070 0.00068 0.00024 0.00294 0.00333 2.12403 A12 2.08451 0.00005 -0.00006 -0.00008 0.00002 2.08453 A13 2.14345 -0.00043 -0.00006 -0.00062 -0.00085 2.14260 A14 2.07046 0.00010 -0.00011 0.00083 0.00049 2.07095 A15 2.06928 0.00033 0.00016 -0.00015 -0.00022 2.06906 A16 2.07698 -0.00001 -0.00018 -0.00157 -0.00164 2.07534 A17 2.08596 -0.00046 -0.00013 -0.00216 -0.00275 2.08321 A18 2.12021 0.00047 0.00029 0.00333 0.00313 2.12334 A19 2.11920 0.00012 0.00015 -0.00391 -0.00577 2.11343 A20 2.05816 -0.00095 -0.00036 -0.00172 -0.00459 2.05357 A21 2.10580 0.00083 0.00021 0.00639 0.00399 2.10979 A22 2.02452 0.00153 0.00050 0.00392 0.00446 2.02898 A23 2.00630 -0.00066 0.00006 -0.00466 -0.00457 2.00173 A24 2.25235 -0.00086 -0.00088 0.00060 -0.00023 2.25212 D1 0.04164 -0.00033 -0.00176 0.07736 0.07571 0.11735 D2 -3.08896 -0.00054 -0.00115 0.04618 0.04525 -3.04372 D3 2.19012 0.00154 -0.00194 0.12079 0.11891 2.30903 D4 -0.94048 0.00134 -0.00133 0.08960 0.08845 -0.85203 D5 -2.16753 0.00102 -0.00226 0.11350 0.11112 -2.05642 D6 0.98505 0.00082 -0.00165 0.08231 0.08065 1.06570 D7 -0.06354 0.00048 0.00312 -0.10070 -0.09753 -0.16107 D8 3.07129 0.00088 0.00320 0.02668 0.02948 3.10076 D9 -2.17959 -0.00155 0.00341 -0.14685 -0.14331 -2.32289 D10 0.95524 -0.00115 0.00349 -0.01947 -0.01630 0.93894 D11 2.13822 -0.00095 0.00366 -0.13902 -0.13511 2.00311 D12 -1.01014 -0.00055 0.00373 -0.01164 -0.00811 -1.01824 D13 -2.11101 -0.00049 0.00235 -0.09968 -0.09744 -2.20845 D14 1.03585 -0.00152 -0.00179 -0.07490 -0.07680 0.95905 D15 0.10317 0.00093 0.00222 -0.06693 -0.06460 0.03857 D16 -3.03316 -0.00010 -0.00192 -0.04215 -0.04396 -3.07712 D17 2.15880 0.00023 0.00228 -0.08182 -0.07954 2.07926 D18 -0.97753 -0.00080 -0.00186 -0.05704 -0.05890 -1.03643 D19 -0.00893 0.00016 0.00003 -0.02101 -0.02067 -0.02960 D20 3.13359 0.00039 0.00021 -0.01044 -0.01003 3.12356 D21 3.12116 0.00036 -0.00061 0.01160 0.01124 3.13240 D22 -0.01950 0.00059 -0.00043 0.02218 0.02187 0.00238 D23 -0.00637 0.00001 0.00056 -0.01873 -0.01802 -0.02439 D24 3.13358 0.00058 -0.00011 0.02080 0.02062 -3.12898 D25 3.13431 -0.00022 0.00039 -0.02907 -0.02841 3.10590 D26 -0.00892 0.00035 -0.00028 0.01046 0.01023 0.00131 D27 -0.01515 0.00013 0.00076 -0.00421 -0.00356 -0.01871 D28 3.13632 0.00033 -0.00047 0.04112 0.04033 -3.10653 D29 3.12809 -0.00044 0.00144 -0.04371 -0.04217 3.08592 D30 -0.00363 -0.00023 0.00021 0.00161 0.00172 -0.00191 D31 0.05080 -0.00034 -0.00263 0.06574 0.06296 0.11376 D32 -3.08384 -0.00074 -0.00271 -0.06506 -0.06810 3.13124 D33 -3.10087 -0.00055 -0.00137 0.01945 0.01798 -3.08289 D34 0.04767 -0.00095 -0.00145 -0.11134 -0.11308 -0.06541 Item Value Threshold Converged? Maximum Force 0.005056 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.239386 0.001800 NO RMS Displacement 0.061973 0.001200 NO Predicted change in Energy=-8.354788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174871 0.003610 0.074704 2 6 0 -0.007074 -0.120407 1.536339 3 6 0 1.039894 -0.040720 2.380925 4 6 0 2.345746 0.130454 1.842016 5 6 0 2.599409 0.192639 0.443506 6 6 0 1.565222 0.063516 -0.413313 7 1 0 1.720435 0.115342 -1.483412 8 1 0 3.616700 0.291168 0.093603 9 35 0 3.760504 0.217554 2.988936 10 1 0 0.912622 -0.114015 3.451568 11 1 0 -1.019811 -0.259049 1.895645 12 7 0 -0.609318 -1.166316 -0.603427 13 8 0 0.013800 -1.851576 -1.363291 14 8 0 -1.765052 -1.231272 -0.305755 15 1 0 -0.379455 0.885309 -0.275039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478127 0.000000 3 C 2.463511 1.347523 0.000000 4 C 2.802174 2.385819 1.423015 0.000000 5 C 2.459702 2.843596 2.498027 1.422688 0.000000 6 C 1.474729 2.511391 2.845101 2.387510 1.349205 7 H 2.197494 3.486941 3.926906 3.383742 2.119335 8 H 3.453873 3.922068 3.461492 2.167511 1.080287 9 Br 4.625504 4.052024 2.799661 1.823336 2.797852 10 H 3.458515 2.124614 1.080669 2.168932 3.462329 11 H 2.193645 1.083494 2.127334 3.388445 3.925747 12 N 1.563182 2.456668 3.590714 4.048975 3.638511 13 O 2.352762 3.377164 4.283833 4.431749 3.758817 14 O 2.330876 2.778096 4.062436 4.833826 4.651606 15 H 1.098631 2.105046 3.150591 3.532484 3.141613 6 7 8 9 10 6 C 0.000000 7 H 1.082538 0.000000 8 H 2.125406 2.472592 0.000000 9 Br 4.051948 4.916729 2.899837 0.000000 10 H 3.923609 5.005916 4.330374 2.904203 0.000000 11 H 3.481053 4.366594 5.004731 4.926850 2.485203 12 N 2.505445 2.800852 4.524305 5.823702 4.457199 13 O 2.641390 2.606875 4.437880 6.104176 5.197102 14 O 3.574740 3.917763 5.607189 6.594380 4.747176 15 H 2.115711 2.542156 4.056866 5.314009 4.068871 11 12 13 14 15 11 H 0.000000 12 N 2.690167 0.000000 13 O 3.771625 1.198020 0.000000 14 O 2.519278 1.195219 2.160434 0.000000 15 H 2.536036 2.090416 2.971444 2.529968 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 -1.806078 -0.022621 0.660481 2 6 0 -1.079089 -1.264373 0.322251 3 6 0 0.249225 -1.257757 0.095631 4 6 0 0.949300 -0.020076 0.150516 5 6 0 0.301298 1.220263 0.406828 6 6 0 -1.035979 1.232821 0.585397 7 1 0 -1.560347 2.157146 0.791676 8 1 0 0.881518 2.131502 0.403934 9 35 0 2.743027 -0.014822 -0.176698 10 1 0 0.790265 -2.164114 -0.135969 11 1 0 -1.659185 -2.178687 0.283808 12 7 0 -3.080000 0.044103 -0.242962 13 8 0 -3.226619 1.048761 -0.878899 14 8 0 -3.789562 -0.915449 -0.177153 15 1 0 -2.240809 -0.131834 1.663512 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2229812 0.4069393 0.3790112 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 727.9619963163 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= 4.41D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002786 -0.002752 -0.002659 Ang= 0.54 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) = -3010.63290066 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000926459 -0.010513375 0.002339720 2 6 -0.001594791 0.002241272 -0.001451407 3 6 0.002116148 0.001985385 0.000522736 4 6 -0.001130339 -0.002402627 0.000289422 5 6 -0.001049660 -0.002915241 -0.000434026 6 6 0.000071820 0.010272359 -0.000053406 7 1 0.000283047 -0.003843133 -0.000156104 8 1 -0.000092232 0.000772453 0.000023840 9 35 0.000678109 0.000664050 0.000652223 10 1 0.000042921 -0.000129230 -0.000208238 11 1 0.000109687 -0.000997488 -0.000132747 12 7 -0.000373905 0.004354666 -0.004026994 13 8 -0.000516710 0.000310860 0.001547615 14 8 0.000098778 -0.001467684 0.001420378 15 1 0.000430667 0.001667734 -0.000333013 ------------------------------------------------------------------- Cartesian Forces: Max 0.010513375 RMS 0.002670465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350662 RMS 0.000804043 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -6.33D-04 DEPred=-8.35D-04 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 7.1352D-01 1.1990D+00 Trust test= 7.57D-01 RLast= 4.00D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00315 0.01055 0.01144 0.01552 Eigenvalues --- 0.01710 0.02718 0.02819 0.02976 0.03485 Eigenvalues --- 0.05812 0.06963 0.07414 0.15479 0.15883 Eigenvalues --- 0.16001 0.16006 0.17345 0.18723 0.20127 Eigenvalues --- 0.21933 0.23619 0.24111 0.24862 0.25038 Eigenvalues --- 0.26014 0.29650 0.30634 0.31976 0.33175 Eigenvalues --- 0.33235 0.33439 0.34640 0.43789 0.50532 Eigenvalues --- 0.54487 0.58686 0.94180 0.94850 RFO step: Lambda=-2.17237222D-03 EMin= 1.45865568D-03 Quartic linear search produced a step of -0.10876. Iteration 1 RMS(Cart)= 0.07520816 RMS(Int)= 0.00708677 Iteration 2 RMS(Cart)= 0.00882085 RMS(Int)= 0.00096811 Iteration 3 RMS(Cart)= 0.00006562 RMS(Int)= 0.00096589 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00096589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79326 -0.00076 0.00061 -0.00954 -0.00855 2.78470 R2 2.78683 0.00006 0.00216 -0.03206 -0.02906 2.75778 R3 2.95399 -0.00154 -0.00054 -0.00002 -0.00056 2.95343 R4 2.07611 0.00123 -0.00020 0.00515 0.00495 2.08107 R5 2.54645 0.00151 -0.00039 0.00841 0.00761 2.55406 R6 2.04751 -0.00002 0.00011 -0.00174 -0.00163 2.04588 R7 2.68911 -0.00132 0.00022 -0.00659 -0.00719 2.68192 R8 2.04217 -0.00020 0.00014 -0.00279 -0.00265 2.03952 R9 2.68849 0.00023 -0.00031 0.00310 0.00236 2.69085 R10 3.44561 0.00097 0.00143 -0.01863 -0.01720 3.42841 R11 2.54963 -0.00075 -0.00098 0.01363 0.01306 2.56269 R12 2.04145 -0.00002 0.00010 -0.00130 -0.00120 2.04024 R13 2.04570 0.00001 0.00008 -0.00121 -0.00113 2.04457 R14 2.26393 -0.00144 0.00060 -0.00963 -0.00904 2.25489 R15 2.25864 0.00035 0.00035 -0.00545 -0.00510 2.25354 A1 2.03385 -0.00007 -0.00055 0.00919 0.00793 2.04178 A2 1.88014 0.00098 -0.00221 0.04486 0.04077 1.92091 A3 1.89655 -0.00040 0.00219 -0.04094 -0.03946 1.85709 A4 1.93885 0.00072 -0.00190 0.03918 0.03512 1.97397 A5 1.91532 -0.00074 0.00176 -0.04261 -0.04128 1.87403 A6 1.78178 -0.00056 0.00080 -0.01298 -0.01078 1.77101 A7 2.11669 0.00001 0.00019 -0.00141 -0.00039 2.11630 A8 2.04172 -0.00008 0.00004 -0.00173 -0.00219 2.03953 A9 2.12461 0.00007 -0.00021 0.00270 0.00197 2.12659 A10 2.07457 0.00002 0.00037 -0.00460 -0.00471 2.06986 A11 2.12403 -0.00002 -0.00036 0.00445 0.00402 2.12805 A12 2.08453 -0.00001 0.00000 -0.00023 -0.00030 2.08423 A13 2.14260 -0.00034 0.00009 -0.00177 -0.00209 2.14051 A14 2.07095 0.00013 -0.00005 0.00011 0.00000 2.07096 A15 2.06906 0.00023 0.00002 0.00040 0.00038 2.06944 A16 2.07534 0.00061 0.00018 0.00071 0.00192 2.07726 A17 2.08321 -0.00032 0.00030 -0.00479 -0.00503 2.07818 A18 2.12334 -0.00026 -0.00034 0.00315 0.00231 2.12565 A19 2.11343 -0.00004 0.00063 -0.00414 -0.00452 2.10892 A20 2.05357 0.00015 0.00050 0.00239 -0.00153 2.05204 A21 2.10979 0.00012 -0.00043 0.01681 0.01189 2.12168 A22 2.02898 -0.00021 -0.00049 0.00643 0.00594 2.03492 A23 2.00173 0.00047 0.00050 -0.00420 -0.00371 1.99802 A24 2.25212 -0.00021 0.00003 -0.00203 -0.00201 2.25010 D1 0.11735 -0.00090 -0.00823 0.04849 0.04069 0.15804 D2 -3.04372 -0.00066 -0.00492 0.02319 0.01856 -3.02516 D3 2.30903 0.00086 -0.01293 0.14591 0.13352 2.44255 D4 -0.85203 0.00109 -0.00962 0.12061 0.11139 -0.74065 D5 -2.05642 0.00049 -0.01208 0.13334 0.12098 -1.93544 D6 1.06570 0.00073 -0.00877 0.10804 0.09884 1.16454 D7 -0.16107 0.00168 0.01061 -0.01365 -0.00331 -0.16438 D8 3.10076 -0.00043 -0.00321 -0.15587 -0.15873 2.94203 D9 -2.32289 -0.00025 0.01559 -0.11634 -0.10114 -2.42404 D10 0.93894 -0.00235 0.00177 -0.25856 -0.25657 0.68237 D11 2.00311 0.00045 0.01469 -0.09810 -0.08303 1.92008 D12 -1.01824 -0.00166 0.00088 -0.24032 -0.23845 -1.25670 D13 -2.20845 0.00008 0.01060 -0.15171 -0.14247 -2.35092 D14 0.95905 -0.00186 0.00835 -0.15932 -0.15233 0.80672 D15 0.03857 0.00126 0.00703 -0.07799 -0.06967 -0.03110 D16 -3.07712 -0.00068 0.00478 -0.08560 -0.07952 3.12655 D17 2.07926 0.00041 0.00865 -0.11723 -0.10852 1.97074 D18 -1.03643 -0.00153 0.00641 -0.12484 -0.11838 -1.15481 D19 -0.02960 -0.00025 0.00225 -0.04205 -0.03989 -0.06949 D20 3.12356 0.00014 0.00109 -0.00299 -0.00200 3.12156 D21 3.13240 -0.00049 -0.00122 -0.01550 -0.01659 3.11580 D22 0.00238 -0.00010 -0.00238 0.02357 0.02129 0.02367 D23 -0.02439 0.00074 0.00196 0.00353 0.00530 -0.01909 D24 -3.12898 -0.00015 -0.00224 0.04423 0.04194 -3.08704 D25 3.10590 0.00037 0.00309 -0.03460 -0.03158 3.07432 D26 0.00131 -0.00053 -0.00111 0.00610 0.00506 0.00637 D27 -0.01871 0.00000 0.00039 0.03050 0.03096 0.01225 D28 -3.10653 -0.00061 -0.00439 0.04953 0.04542 -3.06111 D29 3.08592 0.00089 0.00459 -0.01017 -0.00566 3.08026 D30 -0.00191 0.00028 -0.00019 0.00887 0.00880 0.00689 D31 0.11376 -0.00122 -0.00685 -0.02356 -0.03032 0.08344 D32 3.13124 0.00096 0.00741 0.12219 0.13039 -3.02155 D33 -3.08289 -0.00060 -0.00196 -0.04331 -0.04542 -3.12831 D34 -0.06541 0.00158 0.01230 0.10244 0.11529 0.04989 Item Value Threshold Converged? Maximum Force 0.002351 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.324574 0.001800 NO RMS Displacement 0.079754 0.001200 NO Predicted change in Energy=-1.529312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197254 -0.044382 0.084017 2 6 0 0.011174 -0.166081 1.540749 3 6 0 1.046910 -0.012096 2.395280 4 6 0 2.345922 0.186590 1.859320 5 6 0 2.604173 0.207414 0.459154 6 6 0 1.570016 0.045345 -0.402999 7 1 0 1.731142 -0.055580 -1.468102 8 1 0 3.624348 0.287741 0.115009 9 35 0 3.749585 0.307524 3.002365 10 1 0 0.919553 -0.080893 3.464795 11 1 0 -0.997375 -0.344100 1.891793 12 7 0 -0.646385 -1.131575 -0.656860 13 8 0 -0.099027 -1.725716 -1.535048 14 8 0 -1.768409 -1.236959 -0.266913 15 1 0 -0.320389 0.879006 -0.219555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473602 0.000000 3 C 2.462701 1.351549 0.000000 4 C 2.796752 2.382627 1.419212 0.000000 5 C 2.448957 2.834253 2.494361 1.423935 0.000000 6 C 1.459353 2.500569 2.847334 2.395844 1.356118 7 H 2.182204 3.467519 3.923747 3.392395 2.132057 8 H 3.443289 3.910718 3.454378 2.165000 1.079651 9 Br 4.610819 4.041824 2.788397 1.814235 2.791042 10 H 3.457269 2.129404 1.079266 2.164169 3.457592 11 H 2.187469 1.082633 2.131391 3.385309 3.915069 12 N 1.562886 2.488784 3.665520 4.125848 3.688428 13 O 2.352878 3.450381 4.438147 4.599612 3.875710 14 O 2.325774 2.753423 4.063691 4.845109 4.661852 15 H 1.101252 2.073840 3.082359 3.451141 3.076482 6 7 8 9 10 6 C 0.000000 7 H 1.081939 0.000000 8 H 2.132456 2.491654 0.000000 9 Br 4.051638 4.918439 2.890139 0.000000 10 H 3.924140 4.999280 4.321212 2.893751 0.000000 11 H 3.465434 4.337850 4.991644 4.918497 2.493637 12 N 2.522304 2.732858 4.566114 5.897922 4.532563 13 O 2.684007 2.478579 4.543151 6.287607 5.361099 14 O 3.578813 3.883989 5.617153 6.597111 4.742075 15 H 2.074192 2.577033 4.002809 5.222265 4.004160 11 12 13 14 15 11 H 0.000000 12 N 2.690528 0.000000 13 O 3.802516 1.193238 0.000000 14 O 2.460021 1.192520 2.152646 0.000000 15 H 2.532211 2.083254 2.926448 2.564433 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 -1.785797 -0.014152 0.586300 2 6 0 -1.056638 -1.254523 0.268009 3 6 0 0.284323 -1.256009 0.099173 4 6 0 0.976663 -0.018158 0.149693 5 6 0 0.312644 1.225720 0.348282 6 6 0 -1.033746 1.234183 0.510205 7 1 0 -1.593079 2.159287 0.554047 8 1 0 0.885730 2.139552 0.302146 9 35 0 2.763898 -0.007538 -0.161957 10 1 0 0.831489 -2.161022 -0.116173 11 1 0 -1.639907 -2.165126 0.216102 12 7 0 -3.133740 0.032945 -0.203284 13 8 0 -3.404785 1.065566 -0.736245 14 8 0 -3.761028 -0.980744 -0.170921 15 1 0 -2.142663 -0.120418 1.622693 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3418242 0.4003607 0.3705052 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 727.0654088105 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= 4.35D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000581 -0.002338 -0.003485 Ang= 0.49 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) = -3010.63351274 A.U. after 15 cycles NFock= 15 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 -0.005012198 -0.004757386 0.002676663 2 6 -0.001186670 0.001847904 0.001796644 3 6 -0.001313073 0.000297265 -0.003343290 4 6 -0.002813290 -0.003258982 -0.005316776 5 6 -0.005714259 -0.000197656 -0.002559125 6 6 0.011508622 -0.004310587 0.002281469 7 1 0.000805752 0.002391453 -0.000745696 8 1 0.000062689 0.001074542 -0.000787099 9 35 0.005280253 0.001571160 0.004250761 10 1 -0.000848331 0.000454701 0.000665445 11 1 -0.000243315 -0.000697516 0.000451277 12 7 0.003383549 0.005170192 0.002441513 13 8 0.003223024 -0.001248121 -0.003598598 14 8 -0.005284041 -0.000842972 0.002570198 15 1 -0.001848711 0.002506003 -0.000783385 ------------------------------------------------------------------- Cartesian Forces: Max 0.011508622 RMS 0.003306775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007313549 RMS 0.001940479 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 8 9 DE= -6.12D-04 DEPred=-1.53D-03 R= 4.00D-01 Trust test= 4.00D-01 RLast= 5.93D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00401 0.01116 0.01512 0.01544 Eigenvalues --- 0.02008 0.02720 0.02779 0.02896 0.02918 Eigenvalues --- 0.05927 0.06852 0.07036 0.15619 0.15985 Eigenvalues --- 0.15993 0.16001 0.18175 0.19109 0.20638 Eigenvalues --- 0.21937 0.23589 0.24710 0.24921 0.25970 Eigenvalues --- 0.26531 0.29558 0.30553 0.32053 0.33190 Eigenvalues --- 0.33236 0.33464 0.34668 0.44591 0.50392 Eigenvalues --- 0.54510 0.59993 0.94736 0.96231 RFO step: Lambda=-1.02696924D-03 EMin= 1.61311012D-03 Quartic linear search produced a step of -0.30890. Iteration 1 RMS(Cart)= 0.04120051 RMS(Int)= 0.00163379 Iteration 2 RMS(Cart)= 0.00186611 RMS(Int)= 0.00017596 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00017595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78470 -0.00044 0.00264 -0.00455 -0.00204 2.78266 R2 2.75778 0.00731 0.00898 0.01177 0.02057 2.77835 R3 2.95343 -0.00354 0.00017 -0.01011 -0.00993 2.94349 R4 2.08107 0.00319 -0.00153 0.01007 0.00854 2.08961 R5 2.55406 -0.00177 -0.00235 0.00160 -0.00072 2.55334 R6 2.04588 0.00049 0.00050 0.00077 0.00127 2.04715 R7 2.68192 0.00193 0.00222 -0.00261 -0.00022 2.68170 R8 2.03952 0.00073 0.00082 0.00091 0.00173 2.04124 R9 2.69085 -0.00095 -0.00073 -0.00186 -0.00244 2.68841 R10 3.42841 0.00687 0.00531 0.02143 0.02675 3.45515 R11 2.56269 -0.00681 -0.00404 -0.00465 -0.00871 2.55398 R12 2.04024 0.00039 0.00037 0.00079 0.00116 2.04141 R13 2.04457 0.00063 0.00035 0.00102 0.00137 2.04594 R14 2.25489 0.00474 0.00279 -0.00021 0.00259 2.25748 R15 2.25354 0.00589 0.00158 0.00293 0.00450 2.25804 A1 2.04178 0.00003 -0.00245 0.00342 0.00120 2.04298 A2 1.92091 0.00116 -0.01260 0.02713 0.01499 1.93590 A3 1.85709 -0.00064 0.01219 -0.02488 -0.01253 1.84456 A4 1.97397 -0.00083 -0.01085 0.01605 0.00566 1.97963 A5 1.87403 0.00049 0.01275 -0.02028 -0.00745 1.86659 A6 1.77101 -0.00030 0.00333 -0.00892 -0.00590 1.76510 A7 2.11630 -0.00199 0.00012 -0.00658 -0.00664 2.10966 A8 2.03953 0.00133 0.00068 0.00384 0.00463 2.04416 A9 2.12659 0.00067 -0.00061 0.00243 0.00195 2.12853 A10 2.06986 0.00146 0.00145 0.00395 0.00557 2.07543 A11 2.12805 -0.00140 -0.00124 -0.00489 -0.00613 2.12192 A12 2.08423 -0.00004 0.00009 0.00075 0.00084 2.08507 A13 2.14051 0.00000 0.00064 -0.00025 0.00043 2.14095 A14 2.07096 0.00028 0.00000 0.00195 0.00166 2.07262 A15 2.06944 -0.00019 -0.00012 0.00017 -0.00024 2.06919 A16 2.07726 0.00054 -0.00059 0.00241 0.00166 2.07892 A17 2.07818 0.00043 0.00155 0.00227 0.00365 2.08183 A18 2.12565 -0.00092 -0.00071 -0.00281 -0.00371 2.12194 A19 2.10892 -0.00007 0.00139 -0.00560 -0.00406 2.10485 A20 2.05204 0.00102 0.00047 0.00498 0.00607 2.05810 A21 2.12168 -0.00090 -0.00367 0.00119 -0.00188 2.11980 A22 2.03492 -0.00196 -0.00183 -0.00395 -0.00579 2.02913 A23 1.99802 0.00069 0.00115 0.00168 0.00283 2.00085 A24 2.25010 0.00127 0.00062 0.00225 0.00288 2.25298 D1 0.15804 0.00003 -0.01257 0.02416 0.01150 0.16954 D2 -3.02516 0.00007 -0.00573 0.01587 0.01007 -3.01509 D3 2.44255 0.00000 -0.04124 0.07750 0.03617 2.47873 D4 -0.74065 0.00004 -0.03441 0.06922 0.03474 -0.70591 D5 -1.93544 -0.00014 -0.03737 0.06697 0.02967 -1.90578 D6 1.16454 -0.00010 -0.03053 0.05868 0.02823 1.19278 D7 -0.16438 -0.00034 0.00102 -0.01465 -0.01362 -0.17800 D8 2.94203 0.00125 0.04903 0.00363 0.05264 2.99467 D9 -2.42404 -0.00126 0.03124 -0.07448 -0.04316 -2.46720 D10 0.68237 0.00033 0.07925 -0.05619 0.02309 0.70546 D11 1.92008 -0.00077 0.02565 -0.06011 -0.03460 1.88548 D12 -1.25670 0.00082 0.07366 -0.04182 0.03165 -1.22504 D13 -2.35092 -0.00062 0.04401 -0.16239 -0.11810 -2.46902 D14 0.80672 -0.00074 0.04705 -0.16107 -0.11373 0.69299 D15 -0.03110 -0.00024 0.02152 -0.11819 -0.09695 -0.12804 D16 3.12655 -0.00037 0.02456 -0.11687 -0.09258 3.03396 D17 1.97074 -0.00019 0.03352 -0.14011 -0.10660 1.86414 D18 -1.15481 -0.00031 0.03657 -0.13879 -0.10223 -1.25704 D19 -0.06949 -0.00026 0.01232 -0.02157 -0.00924 -0.07873 D20 3.12156 -0.00062 0.00062 -0.01703 -0.01641 3.10516 D21 3.11580 -0.00032 0.00513 -0.01289 -0.00779 3.10801 D22 0.02367 -0.00067 -0.00658 -0.00835 -0.01495 0.00872 D23 -0.01909 0.00039 -0.00164 0.00978 0.00816 -0.01093 D24 -3.08704 -0.00116 -0.01296 -0.02047 -0.03347 -3.12051 D25 3.07432 0.00069 0.00976 0.00519 0.01496 3.08927 D26 0.00637 -0.00086 -0.00156 -0.02507 -0.02667 -0.02030 D27 0.01225 -0.00054 -0.00956 -0.00057 -0.01013 0.00212 D28 -3.06111 -0.00133 -0.01403 -0.03091 -0.04504 -3.10615 D29 3.08026 0.00103 0.00175 0.02973 0.03149 3.11175 D30 0.00689 0.00024 -0.00272 -0.00061 -0.00341 0.00348 D31 0.08344 0.00037 0.00937 0.00301 0.01235 0.09579 D32 -3.02155 -0.00133 -0.04028 -0.01608 -0.05644 -3.07799 D33 -3.12831 0.00124 0.01403 0.03442 0.04839 -3.07992 D34 0.04989 -0.00046 -0.03561 0.01533 -0.02040 0.02949 Item Value Threshold Converged? Maximum Force 0.007314 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.167282 0.001800 NO RMS Displacement 0.041123 0.001200 NO Predicted change in Energy=-7.485389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202495 -0.070878 0.086846 2 6 0 0.008733 -0.176719 1.542720 3 6 0 1.044655 -0.009912 2.394009 4 6 0 2.347244 0.174181 1.861837 5 6 0 2.612259 0.177756 0.464098 6 6 0 1.587939 0.001825 -0.399840 7 1 0 1.753992 -0.060291 -1.467892 8 1 0 3.629986 0.289682 0.119597 9 35 0 3.750635 0.366038 3.017989 10 1 0 0.909240 -0.052132 3.464835 11 1 0 -1.000604 -0.351523 1.895184 12 7 0 -0.664424 -1.122382 -0.667476 13 8 0 -0.160508 -1.637194 -1.620430 14 8 0 -1.758789 -1.282516 -0.215242 15 1 0 -0.294362 0.870303 -0.213230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472520 0.000000 3 C 2.456817 1.351167 0.000000 4 C 2.794744 2.386127 1.419097 0.000000 5 C 2.451754 2.840322 2.493422 1.422645 0.000000 6 C 1.470239 2.509842 2.846205 2.391952 1.351508 7 H 2.196466 3.481848 3.926827 3.390283 2.127410 8 H 3.446559 3.918710 3.456391 2.166603 1.080267 9 Br 4.622963 4.058674 2.802323 1.828388 2.802447 10 H 3.451181 2.126256 1.080180 2.165336 3.457968 11 H 2.190045 1.083304 2.132747 3.389036 3.921852 12 N 1.557630 2.496474 3.678482 4.141092 3.702360 13 O 2.345189 3.488143 4.496241 4.657905 3.915040 14 O 2.325072 2.727150 4.035717 4.826565 4.658321 15 H 1.105773 2.066756 3.060301 3.430535 3.063795 6 7 8 9 10 6 C 0.000000 7 H 1.082666 0.000000 8 H 2.126648 2.482329 0.000000 9 Br 4.060968 4.928637 2.901907 0.000000 10 H 3.924189 5.004545 4.325496 2.906555 0.000000 11 H 3.477434 4.356936 5.000622 4.934557 2.490169 12 N 2.531523 2.759970 4.588612 5.940605 4.549489 13 O 2.689477 2.484995 4.594387 6.389437 5.432928 14 O 3.589456 3.924614 5.623417 6.597368 4.709054 15 H 2.081378 2.576030 3.981005 5.201640 3.978405 11 12 13 14 15 11 H 0.000000 12 N 2.697122 0.000000 13 O 3.836438 1.194607 0.000000 14 O 2.428063 1.194903 2.157510 0.000000 15 H 2.537134 2.077036 2.878484 2.603686 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 -1.786008 -0.006404 0.555760 2 6 0 -1.057747 -1.252907 0.265621 3 6 0 0.283165 -1.249903 0.099490 4 6 0 0.973378 -0.010037 0.112630 5 6 0 0.309277 1.236758 0.281118 6 6 0 -1.033003 1.250876 0.438148 7 1 0 -1.583571 2.180254 0.510939 8 1 0 0.884767 2.150424 0.249461 9 35 0 2.783386 -0.008268 -0.145963 10 1 0 0.832838 -2.162139 -0.080714 11 1 0 -1.637423 -2.167506 0.233490 12 7 0 -3.157028 0.021517 -0.182979 13 8 0 -3.494634 1.076199 -0.631033 14 8 0 -3.735077 -1.024121 -0.200112 15 1 0 -2.112610 -0.089200 1.608950 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3896436 0.3964399 0.3652654 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 724.9762085967 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= 4.33D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002302 -0.000695 -0.001468 Ang= 0.32 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) = -3010.63432148 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 -0.001279431 -0.002936200 0.000090667 2 6 -0.000349953 0.000842410 0.000446467 3 6 -0.000019561 -0.000448498 -0.000470549 4 6 0.000668840 0.000396028 -0.000730373 5 6 -0.001383416 0.000324058 -0.000053900 6 6 0.001461993 -0.000672259 0.000675074 7 1 -0.000101367 0.000342368 -0.000015403 8 1 -0.000004393 -0.000362129 -0.000176046 9 35 -0.000436437 -0.000131359 -0.000311908 10 1 -0.000298761 0.000180675 0.000155863 11 1 0.000328385 -0.000349186 0.000121066 12 7 0.003074165 0.003088861 0.002531010 13 8 0.000724696 -0.000404674 -0.001985320 14 8 -0.002418417 -0.000972071 0.000367529 15 1 0.000033656 0.001101974 -0.000644176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003088861 RMS 0.001130369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490023 RMS 0.000631701 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -8.09D-04 DEPred=-7.49D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.2000D+00 9.1413D-01 Trust test= 1.08D+00 RLast= 3.05D-01 DXMaxT set to 9.14D-01 ITU= 1 0 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00396 0.01093 0.01525 0.01570 Eigenvalues --- 0.02001 0.02712 0.02740 0.02844 0.02964 Eigenvalues --- 0.05975 0.06844 0.07174 0.15468 0.15980 Eigenvalues --- 0.15996 0.16025 0.17830 0.19756 0.20775 Eigenvalues --- 0.21913 0.23580 0.24240 0.24901 0.25997 Eigenvalues --- 0.26818 0.30048 0.30508 0.31920 0.33190 Eigenvalues --- 0.33267 0.33523 0.34701 0.43890 0.50303 Eigenvalues --- 0.54486 0.58939 0.93436 0.94779 RFO step: Lambda=-3.34413521D-04 EMin= 1.49969056D-03 Quartic linear search produced a step of 0.24357. Iteration 1 RMS(Cart)= 0.05521146 RMS(Int)= 0.00343955 Iteration 2 RMS(Cart)= 0.00367499 RMS(Int)= 0.00008574 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00008531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78266 0.00000 -0.00050 -0.00165 -0.00213 2.78053 R2 2.77835 0.00014 0.00501 -0.00400 0.00107 2.77941 R3 2.94349 -0.00236 -0.00242 -0.00895 -0.01137 2.93213 R4 2.08961 0.00110 0.00208 0.00545 0.00753 2.09714 R5 2.55334 -0.00048 -0.00018 0.00044 0.00023 2.55357 R6 2.04715 -0.00021 0.00031 -0.00069 -0.00038 2.04676 R7 2.68170 0.00027 -0.00005 -0.00239 -0.00250 2.67921 R8 2.04124 0.00018 0.00042 0.00067 0.00109 2.04233 R9 2.68841 -0.00079 -0.00059 -0.00245 -0.00306 2.68534 R10 3.45515 -0.00055 0.00651 -0.00667 -0.00016 3.45499 R11 2.55398 -0.00165 -0.00212 0.00005 -0.00204 2.55194 R12 2.04141 0.00002 0.00028 0.00025 0.00053 2.04194 R13 2.04594 -0.00002 0.00033 -0.00015 0.00019 2.04613 R14 2.25748 0.00206 0.00063 0.00077 0.00140 2.25888 R15 2.25804 0.00249 0.00110 0.00259 0.00368 2.26172 A1 2.04298 0.00013 0.00029 0.00150 0.00163 2.04461 A2 1.93590 0.00104 0.00365 0.01757 0.02106 1.95696 A3 1.84456 -0.00006 -0.00305 -0.00762 -0.01072 1.83384 A4 1.97963 -0.00109 0.00138 0.00105 0.00212 1.98174 A5 1.86659 -0.00010 -0.00181 -0.01454 -0.01642 1.85017 A6 1.76510 0.00009 -0.00144 -0.00147 -0.00280 1.76231 A7 2.10966 -0.00051 -0.00162 -0.00247 -0.00403 2.10562 A8 2.04416 0.00047 0.00113 0.00260 0.00370 2.04786 A9 2.12853 0.00004 0.00047 -0.00011 0.00034 2.12888 A10 2.07543 0.00004 0.00136 0.00011 0.00145 2.07688 A11 2.12192 -0.00026 -0.00149 -0.00180 -0.00329 2.11863 A12 2.08507 0.00023 0.00021 0.00147 0.00168 2.08675 A13 2.14095 0.00012 0.00011 0.00001 0.00006 2.14100 A14 2.07262 -0.00013 0.00040 -0.00038 -0.00005 2.07257 A15 2.06919 0.00001 -0.00006 -0.00011 -0.00024 2.06895 A16 2.07892 0.00009 0.00040 0.00049 0.00094 2.07985 A17 2.08183 0.00016 0.00089 0.00038 0.00116 2.08299 A18 2.12194 -0.00025 -0.00090 -0.00140 -0.00241 2.11953 A19 2.10485 0.00013 -0.00099 -0.00182 -0.00284 2.10201 A20 2.05810 -0.00013 0.00148 -0.00089 0.00028 2.05838 A21 2.11980 0.00000 -0.00046 0.00263 0.00188 2.12168 A22 2.02913 -0.00077 -0.00141 -0.00366 -0.00516 2.02397 A23 2.00085 0.00136 0.00069 0.00585 0.00644 2.00729 A24 2.25298 -0.00059 0.00070 -0.00266 -0.00205 2.25094 D1 0.16954 0.00003 0.00280 0.01657 0.01938 0.18892 D2 -3.01509 0.00018 0.00245 0.01715 0.01960 -2.99550 D3 2.47873 -0.00039 0.00881 0.03784 0.04677 2.52550 D4 -0.70591 -0.00025 0.00846 0.03842 0.04699 -0.65892 D5 -1.90578 0.00013 0.00723 0.03983 0.04702 -1.85876 D6 1.19278 0.00027 0.00688 0.04041 0.04724 1.24001 D7 -0.17800 -0.00001 -0.00332 -0.01165 -0.01501 -0.19301 D8 2.99467 0.00019 0.01282 -0.00901 0.00378 2.99844 D9 -2.46720 -0.00055 -0.01051 -0.04096 -0.05142 -2.51861 D10 0.70546 -0.00036 0.00562 -0.03831 -0.03262 0.67284 D11 1.88548 -0.00008 -0.00843 -0.03131 -0.03970 1.84578 D12 -1.22504 0.00012 0.00771 -0.02867 -0.02091 -1.24595 D13 -2.46902 -0.00033 -0.02876 -0.14350 -0.17239 -2.64140 D14 0.69299 0.00002 -0.02770 -0.12170 -0.14953 0.54346 D15 -0.12804 -0.00017 -0.02361 -0.12322 -0.14672 -0.27476 D16 3.03396 0.00017 -0.02255 -0.10142 -0.12386 2.91010 D17 1.86414 -0.00068 -0.02596 -0.14056 -0.16651 1.69763 D18 -1.25704 -0.00034 -0.02490 -0.11876 -0.14365 -1.40069 D19 -0.07873 -0.00005 -0.00225 -0.00896 -0.01120 -0.08993 D20 3.10516 -0.00008 -0.00400 -0.00321 -0.00721 3.09795 D21 3.10801 -0.00022 -0.00190 -0.00964 -0.01150 3.09651 D22 0.00872 -0.00024 -0.00364 -0.00389 -0.00752 0.00120 D23 -0.01093 -0.00001 0.00199 -0.00361 -0.00163 -0.01257 D24 -3.12051 0.00010 -0.00815 0.01438 0.00621 -3.11429 D25 3.08927 0.00000 0.00364 -0.00932 -0.00567 3.08360 D26 -0.02030 0.00011 -0.00650 0.00867 0.00218 -0.01812 D27 0.00212 0.00010 -0.00247 0.00848 0.00601 0.00813 D28 -3.10615 0.00014 -0.01097 0.02616 0.01520 -3.09095 D29 3.11175 -0.00001 0.00767 -0.00948 -0.00182 3.10993 D30 0.00348 0.00003 -0.00083 0.00820 0.00737 0.01085 D31 0.09579 -0.00010 0.00301 -0.00041 0.00261 0.09840 D32 -3.07799 -0.00030 -0.01375 -0.00322 -0.01690 -3.09489 D33 -3.07992 -0.00013 0.01179 -0.01847 -0.00670 -3.08662 D34 0.02949 -0.00034 -0.00497 -0.02128 -0.02622 0.00327 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.274111 0.001800 NO RMS Displacement 0.055144 0.001200 NO Predicted change in Energy=-1.969676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209285 -0.096813 0.092063 2 6 0 0.009751 -0.185672 1.547152 3 6 0 1.042126 0.008864 2.397058 4 6 0 2.344199 0.190997 1.866473 5 6 0 2.615030 0.162982 0.471779 6 6 0 1.596593 -0.035396 -0.392566 7 1 0 1.764709 -0.106429 -1.459840 8 1 0 3.634828 0.260976 0.128277 9 35 0 3.742568 0.410422 3.023671 10 1 0 0.901288 -0.014066 3.468353 11 1 0 -0.997172 -0.370696 1.900677 12 7 0 -0.673293 -1.111499 -0.681870 13 8 0 -0.238265 -1.492141 -1.728160 14 8 0 -1.721498 -1.368227 -0.164362 15 1 0 -0.261657 0.862936 -0.205699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471392 0.000000 3 C 2.453119 1.351289 0.000000 4 C 2.790918 2.386104 1.417775 0.000000 5 C 2.449344 2.839977 2.490879 1.421023 0.000000 6 C 1.470803 2.510609 2.844537 2.390277 1.350429 7 H 2.197234 3.482550 3.925695 3.389488 2.127623 8 H 3.444368 3.918403 3.454422 2.166090 1.080548 9 Br 4.619059 4.058246 2.801121 1.828303 2.800843 10 H 3.447470 2.124924 1.080757 2.165655 3.456547 11 H 2.191264 1.083101 2.132884 3.388425 3.921042 12 N 1.551614 2.508435 3.698334 4.158823 3.710564 13 O 2.336761 3.534973 4.572727 4.735341 3.964903 14 O 2.325977 2.706462 4.011841 4.804722 4.642709 15 H 1.109759 2.060516 3.033749 3.396451 3.037143 6 7 8 9 10 6 C 0.000000 7 H 1.082766 0.000000 8 H 2.124503 2.480816 0.000000 9 Br 4.058896 4.927569 2.901250 0.000000 10 H 3.923085 5.004110 4.324812 2.907026 0.000000 11 H 3.478363 4.357855 4.999584 4.933193 2.487759 12 N 2.528652 2.749411 4.593467 5.962140 4.572529 13 O 2.696780 2.450326 4.639033 6.484341 5.521506 14 O 3.583049 3.927344 5.606261 6.571390 4.680746 15 H 2.072442 2.572683 3.956828 5.164051 3.952244 11 12 13 14 15 11 H 0.000000 12 N 2.706148 0.000000 13 O 3.873246 1.195349 0.000000 14 O 2.405016 1.196853 2.158888 0.000000 15 H 2.549441 2.072336 2.804429 2.666633 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 -1.780642 -0.000445 0.519954 2 6 0 -1.048107 -1.252478 0.273377 3 6 0 0.295295 -1.247204 0.127692 4 6 0 0.979330 -0.005555 0.105526 5 6 0 0.308092 1.242089 0.215670 6 6 0 -1.034871 1.256712 0.356729 7 1 0 -1.590000 2.185279 0.401191 8 1 0 0.877406 2.157775 0.145068 9 35 0 2.791701 -0.004195 -0.135304 10 1 0 0.849737 -2.164023 -0.013985 11 1 0 -1.623359 -2.170017 0.255652 12 7 0 -3.170322 0.009172 -0.170121 13 8 0 -3.591331 1.082971 -0.484071 14 8 0 -3.692393 -1.063040 -0.271418 15 1 0 -2.075865 -0.044560 1.588814 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4420002 0.3945050 0.3620825 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 724.5892948613 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= 4.37D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001886 -0.000689 -0.002187 Ang= 0.34 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) = -3010.63453831 A.U. after 15 cycles NFock= 15 Conv=0.55D-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 -0.001040417 -0.000586975 0.000046398 2 6 -0.000087203 0.000136552 0.000137908 3 6 -0.000992159 -0.000414604 0.000524517 4 6 0.001323899 -0.000191371 -0.000278108 5 6 0.000182387 -0.000256007 0.000094312 6 6 -0.000128791 0.000425683 -0.000209458 7 1 -0.000321688 -0.000359227 0.000130312 8 1 -0.000134350 0.000121159 -0.000072690 9 35 -0.000187013 0.000122144 -0.000013996 10 1 -0.000028468 0.000227434 -0.000194100 11 1 0.000306293 -0.000093128 0.000039567 12 7 0.000016831 0.002862768 0.001581089 13 8 0.000404146 -0.000789394 -0.000823718 14 8 0.000240985 -0.001015787 -0.000539080 15 1 0.000445547 -0.000189247 -0.000422951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862768 RMS 0.000660101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311999 RMS 0.000385013 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.17D-04 DEPred=-1.97D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 1.5374D+00 1.1844D+00 Trust test= 1.10D+00 RLast= 3.95D-01 DXMaxT set to 1.18D+00 ITU= 1 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00126 0.00399 0.01145 0.01521 0.01614 Eigenvalues --- 0.01997 0.02695 0.02743 0.02818 0.03047 Eigenvalues --- 0.06046 0.06702 0.07516 0.15135 0.15881 Eigenvalues --- 0.15996 0.16058 0.16997 0.19737 0.20959 Eigenvalues --- 0.21901 0.23163 0.23670 0.24907 0.25994 Eigenvalues --- 0.27025 0.29408 0.30514 0.32155 0.33221 Eigenvalues --- 0.33249 0.33524 0.34708 0.43939 0.50885 Eigenvalues --- 0.54815 0.58670 0.92929 0.95308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.64545717D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22841 -0.22841 Iteration 1 RMS(Cart)= 0.02560164 RMS(Int)= 0.00068129 Iteration 2 RMS(Cart)= 0.00076149 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78053 0.00015 -0.00049 0.00049 0.00000 2.78053 R2 2.77941 -0.00029 0.00024 -0.00129 -0.00105 2.77836 R3 2.93213 -0.00117 -0.00260 -0.00614 -0.00874 2.92339 R4 2.09714 -0.00024 0.00172 -0.00013 0.00159 2.09873 R5 2.55357 -0.00001 0.00005 0.00031 0.00036 2.55393 R6 2.04676 -0.00026 -0.00009 -0.00101 -0.00110 2.04567 R7 2.67921 0.00109 -0.00057 0.00223 0.00166 2.68086 R8 2.04233 -0.00019 0.00025 -0.00071 -0.00046 2.04188 R9 2.68534 0.00002 -0.00070 -0.00006 -0.00075 2.68459 R10 3.45499 -0.00014 -0.00004 -0.00042 -0.00045 3.45454 R11 2.55194 0.00011 -0.00047 0.00027 -0.00020 2.55174 R12 2.04194 -0.00009 0.00012 -0.00027 -0.00015 2.04179 R13 2.04613 -0.00015 0.00004 -0.00049 -0.00044 2.04569 R14 2.25888 0.00112 0.00032 0.00156 0.00188 2.26076 R15 2.26172 -0.00022 0.00084 -0.00003 0.00081 2.26253 A1 2.04461 0.00006 0.00037 -0.00091 -0.00059 2.04401 A2 1.95696 0.00077 0.00481 0.00671 0.01150 1.96846 A3 1.83384 0.00018 -0.00245 0.00510 0.00263 1.83647 A4 1.98174 -0.00091 0.00048 -0.00724 -0.00681 1.97493 A5 1.85017 -0.00011 -0.00375 -0.00390 -0.00767 1.84250 A6 1.76231 0.00003 -0.00064 0.00087 0.00019 1.76249 A7 2.10562 -0.00007 -0.00092 -0.00091 -0.00184 2.10378 A8 2.04786 0.00017 0.00085 0.00162 0.00247 2.05033 A9 2.12888 -0.00010 0.00008 -0.00077 -0.00068 2.12819 A10 2.07688 0.00001 0.00033 0.00070 0.00102 2.07790 A11 2.11863 -0.00001 -0.00075 -0.00043 -0.00118 2.11745 A12 2.08675 0.00000 0.00038 0.00001 0.00039 2.08714 A13 2.14100 -0.00021 0.00001 -0.00104 -0.00104 2.13997 A14 2.07257 -0.00005 -0.00001 -0.00019 -0.00021 2.07236 A15 2.06895 0.00027 -0.00006 0.00150 0.00144 2.07039 A16 2.07985 -0.00008 0.00021 -0.00068 -0.00047 2.07938 A17 2.08299 0.00015 0.00026 0.00126 0.00152 2.08452 A18 2.11953 -0.00006 -0.00055 -0.00036 -0.00092 2.11862 A19 2.10201 0.00029 -0.00065 0.00109 0.00042 2.10243 A20 2.05838 -0.00049 0.00006 -0.00337 -0.00332 2.05507 A21 2.12168 0.00020 0.00043 0.00243 0.00285 2.12453 A22 2.02397 -0.00037 -0.00118 -0.00208 -0.00329 2.02069 A23 2.00729 0.00131 0.00147 0.00714 0.00859 2.01588 A24 2.25094 -0.00091 -0.00047 -0.00456 -0.00505 2.24588 D1 0.18892 0.00008 0.00443 0.00875 0.01316 0.20208 D2 -2.99550 0.00013 0.00448 0.00721 0.01167 -2.98383 D3 2.52550 -0.00041 0.01068 0.00402 0.01472 2.54022 D4 -0.65892 -0.00036 0.01073 0.00248 0.01323 -0.64568 D5 -1.85876 0.00005 0.01074 0.01052 0.02127 -1.83749 D6 1.24001 0.00010 0.01079 0.00898 0.01978 1.25979 D7 -0.19301 -0.00001 -0.00343 -0.01143 -0.01487 -0.20788 D8 2.99844 -0.00012 0.00086 -0.01480 -0.01395 2.98449 D9 -2.51861 -0.00027 -0.01174 -0.01285 -0.02456 -2.54318 D10 0.67284 -0.00038 -0.00745 -0.01622 -0.02364 0.64920 D11 1.84578 0.00018 -0.00907 -0.00832 -0.01739 1.82839 D12 -1.24595 0.00007 -0.00478 -0.01168 -0.01647 -1.26242 D13 -2.64140 0.00046 -0.03937 -0.02581 -0.06518 -2.70659 D14 0.54346 -0.00025 -0.03415 -0.03678 -0.07093 0.47253 D15 -0.27476 0.00043 -0.03351 -0.02763 -0.06114 -0.33591 D16 2.91010 -0.00028 -0.02829 -0.03860 -0.06689 2.84321 D17 1.69763 -0.00004 -0.03803 -0.03454 -0.07257 1.62505 D18 -1.40069 -0.00075 -0.03281 -0.04550 -0.07832 -1.47901 D19 -0.08993 -0.00010 -0.00256 -0.00258 -0.00512 -0.09505 D20 3.09795 -0.00015 -0.00165 -0.00948 -0.01112 3.08683 D21 3.09651 -0.00016 -0.00263 -0.00102 -0.00364 3.09287 D22 0.00120 -0.00021 -0.00172 -0.00792 -0.00963 -0.00843 D23 -0.01257 0.00005 -0.00037 -0.00169 -0.00206 -0.01463 D24 -3.11429 -0.00011 0.00142 -0.00973 -0.00831 -3.12260 D25 3.08360 0.00010 -0.00129 0.00507 0.00379 3.08739 D26 -0.01812 -0.00006 0.00050 -0.00297 -0.00246 -0.02059 D27 0.00813 0.00006 0.00137 -0.00077 0.00061 0.00874 D28 -3.09095 -0.00008 0.00347 -0.00660 -0.00313 -3.09408 D29 3.10993 0.00021 -0.00041 0.00722 0.00681 3.11675 D30 0.01085 0.00007 0.00168 0.00139 0.00308 0.01393 D31 0.09840 -0.00007 0.00060 0.00750 0.00810 0.10650 D32 -3.09489 0.00002 -0.00386 0.01082 0.00696 -3.08793 D33 -3.08662 0.00007 -0.00153 0.01350 0.01197 -3.07465 D34 0.00327 0.00016 -0.00599 0.01682 0.01083 0.01410 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.135339 0.001800 NO RMS Displacement 0.025660 0.001200 NO Predicted change in Energy=-5.569184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208862 -0.102583 0.096213 2 6 0 0.008794 -0.188696 1.551393 3 6 0 1.041495 0.012597 2.399630 4 6 0 2.344493 0.192640 1.868258 5 6 0 2.615036 0.153026 0.474195 6 6 0 1.596342 -0.053887 -0.387678 7 1 0 1.761553 -0.140657 -1.454003 8 1 0 3.633677 0.252571 0.127972 9 35 0 3.739608 0.434212 3.024592 10 1 0 0.898923 0.001981 3.470644 11 1 0 -0.996405 -0.375428 1.907143 12 7 0 -0.674966 -1.099473 -0.690066 13 8 0 -0.265193 -1.420523 -1.767216 14 8 0 -1.698138 -1.414885 -0.154237 15 1 0 -0.245588 0.865343 -0.203834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471391 0.000000 3 C 2.451994 1.351480 0.000000 4 C 2.790739 2.387742 1.418653 0.000000 5 C 2.449057 2.840709 2.490592 1.420624 0.000000 6 C 1.470246 2.509677 2.842773 2.389509 1.350324 7 H 2.194418 3.479494 3.923322 3.389443 2.128998 8 H 3.443327 3.919263 3.455057 2.166606 1.080467 9 Br 4.618412 4.059225 2.801455 1.828062 2.801473 10 H 3.445853 2.124197 1.080514 2.166487 3.456380 11 H 2.192392 1.082521 2.132169 3.389073 3.921110 12 N 1.546989 2.514196 3.705288 4.163137 3.707879 13 O 2.331107 3.550441 4.596072 4.757040 3.974381 14 O 2.328413 2.706719 4.008183 4.797655 4.632142 15 H 1.110600 2.063136 3.026844 3.384467 3.024944 6 7 8 9 10 6 C 0.000000 7 H 1.082531 0.000000 8 H 2.123804 2.482362 0.000000 9 Br 4.058992 4.929604 2.904242 0.000000 10 H 3.921245 5.001663 4.326099 2.907797 0.000000 11 H 3.477345 4.354165 4.999749 4.932953 2.485807 12 N 2.518637 2.727555 4.589293 5.969869 4.582776 13 O 2.690006 2.417408 4.646738 6.514592 5.551024 14 O 3.572172 3.909285 5.593595 6.564541 4.678888 15 H 2.066758 2.569742 3.941355 5.146883 3.944247 11 12 13 14 15 11 H 0.000000 12 N 2.715338 0.000000 13 O 3.889449 1.196344 0.000000 14 O 2.412921 1.197279 2.157560 0.000000 15 H 2.561145 2.069128 2.769428 2.704034 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 -1.778914 -0.002941 0.509297 2 6 0 -1.043708 -1.256191 0.277285 3 6 0 0.300205 -1.247627 0.134731 4 6 0 0.980913 -0.003586 0.095079 5 6 0 0.304271 1.242511 0.182079 6 6 0 -1.039159 1.253152 0.317946 7 1 0 -1.601894 2.177684 0.338984 8 1 0 0.869076 2.160120 0.102088 9 35 0 2.795283 -0.001199 -0.128238 10 1 0 0.858086 -2.165067 0.013972 11 1 0 -1.614604 -2.175896 0.268779 12 7 0 -3.174508 0.005279 -0.158104 13 8 0 -3.621757 1.084616 -0.415478 14 8 0 -3.679148 -1.069645 -0.310925 15 1 0 -2.058406 -0.023500 1.583957 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4691659 0.3937873 0.3610190 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 724.5261370184 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= 4.38D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 -0.000156 -0.000866 Ang= 0.10 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) = -3010.63459081 A.U. after 14 cycles NFock= 14 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 -0.000686270 -0.000302443 0.000020658 2 6 0.000172817 0.000147631 -0.000000260 3 6 -0.001053207 -0.000387758 0.000073504 4 6 0.000726792 0.000651536 -0.000333257 5 6 0.000434738 -0.000157597 0.000335459 6 6 0.000162677 0.000774714 -0.000400289 7 1 -0.000177775 0.000034743 -0.000004041 8 1 0.000025211 -0.000310901 0.000045316 9 35 -0.000089065 -0.000092197 0.000011682 10 1 0.000105623 -0.000074245 -0.000014292 11 1 -0.000115666 0.000108983 0.000086544 12 7 -0.000833403 -0.000200708 0.000758744 13 8 0.000200042 -0.000118415 -0.000558549 14 8 0.000724465 0.000227311 -0.000090907 15 1 0.000403021 -0.000300653 0.000069689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053207 RMS 0.000387984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793685 RMS 0.000209337 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -5.25D-05 DEPred=-5.57D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.9919D+00 5.5206D-01 Trust test= 9.43D-01 RLast= 1.84D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00087 0.00453 0.01145 0.01545 0.01652 Eigenvalues --- 0.02044 0.02667 0.02740 0.02848 0.03194 Eigenvalues --- 0.05975 0.06637 0.07529 0.15416 0.15749 Eigenvalues --- 0.16000 0.16029 0.18024 0.19739 0.20992 Eigenvalues --- 0.21863 0.23609 0.23701 0.24983 0.25989 Eigenvalues --- 0.27650 0.29659 0.30605 0.32170 0.33215 Eigenvalues --- 0.33309 0.33522 0.34698 0.44017 0.51041 Eigenvalues --- 0.54634 0.58472 0.92566 0.95836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.38162492D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83595 0.37776 -0.21370 Iteration 1 RMS(Cart)= 0.01527452 RMS(Int)= 0.00026341 Iteration 2 RMS(Cart)= 0.00027798 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78053 -0.00010 -0.00046 0.00018 -0.00027 2.78026 R2 2.77836 0.00040 0.00040 0.00181 0.00221 2.78057 R3 2.92339 -0.00004 -0.00100 -0.00196 -0.00296 2.92043 R4 2.09873 -0.00045 0.00135 -0.00154 -0.00019 2.09854 R5 2.55393 -0.00033 -0.00001 -0.00063 -0.00063 2.55330 R6 2.04567 0.00012 0.00010 -0.00002 0.00008 2.04574 R7 2.68086 0.00079 -0.00081 0.00205 0.00124 2.68211 R8 2.04188 -0.00003 0.00031 -0.00029 0.00002 2.04189 R9 2.68459 -0.00004 -0.00053 -0.00013 -0.00066 2.68393 R10 3.45454 -0.00007 0.00004 0.00064 0.00068 3.45521 R11 2.55174 0.00046 -0.00040 0.00082 0.00042 2.55216 R12 2.04179 -0.00002 0.00014 -0.00009 0.00005 2.04184 R13 2.04569 -0.00003 0.00011 -0.00022 -0.00010 2.04558 R14 2.26076 0.00060 -0.00001 0.00125 0.00124 2.26200 R15 2.26253 -0.00072 0.00066 -0.00063 0.00003 2.26256 A1 2.04401 0.00012 0.00045 0.00049 0.00086 2.04487 A2 1.96846 -0.00029 0.00261 0.00005 0.00266 1.97112 A3 1.83647 0.00000 -0.00272 0.00296 0.00022 1.83669 A4 1.97493 0.00020 0.00157 -0.00288 -0.00138 1.97355 A5 1.84250 -0.00020 -0.00225 -0.00202 -0.00428 1.83822 A6 1.76249 0.00017 -0.00063 0.00208 0.00146 1.76396 A7 2.10378 0.00000 -0.00056 0.00017 -0.00040 2.10338 A8 2.05033 0.00005 0.00039 0.00070 0.00109 2.05142 A9 2.12819 -0.00005 0.00019 -0.00079 -0.00060 2.12760 A10 2.07790 0.00010 0.00014 0.00097 0.00111 2.07901 A11 2.11745 0.00004 -0.00051 0.00001 -0.00049 2.11695 A12 2.08714 -0.00014 0.00030 -0.00095 -0.00065 2.08650 A13 2.13997 -0.00001 0.00018 -0.00031 -0.00015 2.13981 A14 2.07236 -0.00011 0.00002 -0.00057 -0.00053 2.07182 A15 2.07039 0.00012 -0.00029 0.00086 0.00058 2.07097 A16 2.07938 -0.00017 0.00028 -0.00022 0.00003 2.07941 A17 2.08452 0.00007 0.00000 0.00036 0.00037 2.08489 A18 2.11862 0.00010 -0.00036 -0.00003 -0.00038 2.11824 A19 2.10243 0.00000 -0.00068 0.00152 0.00080 2.10324 A20 2.05507 -0.00017 0.00060 -0.00239 -0.00180 2.05327 A21 2.12453 0.00018 -0.00007 0.00141 0.00133 2.12586 A22 2.02069 0.00015 -0.00056 -0.00076 -0.00133 2.01936 A23 2.01588 -0.00033 -0.00003 0.00169 0.00165 2.01753 A24 2.24588 0.00018 0.00039 -0.00077 -0.00038 2.24550 D1 0.20208 -0.00013 0.00198 -0.01044 -0.00847 0.19361 D2 -2.98383 -0.00013 0.00227 -0.00827 -0.00601 -2.98984 D3 2.54022 -0.00002 0.00758 -0.01434 -0.00671 2.53351 D4 -0.64568 -0.00001 0.00787 -0.01217 -0.00426 -0.64994 D5 -1.83749 0.00005 0.00656 -0.01029 -0.00373 -1.84122 D6 1.25979 0.00006 0.00685 -0.00812 -0.00127 1.25851 D7 -0.20788 0.00019 -0.00077 0.01774 0.01697 -0.19091 D8 2.98449 -0.00001 0.00310 0.00575 0.00883 2.99332 D9 -2.54318 0.00029 -0.00696 0.02036 0.01344 -2.52974 D10 0.64920 0.00009 -0.00309 0.00836 0.00530 0.65449 D11 1.82839 0.00011 -0.00563 0.02031 0.01469 1.84308 D12 -1.26242 -0.00008 -0.00177 0.00831 0.00655 -1.25587 D13 -2.70659 -0.00006 -0.02615 -0.01663 -0.04279 -2.74938 D14 0.47253 -0.00012 -0.02032 -0.02070 -0.04103 0.43150 D15 -0.33591 0.00002 -0.02132 -0.01884 -0.04016 -0.37606 D16 2.84321 -0.00004 -0.01550 -0.02291 -0.03839 2.80482 D17 1.62505 -0.00004 -0.02368 -0.02115 -0.04483 1.58022 D18 -1.47901 -0.00010 -0.01785 -0.02522 -0.04307 -1.52208 D19 -0.09505 0.00008 -0.00155 0.00155 0.00001 -0.09504 D20 3.08683 0.00009 0.00028 0.00062 0.00091 3.08774 D21 3.09287 0.00007 -0.00186 -0.00076 -0.00260 3.09027 D22 -0.00843 0.00008 -0.00003 -0.00168 -0.00170 -0.01014 D23 -0.01463 -0.00007 -0.00001 0.00074 0.00072 -0.01390 D24 -3.12260 0.00010 0.00269 0.00150 0.00419 -3.11842 D25 3.08739 -0.00008 -0.00183 0.00167 -0.00016 3.08723 D26 -0.02059 0.00009 0.00087 0.00243 0.00330 -0.01728 D27 0.00874 0.00012 0.00119 0.00665 0.00783 0.01656 D28 -3.09408 0.00019 0.00376 0.00344 0.00720 -3.08688 D29 3.11675 -0.00005 -0.00151 0.00585 0.00434 3.12109 D30 0.01393 0.00002 0.00107 0.00265 0.00372 0.01765 D31 0.10650 -0.00020 -0.00077 -0.01586 -0.01662 0.08988 D32 -3.08793 -0.00001 -0.00475 -0.00349 -0.00823 -3.09616 D33 -3.07465 -0.00027 -0.00340 -0.01258 -0.01597 -3.09062 D34 0.01410 -0.00008 -0.00738 -0.00021 -0.00758 0.00652 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.075700 0.001800 NO RMS Displacement 0.015271 0.001200 NO Predicted change in Energy=-2.409767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207260 -0.102208 0.096094 2 6 0 0.005898 -0.181755 1.551325 3 6 0 1.038847 0.019056 2.398842 4 6 0 2.343840 0.192285 1.868349 5 6 0 2.615750 0.147065 0.475081 6 6 0 1.595756 -0.049512 -0.388016 7 1 0 1.759190 -0.132758 -1.454841 8 1 0 3.635799 0.234664 0.129687 9 35 0 3.738864 0.426541 3.026863 10 1 0 0.895552 0.012418 3.469801 11 1 0 -0.999491 -0.365577 1.908172 12 7 0 -0.670376 -1.103098 -0.688960 13 8 0 -0.278460 -1.390202 -1.782936 14 8 0 -1.673200 -1.454944 -0.137540 15 1 0 -0.246737 0.864263 -0.208913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471248 0.000000 3 C 2.451304 1.351146 0.000000 4 C 2.791521 2.388803 1.419309 0.000000 5 C 2.450835 2.842138 2.490756 1.420273 0.000000 6 C 1.471414 2.511211 2.842786 2.389410 1.350544 7 H 2.194269 3.480440 3.923368 3.389847 2.129929 8 H 3.445213 3.920541 3.455389 2.166542 1.080496 9 Br 4.619655 4.059836 2.801882 1.828421 2.801978 10 H 3.445110 2.123615 1.080523 2.166688 3.456235 11 H 2.192998 1.082561 2.131553 3.389787 3.922565 12 N 1.545423 2.514973 3.703403 4.159728 3.703582 13 O 2.329293 3.557878 4.605277 4.765774 3.979734 14 O 2.328220 2.700489 3.995135 4.782631 4.619180 15 H 1.110499 2.063108 3.027786 3.387869 3.029200 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 2.123805 2.483423 0.000000 9 Br 4.059672 4.931287 2.905352 0.000000 10 H 3.921336 5.001904 4.326050 2.907252 0.000000 11 H 3.479610 4.355959 5.000921 4.932639 2.484502 12 N 2.517133 2.725972 4.582895 5.965612 4.581680 13 O 2.693684 2.416780 4.649703 6.524846 5.562094 14 O 3.567078 3.907013 5.577782 6.545522 4.665248 15 H 2.064422 2.563226 3.947800 5.152364 3.945048 11 12 13 14 15 11 H 0.000000 12 N 2.719806 0.000000 13 O 3.897951 1.197001 0.000000 14 O 2.413616 1.197295 2.157967 0.000000 15 H 2.561483 2.068918 2.749757 2.723712 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 -1.780583 -0.001922 0.511902 2 6 0 -1.042794 -1.256435 0.296413 3 6 0 0.300818 -1.246417 0.154276 4 6 0 0.980175 -0.001502 0.098618 5 6 0 0.301880 1.244290 0.169996 6 6 0 -1.040783 1.254704 0.315311 7 1 0 -1.605529 2.178017 0.332905 8 1 0 0.864049 2.161756 0.071545 9 35 0 2.794143 -0.000386 -0.130816 10 1 0 0.860458 -2.164210 0.044783 11 1 0 -1.611159 -2.177792 0.297133 12 7 0 -3.171387 0.002195 -0.161880 13 8 0 -3.635102 1.082158 -0.388730 14 8 0 -3.658835 -1.075307 -0.348691 15 1 0 -2.063904 -0.010759 1.585614 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4573742 0.3941657 0.3613665 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 724.5461305361 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= 4.36D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000626 0.000044 -0.000532 Ang= 0.09 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.63460793 A.U. after 13 cycles NFock= 13 Conv=0.84D-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 0.000066980 0.001030131 -0.000011182 2 6 0.000319220 -0.000234362 -0.000158332 3 6 -0.000677228 -0.000062305 0.000269556 4 6 0.000532224 -0.000048123 0.000006334 5 6 0.000305381 0.000138265 0.000053010 6 6 -0.000203043 -0.000306874 0.000156839 7 1 -0.000076789 -0.000093129 -0.000017941 8 1 -0.000023175 0.000095017 0.000009850 9 35 -0.000254967 -0.000030491 -0.000167804 10 1 0.000130273 0.000006036 -0.000011122 11 1 -0.000024202 0.000056294 0.000032004 12 7 -0.000973224 -0.000486533 -0.000405570 13 8 -0.000029777 0.000029429 0.000359223 14 8 0.000804033 0.000187058 -0.000175489 15 1 0.000104294 -0.000280413 0.000060624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030131 RMS 0.000325536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808023 RMS 0.000154281 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 Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.71D-05 DEPred=-2.41D-05 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.9919D+00 3.3394D-01 Trust test= 7.10D-01 RLast= 1.11D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00071 0.00495 0.01272 0.01551 0.01697 Eigenvalues --- 0.02292 0.02635 0.02834 0.02864 0.03339 Eigenvalues --- 0.05999 0.06683 0.07445 0.15549 0.15601 Eigenvalues --- 0.16003 0.16039 0.18288 0.19713 0.21101 Eigenvalues --- 0.21887 0.23622 0.24636 0.25181 0.26002 Eigenvalues --- 0.27956 0.29947 0.30614 0.31875 0.33206 Eigenvalues --- 0.33313 0.33522 0.34701 0.44012 0.50475 Eigenvalues --- 0.54213 0.58384 0.94210 0.95443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.31379786D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90482 0.20180 -0.09504 -0.01158 Iteration 1 RMS(Cart)= 0.00798203 RMS(Int)= 0.00008048 Iteration 2 RMS(Cart)= 0.00008380 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78026 -0.00004 0.00000 -0.00016 -0.00016 2.78010 R2 2.78057 -0.00012 -0.00031 0.00008 -0.00023 2.78034 R3 2.92043 0.00040 -0.00078 0.00095 0.00016 2.92059 R4 2.09854 -0.00030 0.00027 -0.00132 -0.00105 2.09749 R5 2.55330 -0.00012 0.00010 -0.00039 -0.00029 2.55300 R6 2.04574 0.00002 -0.00013 0.00011 -0.00002 2.04572 R7 2.68211 0.00037 0.00003 0.00133 0.00136 2.68347 R8 2.04189 -0.00003 -0.00004 -0.00014 -0.00018 2.04171 R9 2.68393 0.00002 -0.00005 0.00020 0.00014 2.68407 R10 3.45521 -0.00030 -0.00011 -0.00165 -0.00176 3.45345 R11 2.55216 0.00024 -0.00008 0.00094 0.00086 2.55301 R12 2.04184 -0.00002 -0.00002 -0.00009 -0.00011 2.04173 R13 2.04558 0.00001 -0.00004 -0.00001 -0.00004 2.04554 R14 2.26200 -0.00035 0.00010 0.00001 0.00011 2.26212 R15 2.26256 -0.00081 0.00013 -0.00096 -0.00084 2.26172 A1 2.04487 -0.00002 -0.00013 -0.00052 -0.00065 2.04422 A2 1.97112 -0.00013 0.00122 -0.00200 -0.00078 1.97033 A3 1.83669 0.00007 0.00014 0.00173 0.00186 1.83855 A4 1.97355 0.00004 -0.00057 -0.00084 -0.00142 1.97213 A5 1.83822 0.00005 -0.00060 0.00110 0.00050 1.83872 A6 1.76396 0.00002 -0.00015 0.00149 0.00133 1.76529 A7 2.10338 0.00013 -0.00021 0.00051 0.00031 2.10369 A8 2.05142 -0.00004 0.00020 0.00003 0.00023 2.05165 A9 2.12760 -0.00009 -0.00001 -0.00059 -0.00060 2.12699 A10 2.07901 -0.00010 0.00002 -0.00017 -0.00015 2.07886 A11 2.11695 0.00018 -0.00012 0.00103 0.00092 2.11787 A12 2.08650 -0.00008 0.00012 -0.00083 -0.00071 2.08579 A13 2.13981 0.00002 -0.00010 0.00007 -0.00003 2.13979 A14 2.07182 -0.00006 0.00003 -0.00044 -0.00041 2.07141 A15 2.07097 0.00004 0.00010 0.00035 0.00044 2.07141 A16 2.07941 -0.00013 -0.00004 -0.00078 -0.00082 2.07858 A17 2.08489 0.00005 0.00014 0.00018 0.00032 2.08521 A18 2.11824 0.00008 -0.00009 0.00053 0.00044 2.11869 A19 2.10324 0.00009 -0.00006 0.00058 0.00052 2.10375 A20 2.05327 -0.00014 -0.00018 -0.00125 -0.00143 2.05184 A21 2.12586 0.00005 0.00020 0.00072 0.00092 2.12678 A22 2.01936 0.00006 -0.00028 0.00034 0.00006 2.01941 A23 2.01753 -0.00020 0.00083 -0.00087 -0.00003 2.01749 A24 2.24550 0.00015 -0.00053 0.00057 0.00005 2.24554 D1 0.19361 0.00008 0.00243 0.00086 0.00329 0.19690 D2 -2.98984 0.00004 0.00204 -0.00041 0.00163 -2.98821 D3 2.53351 -0.00002 0.00275 -0.00327 -0.00052 2.53299 D4 -0.64994 -0.00005 0.00236 -0.00454 -0.00218 -0.65212 D5 -1.84122 -0.00001 0.00317 -0.00146 0.00171 -1.83951 D6 1.25851 -0.00005 0.00278 -0.00273 0.00005 1.25857 D7 -0.19091 -0.00013 -0.00337 -0.00291 -0.00629 -0.19720 D8 2.99332 -0.00010 -0.00228 -0.00406 -0.00634 2.98698 D9 -2.52974 0.00004 -0.00449 0.00173 -0.00276 -2.53250 D10 0.65449 0.00007 -0.00340 0.00058 -0.00282 0.65168 D11 1.84308 -0.00003 -0.00371 -0.00026 -0.00397 1.83911 D12 -1.25587 0.00001 -0.00262 -0.00140 -0.00403 -1.25989 D13 -2.74938 0.00012 -0.00487 -0.01659 -0.02147 -2.77085 D14 0.43150 -0.00007 -0.00539 -0.01783 -0.02322 0.40829 D15 -0.37606 0.00000 -0.00440 -0.02036 -0.02476 -0.40082 D16 2.80482 -0.00019 -0.00491 -0.02160 -0.02651 2.77831 D17 1.58022 0.00008 -0.00540 -0.01862 -0.02402 1.55620 D18 -1.52208 -0.00011 -0.00591 -0.01985 -0.02577 -1.54785 D19 -0.09504 -0.00001 -0.00068 0.00108 0.00041 -0.09464 D20 3.08774 -0.00002 -0.00136 0.00010 -0.00126 3.08648 D21 3.09027 0.00003 -0.00027 0.00239 0.00212 3.09239 D22 -0.01014 0.00002 -0.00095 0.00141 0.00046 -0.00968 D23 -0.01390 -0.00002 -0.00031 -0.00129 -0.00160 -0.01550 D24 -3.11842 -0.00004 -0.00121 -0.00047 -0.00168 -3.12009 D25 3.08723 0.00000 0.00035 -0.00028 0.00007 3.08731 D26 -0.01728 -0.00002 -0.00055 0.00054 -0.00001 -0.01729 D27 0.01656 -0.00004 -0.00061 -0.00075 -0.00136 0.01521 D28 -3.08688 -0.00002 -0.00084 0.00127 0.00042 -3.08646 D29 3.12109 -0.00002 0.00029 -0.00158 -0.00129 3.11980 D30 0.01765 0.00000 0.00006 0.00043 0.00049 0.01814 D31 0.08988 0.00012 0.00248 0.00285 0.00532 0.09520 D32 -3.09616 0.00008 0.00133 0.00399 0.00532 -3.09084 D33 -3.09062 0.00009 0.00272 0.00079 0.00351 -3.08712 D34 0.00652 0.00006 0.00157 0.00193 0.00351 0.01003 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.035379 0.001800 NO RMS Displacement 0.007981 0.001200 NO Predicted change in Energy=-6.417460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207405 -0.100564 0.095393 2 6 0 0.005343 -0.180592 1.550417 3 6 0 1.037636 0.019244 2.398716 4 6 0 2.343634 0.192586 1.868806 5 6 0 2.616572 0.146455 0.475692 6 6 0 1.596428 -0.052747 -0.387336 7 1 0 1.759409 -0.141858 -1.453732 8 1 0 3.636720 0.233692 0.130680 9 35 0 3.736517 0.428053 3.028177 10 1 0 0.894299 0.013494 3.469577 11 1 0 -1.000481 -0.362449 1.907011 12 7 0 -0.670387 -1.101634 -0.689426 13 8 0 -0.290816 -1.371480 -1.792178 14 8 0 -1.660202 -1.472212 -0.127826 15 1 0 -0.243584 0.866251 -0.210967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471166 0.000000 3 C 2.451313 1.350990 0.000000 4 C 2.791846 2.389191 1.420029 0.000000 5 C 2.451476 2.842624 2.491434 1.420349 0.000000 6 C 1.471291 2.510534 2.842449 2.389284 1.350997 7 H 2.193219 3.478960 3.922788 3.390048 2.130852 8 H 3.445747 3.920993 3.456184 2.166759 1.080437 9 Br 4.619013 4.059049 2.801303 1.827487 2.801562 10 H 3.445279 2.123932 1.080426 2.166821 3.456479 11 H 2.193064 1.082550 2.131053 3.390078 3.923102 12 N 1.545510 2.514324 3.702747 4.159793 3.703961 13 O 2.329458 3.560739 4.611127 4.773828 3.987514 14 O 2.327918 2.694220 3.985748 4.773761 4.612495 15 H 1.109945 2.064054 3.028101 3.387178 3.028217 6 7 8 9 10 6 C 0.000000 7 H 1.082453 0.000000 8 H 2.124425 2.485095 0.000000 9 Br 4.059171 4.931658 2.905722 0.000000 10 H 3.920861 5.001152 4.326383 2.906010 0.000000 11 H 3.479063 4.354336 5.001437 4.931638 2.484580 12 N 2.515924 2.721993 4.583322 5.965007 4.581382 13 O 2.697096 2.414527 4.658272 6.534029 5.568547 14 O 3.562003 3.901488 5.570845 6.534212 4.655546 15 H 2.064293 2.563734 3.946342 5.150269 3.945678 11 12 13 14 15 11 H 0.000000 12 N 2.719714 0.000000 13 O 3.899457 1.197060 0.000000 14 O 2.409848 1.196853 2.157645 0.000000 15 H 2.562894 2.069699 2.740419 2.735348 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 -1.780279 0.000537 0.513118 2 6 0 -1.042274 -1.254672 0.303053 3 6 0 0.301058 -1.245287 0.159715 4 6 0 0.980522 0.000102 0.097933 5 6 0 0.301850 1.246145 0.162504 6 6 0 -1.041521 1.255860 0.305522 7 1 0 -1.608561 2.177874 0.313304 8 1 0 0.863470 2.163351 0.059248 9 35 0 2.793699 -0.000327 -0.130313 10 1 0 0.861559 -2.163030 0.055274 11 1 0 -1.609871 -2.176461 0.310209 12 7 0 -3.171231 0.000088 -0.160567 13 8 0 -3.646140 1.078413 -0.371822 14 8 0 -3.646569 -1.079220 -0.364542 15 1 0 -2.061916 -0.000558 1.586738 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4587883 0.3942946 0.3614574 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 724.6460893360 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= 4.37D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000694 -0.000006 -0.000331 Ang= 0.09 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.63461306 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 0.000293887 0.000357930 0.000141124 2 6 0.000205634 0.000079771 0.000155937 3 6 -0.000274786 0.000000920 -0.000045919 4 6 -0.000040102 0.000003596 -0.000190242 5 6 -0.000184621 -0.000053585 -0.000033228 6 6 0.000131883 -0.000068766 0.000194527 7 1 0.000013404 0.000067924 -0.000081643 8 1 0.000012599 -0.000011416 -0.000012723 9 35 0.000107713 0.000015624 0.000078183 10 1 0.000067586 -0.000038397 0.000036233 11 1 0.000013813 0.000038449 0.000024088 12 7 -0.000391649 -0.000434640 -0.000622603 13 8 0.000019039 0.000172220 0.000445711 14 8 0.000038506 -0.000045524 -0.000066942 15 1 -0.000012906 -0.000084105 -0.000022503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622603 RMS 0.000184673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514577 RMS 0.000108807 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 11 12 13 14 DE= -5.12D-06 DEPred=-6.42D-06 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 1.9919D+00 1.8553D-01 Trust test= 7.99D-01 RLast= 6.18D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00081 0.00458 0.01303 0.01551 0.01707 Eigenvalues --- 0.02295 0.02629 0.02809 0.02861 0.03459 Eigenvalues --- 0.05926 0.06619 0.07329 0.15341 0.15553 Eigenvalues --- 0.15969 0.16025 0.18485 0.20161 0.21054 Eigenvalues --- 0.21912 0.23559 0.24363 0.25051 0.26038 Eigenvalues --- 0.28114 0.30266 0.30858 0.33049 0.33280 Eigenvalues --- 0.33420 0.34072 0.35302 0.44239 0.51143 Eigenvalues --- 0.54575 0.58408 0.93092 0.97756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.40805979D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88747 0.18603 -0.03754 -0.07156 0.03560 Iteration 1 RMS(Cart)= 0.00256839 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78010 0.00013 0.00007 0.00038 0.00045 2.78055 R2 2.78034 -0.00001 0.00011 0.00007 0.00019 2.78052 R3 2.92059 0.00051 -0.00015 0.00168 0.00153 2.92212 R4 2.09749 -0.00006 -0.00011 -0.00045 -0.00056 2.09694 R5 2.55300 -0.00015 -0.00001 -0.00036 -0.00037 2.55263 R6 2.04572 -0.00001 -0.00002 -0.00001 -0.00003 2.04570 R7 2.68347 0.00006 0.00009 0.00044 0.00053 2.68399 R8 2.04171 0.00003 -0.00003 0.00008 0.00005 2.04176 R9 2.68407 -0.00008 0.00002 -0.00010 -0.00009 2.68398 R10 3.45345 0.00013 0.00024 -0.00014 0.00010 3.45355 R11 2.55301 -0.00021 0.00000 -0.00031 -0.00032 2.55270 R12 2.04173 0.00001 -0.00001 0.00003 0.00002 2.04175 R13 2.04554 0.00008 -0.00003 0.00021 0.00018 2.04572 R14 2.26212 -0.00044 0.00010 -0.00035 -0.00025 2.26186 R15 2.26172 -0.00005 -0.00001 -0.00020 -0.00021 2.26152 A1 2.04422 -0.00005 0.00006 -0.00030 -0.00024 2.04398 A2 1.97033 0.00020 -0.00005 0.00008 0.00003 1.97036 A3 1.83855 -0.00001 0.00028 0.00101 0.00130 1.83984 A4 1.97213 -0.00015 -0.00026 -0.00129 -0.00154 1.97059 A5 1.83872 0.00004 -0.00006 0.00075 0.00069 1.83941 A6 1.76529 -0.00003 0.00006 0.00015 0.00021 1.76550 A7 2.10369 0.00002 0.00001 0.00032 0.00033 2.10402 A8 2.05165 0.00002 0.00001 0.00012 0.00013 2.05178 A9 2.12699 -0.00004 -0.00001 -0.00042 -0.00044 2.12656 A10 2.07886 -0.00004 0.00008 -0.00022 -0.00014 2.07872 A11 2.11787 0.00009 -0.00006 0.00069 0.00062 2.11849 A12 2.08579 -0.00004 -0.00001 -0.00048 -0.00049 2.08530 A13 2.13979 0.00002 -0.00005 0.00014 0.00009 2.13988 A14 2.07141 0.00001 0.00000 -0.00011 -0.00011 2.07130 A15 2.07141 -0.00002 0.00005 -0.00003 0.00002 2.07143 A16 2.07858 0.00004 0.00004 -0.00012 -0.00008 2.07851 A17 2.08521 -0.00001 0.00000 0.00007 0.00007 2.08528 A18 2.11869 -0.00003 -0.00002 0.00004 0.00001 2.11870 A19 2.10375 0.00003 0.00012 0.00033 0.00045 2.10420 A20 2.05184 0.00000 -0.00010 -0.00034 -0.00044 2.05140 A21 2.12678 -0.00002 0.00003 -0.00004 -0.00001 2.12677 A22 2.01941 -0.00031 -0.00004 -0.00103 -0.00106 2.01835 A23 2.01749 0.00024 0.00020 0.00066 0.00087 2.01836 A24 2.24554 0.00008 -0.00014 0.00038 0.00024 2.24578 D1 0.19690 -0.00001 -0.00121 -0.00108 -0.00229 0.19461 D2 -2.98821 0.00000 -0.00090 -0.00078 -0.00168 -2.98989 D3 2.53299 -0.00007 -0.00157 -0.00333 -0.00491 2.52808 D4 -0.65212 -0.00006 -0.00127 -0.00303 -0.00430 -0.65642 D5 -1.83951 -0.00002 -0.00138 -0.00257 -0.00394 -1.84345 D6 1.25857 -0.00001 -0.00107 -0.00226 -0.00333 1.25523 D7 -0.19720 0.00003 0.00195 0.00052 0.00248 -0.19472 D8 2.98698 0.00005 0.00073 0.00180 0.00254 2.98952 D9 -2.53250 -0.00007 0.00225 0.00217 0.00441 -2.52810 D10 0.65168 -0.00004 0.00102 0.00345 0.00447 0.65614 D11 1.83911 0.00002 0.00231 0.00216 0.00447 1.84358 D12 -1.25989 0.00004 0.00109 0.00344 0.00452 -1.25537 D13 -2.77085 0.00005 0.00306 -0.00299 0.00008 -2.77077 D14 0.40829 0.00000 0.00237 -0.00346 -0.00109 0.40720 D15 -0.40082 0.00003 0.00286 -0.00471 -0.00185 -0.40267 D16 2.77831 -0.00002 0.00217 -0.00518 -0.00302 2.77529 D17 1.55620 0.00000 0.00273 -0.00427 -0.00154 1.55466 D18 -1.54785 -0.00005 0.00203 -0.00474 -0.00271 -1.55056 D19 -0.09464 -0.00001 0.00017 0.00083 0.00100 -0.09364 D20 3.08648 0.00003 0.00007 0.00112 0.00118 3.08766 D21 3.09239 -0.00002 -0.00015 0.00050 0.00035 3.09273 D22 -0.00968 0.00001 -0.00026 0.00079 0.00053 -0.00915 D23 -0.01550 0.00001 0.00022 -0.00008 0.00014 -0.01536 D24 -3.12009 0.00001 -0.00002 0.00009 0.00007 -3.12002 D25 3.08731 -0.00002 0.00032 -0.00033 -0.00002 3.08729 D26 -0.01729 -0.00002 0.00008 -0.00016 -0.00008 -0.01738 D27 0.01521 0.00001 0.00054 -0.00047 0.00006 0.01527 D28 -3.08646 -0.00001 -0.00017 0.00010 -0.00007 -3.08653 D29 3.11980 0.00001 0.00077 -0.00064 0.00013 3.11993 D30 0.01814 -0.00001 0.00007 -0.00007 -0.00001 0.01813 D31 0.09520 -0.00002 -0.00162 0.00025 -0.00138 0.09382 D32 -3.09084 -0.00005 -0.00035 -0.00110 -0.00145 -3.09229 D33 -3.08712 0.00000 -0.00090 -0.00033 -0.00124 -3.08835 D34 0.01003 -0.00003 0.00037 -0.00168 -0.00131 0.00872 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.009915 0.001800 NO RMS Displacement 0.002569 0.001200 NO Predicted change in Energy=-1.616502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206470 -0.098613 0.095380 2 6 0 0.004649 -0.177933 1.550719 3 6 0 1.037210 0.019739 2.398886 4 6 0 2.343592 0.191414 1.868632 5 6 0 2.616185 0.145906 0.475475 6 6 0 1.595608 -0.050916 -0.387327 7 1 0 1.758038 -0.138178 -1.454057 8 1 0 3.636384 0.231838 0.130256 9 35 0 3.737073 0.423885 3.027972 10 1 0 0.894685 0.013479 3.469878 11 1 0 -1.001302 -0.358114 1.907766 12 7 0 -0.669095 -1.103236 -0.688983 13 8 0 -0.287822 -1.372246 -1.791207 14 8 0 -1.657443 -1.477459 -0.127450 15 1 0 -0.245738 0.866672 -0.212934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471405 0.000000 3 C 2.451587 1.350794 0.000000 4 C 2.792101 2.389172 1.420308 0.000000 5 C 2.451731 2.842735 2.491704 1.420303 0.000000 6 C 1.471389 2.510639 2.842496 2.389048 1.350830 7 H 2.193100 3.479172 3.922971 3.389950 2.130778 8 H 3.445973 3.921113 3.456498 2.166771 1.080448 9 Br 4.619335 4.058996 2.801489 1.827540 2.801589 10 H 3.445786 2.124141 1.080452 2.166791 3.456522 11 H 2.193353 1.082536 2.130611 3.389960 3.923226 12 N 1.546321 2.515230 3.702363 4.158581 3.702619 13 O 2.329308 3.560954 4.609796 4.771142 3.984456 14 O 2.329172 2.695843 3.985616 4.772606 4.611153 15 H 1.109651 2.065034 3.030653 3.390209 3.030513 6 7 8 9 10 6 C 0.000000 7 H 1.082549 0.000000 8 H 2.124290 2.484984 0.000000 9 Br 4.059011 4.931640 2.905818 0.000000 10 H 3.920902 5.001352 4.326393 2.905664 0.000000 11 H 3.479334 4.354789 5.001572 4.931387 2.484561 12 N 2.515404 2.721700 4.581564 5.963403 4.581331 13 O 2.695200 2.412911 4.654514 6.530723 5.567547 14 O 3.561587 3.901163 5.568906 6.532427 4.655860 15 H 2.064688 2.562270 3.948628 5.153864 3.948622 11 12 13 14 15 11 H 0.000000 12 N 2.721889 0.000000 13 O 3.901272 1.196926 0.000000 14 O 2.413620 1.196743 2.157549 0.000000 15 H 2.562879 2.070360 2.739611 2.737730 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 -1.780680 -0.000200 0.516263 2 6 0 -1.041962 -1.255440 0.307215 3 6 0 0.300999 -1.245824 0.162274 4 6 0 0.980062 0.000027 0.098976 5 6 0 0.301162 1.245880 0.163833 6 6 0 -1.041847 1.255198 0.308686 7 1 0 -1.609100 2.177179 0.318098 8 1 0 0.862348 2.163237 0.059457 9 35 0 2.793001 -0.000062 -0.131575 10 1 0 0.862152 -2.163155 0.057458 11 1 0 -1.608895 -2.177610 0.315833 12 7 0 -3.170324 0.000078 -0.161968 13 8 0 -3.643416 1.079065 -0.373163 14 8 0 -3.645386 -1.078481 -0.369864 15 1 0 -2.065251 -0.000540 1.588804 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4530225 0.3944782 0.3616695 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 724.6620269849 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= 4.37D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 0.000027 -0.000005 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3010.63461480 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 0.000254635 0.000216145 0.000231261 2 6 0.000053981 0.000007143 -0.000028735 3 6 0.000023931 0.000050794 -0.000039699 4 6 -0.000103432 -0.000052038 -0.000081038 5 6 -0.000077352 -0.000019207 0.000044868 6 6 0.000010002 -0.000038530 0.000036181 7 1 0.000035702 0.000012234 0.000004463 8 1 0.000004420 0.000020358 -0.000006326 9 35 0.000064072 0.000012896 0.000043986 10 1 0.000014131 -0.000015898 0.000008998 11 1 -0.000009439 0.000001392 0.000004570 12 7 -0.000164402 -0.000352402 -0.000417527 13 8 -0.000062249 0.000102944 0.000209031 14 8 0.000031009 0.000065096 0.000019546 15 1 -0.000075012 -0.000010928 -0.000029579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417527 RMS 0.000116378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327619 RMS 0.000054331 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 11 12 13 14 15 DE= -1.75D-06 DEPred=-1.62D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.9919D+00 4.3970D-02 Trust test= 1.08D+00 RLast= 1.47D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00074 0.00472 0.01305 0.01553 0.01723 Eigenvalues --- 0.02287 0.02707 0.02772 0.02882 0.03464 Eigenvalues --- 0.06382 0.06830 0.07502 0.15205 0.15673 Eigenvalues --- 0.15919 0.16049 0.18997 0.20132 0.20466 Eigenvalues --- 0.21707 0.21994 0.24004 0.24832 0.26278 Eigenvalues --- 0.28409 0.29065 0.32451 0.32698 0.33235 Eigenvalues --- 0.33509 0.33830 0.34969 0.44418 0.51688 Eigenvalues --- 0.54697 0.58042 0.90285 0.97034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.13984058D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20345 -0.15922 -0.07660 -0.00048 0.03285 Iteration 1 RMS(Cart)= 0.00102411 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000124 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 2.78055 -0.00002 0.00009 -0.00012 -0.00003 2.78052 R2 2.78052 -0.00001 -0.00001 -0.00017 -0.00018 2.78034 R3 2.92212 0.00033 0.00070 0.00104 0.00174 2.92387 R4 2.09694 0.00003 -0.00021 0.00006 -0.00014 2.09680 R5 2.55263 -0.00002 -0.00008 -0.00003 -0.00011 2.55252 R6 2.04570 0.00001 0.00003 -0.00001 0.00002 2.04571 R7 2.68399 -0.00008 0.00007 -0.00001 0.00007 2.68406 R8 2.04176 0.00001 0.00002 -0.00001 0.00000 2.04176 R9 2.68398 -0.00007 0.00004 -0.00014 -0.00010 2.68388 R10 3.45355 0.00008 -0.00006 0.00037 0.00030 3.45385 R11 2.55270 -0.00006 -0.00003 0.00002 -0.00002 2.55268 R12 2.04175 0.00001 0.00000 0.00001 0.00001 2.04176 R13 2.04572 0.00000 0.00005 -0.00003 0.00003 2.04575 R14 2.26186 -0.00024 -0.00015 -0.00024 -0.00039 2.26147 R15 2.26152 -0.00004 -0.00011 -0.00009 -0.00020 2.26132 A1 2.04398 -0.00003 -0.00009 0.00001 -0.00008 2.04390 A2 1.97036 0.00002 -0.00049 0.00065 0.00016 1.97052 A3 1.83984 0.00001 0.00025 0.00005 0.00030 1.84014 A4 1.97059 0.00002 -0.00011 -0.00001 -0.00012 1.97046 A5 1.83941 0.00004 0.00055 -0.00004 0.00051 1.83992 A6 1.76550 -0.00005 0.00005 -0.00086 -0.00081 1.76469 A7 2.10402 0.00002 0.00015 0.00003 0.00019 2.10421 A8 2.05178 -0.00001 -0.00008 0.00006 -0.00002 2.05176 A9 2.12656 -0.00001 -0.00007 -0.00010 -0.00017 2.12638 A10 2.07872 -0.00001 -0.00010 -0.00003 -0.00013 2.07859 A11 2.11849 0.00002 0.00022 0.00013 0.00035 2.11884 A12 2.08530 -0.00001 -0.00012 -0.00011 -0.00023 2.08506 A13 2.13988 0.00000 0.00006 -0.00006 0.00000 2.13988 A14 2.07130 0.00001 -0.00002 0.00004 0.00003 2.07133 A15 2.07143 -0.00001 -0.00004 0.00002 -0.00002 2.07141 A16 2.07851 0.00003 -0.00004 0.00008 0.00004 2.07855 A17 2.08528 -0.00001 -0.00003 0.00001 -0.00002 2.08525 A18 2.11870 -0.00002 0.00006 -0.00007 0.00000 2.11869 A19 2.10420 -0.00001 0.00007 -0.00002 0.00005 2.10425 A20 2.05140 0.00004 0.00001 0.00007 0.00008 2.05148 A21 2.12677 -0.00003 -0.00010 -0.00004 -0.00014 2.12663 A22 2.01835 -0.00002 -0.00006 -0.00016 -0.00022 2.01813 A23 2.01836 -0.00006 -0.00016 0.00001 -0.00015 2.01821 A24 2.24578 0.00007 0.00023 0.00012 0.00035 2.24613 D1 0.19461 0.00000 -0.00048 0.00016 -0.00032 0.19429 D2 -2.98989 0.00000 -0.00046 0.00005 -0.00041 -2.99030 D3 2.52808 0.00002 -0.00129 0.00087 -0.00042 2.52767 D4 -0.65642 0.00002 -0.00127 0.00077 -0.00050 -0.65692 D5 -1.84345 -0.00003 -0.00130 0.00017 -0.00113 -1.84458 D6 1.25523 -0.00003 -0.00128 0.00007 -0.00122 1.25402 D7 -0.19472 0.00000 0.00017 0.00028 0.00044 -0.19428 D8 2.98952 0.00001 0.00041 0.00008 0.00049 2.99000 D9 -2.52810 -0.00002 0.00115 -0.00073 0.00041 -2.52768 D10 0.65614 -0.00001 0.00139 -0.00093 0.00046 0.65660 D11 1.84358 0.00001 0.00083 0.00031 0.00114 1.84472 D12 -1.25537 0.00002 0.00107 0.00012 0.00119 -1.25418 D13 -2.77077 -0.00003 0.00259 -0.00568 -0.00309 -2.77386 D14 0.40720 0.00001 0.00241 -0.00498 -0.00257 0.40462 D15 -0.40267 -0.00003 0.00184 -0.00500 -0.00317 -0.40584 D16 2.77529 0.00001 0.00165 -0.00430 -0.00265 2.77264 D17 1.55466 -0.00001 0.00246 -0.00552 -0.00306 1.55160 D18 -1.55056 0.00003 0.00228 -0.00482 -0.00255 -1.55310 D19 -0.09364 -0.00001 0.00039 -0.00039 0.00000 -0.09364 D20 3.08766 0.00000 0.00052 0.00005 0.00057 3.08824 D21 3.09273 -0.00001 0.00037 -0.00028 0.00009 3.09282 D22 -0.00915 0.00001 0.00050 0.00016 0.00066 -0.00849 D23 -0.01536 0.00001 0.00000 0.00023 0.00023 -0.01513 D24 -3.12002 0.00000 0.00008 0.00000 0.00008 -3.11995 D25 3.08729 -0.00001 -0.00012 -0.00020 -0.00031 3.08698 D26 -0.01738 -0.00001 -0.00004 -0.00043 -0.00047 -0.01785 D27 0.01527 -0.00001 -0.00032 0.00019 -0.00013 0.01514 D28 -3.08653 -0.00001 -0.00013 -0.00046 -0.00059 -3.08712 D29 3.11993 0.00000 -0.00039 0.00043 0.00003 3.11996 D30 0.01813 0.00000 -0.00020 -0.00023 -0.00043 0.01770 D31 0.09382 0.00001 0.00023 -0.00044 -0.00021 0.09362 D32 -3.09229 0.00000 -0.00002 -0.00023 -0.00025 -3.09254 D33 -3.08835 0.00001 0.00003 0.00024 0.00026 -3.08809 D34 0.00872 0.00001 -0.00022 0.00044 0.00022 0.00894 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004832 0.001800 NO RMS Displacement 0.001024 0.001200 YES Predicted change in Energy=-4.771574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206598 -0.098425 0.095382 2 6 0 0.004715 -0.177291 1.550720 3 6 0 1.037126 0.020192 2.399024 4 6 0 2.343643 0.191268 1.868815 5 6 0 2.616268 0.145597 0.475727 6 6 0 1.595705 -0.050934 -0.387144 7 1 0 1.758318 -0.138055 -1.453872 8 1 0 3.636478 0.231611 0.130544 9 35 0 3.737291 0.423417 3.028272 10 1 0 0.894833 0.013770 3.470047 11 1 0 -1.001337 -0.356944 1.907776 12 7 0 -0.669298 -1.103868 -0.689381 13 8 0 -0.289489 -1.370342 -1.792502 14 8 0 -1.656150 -1.480015 -0.126730 15 1 0 -0.246208 0.866258 -0.213671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471389 0.000000 3 C 2.451655 1.350737 0.000000 4 C 2.792122 2.389059 1.420344 0.000000 5 C 2.451677 2.842548 2.491684 1.420248 0.000000 6 C 1.471293 2.510485 2.842499 2.389022 1.350822 7 H 2.193078 3.479114 3.923004 3.389882 2.130701 8 H 3.445901 3.920945 3.456491 2.166711 1.080453 9 Br 4.619519 4.059080 2.801685 1.827700 2.801671 10 H 3.445957 2.124295 1.080453 2.166679 3.456395 11 H 2.193334 1.082546 2.130466 3.389830 3.923058 12 N 1.547243 2.516127 3.703193 4.159273 3.703185 13 O 2.329803 3.561890 4.611115 4.772551 3.985769 14 O 2.329798 2.696183 3.985447 4.772183 4.610762 15 H 1.109576 2.065195 3.031327 3.391118 3.031236 6 7 8 9 10 6 C 0.000000 7 H 1.082562 0.000000 8 H 2.124286 2.484856 0.000000 9 Br 4.059122 4.931652 2.905818 0.000000 10 H 3.920884 5.001363 4.326240 2.905605 0.000000 11 H 3.479214 4.354800 5.001428 4.931437 2.484669 12 N 2.515999 2.722234 4.582083 5.964191 4.582189 13 O 2.696261 2.413859 4.655918 6.532410 5.568914 14 O 3.561551 3.901379 5.568462 6.531944 4.655718 15 H 2.064939 2.562200 3.949242 5.155052 3.949491 11 12 13 14 15 11 H 0.000000 12 N 2.722751 0.000000 13 O 3.902020 1.196720 0.000000 14 O 2.414391 1.196638 2.157449 0.000000 15 H 2.562612 2.070435 2.738058 2.738703 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 -1.780601 0.000022 0.516538 2 6 0 -1.041702 -1.255272 0.308568 3 6 0 0.301192 -1.245825 0.163530 4 6 0 0.980136 0.000071 0.099072 5 6 0 0.301157 1.245859 0.163139 6 6 0 -1.041821 1.255213 0.308202 7 1 0 -1.608976 2.177272 0.317247 8 1 0 0.862325 2.163195 0.058438 9 35 0 2.793203 0.000021 -0.131743 10 1 0 0.862576 -2.163044 0.058960 11 1 0 -1.608498 -2.177528 0.318118 12 7 0 -3.170908 -0.000072 -0.162438 13 8 0 -3.645083 1.078670 -0.371271 14 8 0 -3.644550 -1.078779 -0.372191 15 1 0 -2.066284 0.000319 1.588706 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4526839 0.3943992 0.3616116 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 724.6169318337 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= 4.37D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 -0.000003 -0.000039 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3010.63461539 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.000122915 0.000059853 0.000161352 2 6 -0.000054670 -0.000012935 -0.000063991 3 6 0.000143756 0.000014930 -0.000029165 4 6 -0.000071133 -0.000033002 -0.000019864 5 6 -0.000041457 0.000012469 0.000041693 6 6 -0.000004509 -0.000042088 -0.000021753 7 1 0.000028053 0.000004907 0.000004251 8 1 0.000002833 0.000000342 -0.000007637 9 35 0.000001260 0.000000282 -0.000003134 10 1 -0.000022991 0.000007079 0.000002173 11 1 -0.000005756 -0.000012263 0.000001846 12 7 -0.000026922 -0.000075791 -0.000139035 13 8 0.000025101 0.000040938 0.000040788 14 8 -0.000038589 0.000012507 0.000064647 15 1 -0.000057890 0.000022772 -0.000032170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161352 RMS 0.000053398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082735 RMS 0.000024186 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 11 12 13 14 15 16 DE= -5.87D-07 DEPred=-4.77D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.93D-03 DXMaxT set to 1.18D+00 ITU= 0 1 1 1 1 1 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00084 0.00439 0.01307 0.01563 0.01727 Eigenvalues --- 0.02295 0.02705 0.02753 0.02904 0.03491 Eigenvalues --- 0.05585 0.06775 0.07428 0.15334 0.15654 Eigenvalues --- 0.15931 0.16210 0.18170 0.19136 0.20445 Eigenvalues --- 0.21699 0.21947 0.23971 0.24928 0.27082 Eigenvalues --- 0.28307 0.29041 0.32248 0.32997 0.33203 Eigenvalues --- 0.33443 0.34300 0.35380 0.44447 0.51363 Eigenvalues --- 0.54510 0.58324 0.91518 0.96553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.25180491D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17278 -0.15201 -0.05146 0.00214 0.02856 Iteration 1 RMS(Cart)= 0.00058590 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78052 -0.00006 0.00002 -0.00019 -0.00018 2.78035 R2 2.78034 0.00000 -0.00008 0.00006 -0.00003 2.78032 R3 2.92387 0.00006 0.00041 0.00025 0.00066 2.92453 R4 2.09680 0.00005 0.00000 0.00008 0.00008 2.09688 R5 2.55252 0.00003 0.00000 0.00003 0.00003 2.55256 R6 2.04571 0.00001 0.00000 0.00004 0.00004 2.04575 R7 2.68406 -0.00008 -0.00005 -0.00009 -0.00014 2.68392 R8 2.04176 0.00001 0.00001 0.00001 0.00002 2.04178 R9 2.68388 -0.00005 -0.00001 -0.00009 -0.00010 2.68378 R10 3.45385 0.00000 0.00009 -0.00009 0.00000 3.45386 R11 2.55268 -0.00003 -0.00005 0.00003 -0.00002 2.55267 R12 2.04176 0.00001 0.00000 0.00001 0.00002 2.04178 R13 2.04575 0.00000 0.00001 0.00000 0.00001 2.04576 R14 2.26147 -0.00004 -0.00011 -0.00002 -0.00013 2.26134 R15 2.26132 0.00006 -0.00001 0.00003 0.00002 2.26133 A1 2.04390 0.00002 -0.00002 0.00013 0.00011 2.04401 A2 1.97052 -0.00001 -0.00002 -0.00027 -0.00030 1.97022 A3 1.84014 0.00001 0.00002 0.00031 0.00033 1.84047 A4 1.97046 -0.00001 0.00003 -0.00019 -0.00016 1.97030 A5 1.83992 0.00002 0.00021 0.00038 0.00059 1.84050 A6 1.76469 -0.00002 -0.00022 -0.00031 -0.00053 1.76416 A7 2.10421 -0.00003 0.00004 -0.00009 -0.00005 2.10416 A8 2.05176 0.00001 -0.00004 0.00006 0.00002 2.05178 A9 2.12638 0.00001 0.00000 0.00004 0.00004 2.12642 A10 2.07859 0.00001 -0.00005 0.00004 -0.00001 2.07858 A11 2.11884 -0.00003 0.00006 -0.00014 -0.00008 2.11876 A12 2.08506 0.00002 -0.00001 0.00010 0.00009 2.08515 A13 2.13988 0.00001 0.00001 0.00004 0.00005 2.13992 A14 2.07133 0.00000 0.00003 -0.00001 0.00002 2.07135 A15 2.07141 -0.00001 -0.00003 -0.00003 -0.00006 2.07135 A16 2.07855 0.00001 0.00003 -0.00001 0.00002 2.07857 A17 2.08525 0.00000 -0.00002 0.00005 0.00002 2.08528 A18 2.11869 -0.00001 0.00000 -0.00004 -0.00005 2.11865 A19 2.10425 -0.00002 -0.00002 -0.00009 -0.00011 2.10414 A20 2.05148 0.00004 0.00010 0.00020 0.00031 2.05179 A21 2.12663 -0.00002 -0.00009 -0.00011 -0.00020 2.12643 A22 2.01813 -0.00004 -0.00002 -0.00014 -0.00017 2.01796 A23 2.01821 -0.00004 -0.00005 -0.00018 -0.00024 2.01798 A24 2.24613 0.00007 0.00007 0.00033 0.00041 2.24654 D1 0.19429 0.00001 0.00004 -0.00013 -0.00010 0.19419 D2 -2.99030 0.00001 0.00002 0.00010 0.00011 -2.99018 D3 2.52767 0.00001 0.00003 -0.00059 -0.00056 2.52711 D4 -0.65692 0.00001 0.00001 -0.00036 -0.00035 -0.65727 D5 -1.84458 -0.00002 -0.00022 -0.00091 -0.00113 -1.84571 D6 1.25402 -0.00002 -0.00024 -0.00067 -0.00092 1.25310 D7 -0.19428 -0.00001 -0.00016 0.00014 -0.00003 -0.19430 D8 2.99000 -0.00001 0.00008 0.00006 0.00013 2.99014 D9 -2.52768 -0.00001 -0.00014 0.00064 0.00050 -2.52718 D10 0.65660 0.00000 0.00011 0.00055 0.00066 0.65726 D11 1.84472 0.00001 -0.00001 0.00088 0.00087 1.84559 D12 -1.25418 0.00002 0.00024 0.00079 0.00103 -1.25316 D13 -2.77386 -0.00001 0.00135 0.00020 0.00154 -2.77232 D14 0.40462 0.00000 0.00142 0.00014 0.00156 0.40618 D15 -0.40584 0.00000 0.00132 -0.00009 0.00123 -0.40461 D16 2.77264 0.00000 0.00139 -0.00014 0.00125 2.77389 D17 1.55160 0.00000 0.00146 0.00011 0.00156 1.55316 D18 -1.55310 0.00001 0.00153 0.00005 0.00158 -1.55152 D19 -0.09364 -0.00001 0.00001 0.00005 0.00006 -0.09358 D20 3.08824 -0.00001 0.00014 -0.00006 0.00007 3.08831 D21 3.09282 -0.00001 0.00003 -0.00019 -0.00016 3.09266 D22 -0.00849 -0.00001 0.00016 -0.00030 -0.00015 -0.00864 D23 -0.01513 0.00000 0.00007 0.00005 0.00012 -0.01501 D24 -3.11995 0.00000 -0.00005 0.00004 -0.00001 -3.11996 D25 3.08698 0.00000 -0.00005 0.00015 0.00010 3.08708 D26 -0.01785 0.00000 -0.00018 0.00015 -0.00003 -0.01787 D27 0.01514 0.00000 -0.00020 -0.00004 -0.00024 0.01490 D28 -3.08712 0.00000 -0.00032 0.00017 -0.00015 -3.08727 D29 3.11996 0.00000 -0.00008 -0.00004 -0.00011 3.11985 D30 0.01770 0.00000 -0.00020 0.00018 -0.00002 0.01768 D31 0.09362 0.00001 0.00025 -0.00007 0.00018 0.09380 D32 -3.09254 0.00000 0.00000 0.00003 0.00002 -3.09251 D33 -3.08809 0.00001 0.00037 -0.00029 0.00008 -3.08801 D34 0.00894 0.00000 0.00012 -0.00019 -0.00007 0.00887 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002627 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-1.216128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206616 -0.098038 0.095433 2 6 0 0.004713 -0.177094 1.550664 3 6 0 1.037203 0.020077 2.398973 4 6 0 2.343646 0.191055 1.868755 5 6 0 2.616222 0.145765 0.475699 6 6 0 1.595668 -0.050592 -0.387211 7 1 0 1.758494 -0.137418 -1.453935 8 1 0 3.636427 0.231832 0.130487 9 35 0 3.737409 0.422797 3.028159 10 1 0 0.894873 0.013440 3.470000 11 1 0 -1.001355 -0.356821 1.907699 12 7 0 -0.669250 -1.104121 -0.689230 13 8 0 -0.288494 -1.371733 -1.791673 14 8 0 -1.656686 -1.479104 -0.126808 15 1 0 -0.246994 0.866195 -0.214005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471296 0.000000 3 C 2.451555 1.350755 0.000000 4 C 2.791979 2.389001 1.420267 0.000000 5 C 2.451580 2.842494 2.491602 1.420195 0.000000 6 C 1.471280 2.510479 2.842481 2.388984 1.350814 7 H 2.193267 3.479216 3.923004 3.389774 2.130582 8 H 3.445816 3.920903 3.456420 2.166685 1.080461 9 Br 4.619378 4.059050 2.801637 1.827702 2.801582 10 H 3.445842 2.124274 1.080463 2.166674 3.456355 11 H 2.193278 1.082565 2.130521 3.389796 3.923020 12 N 1.547592 2.516095 3.703080 4.159125 3.703189 13 O 2.329936 3.561509 4.610436 4.771708 3.985116 14 O 2.329942 2.696180 3.985493 4.772250 4.610961 15 H 1.109621 2.065397 3.031951 3.391920 3.031949 6 7 8 9 10 6 C 0.000000 7 H 1.082567 0.000000 8 H 2.124258 2.484627 0.000000 9 Br 4.059052 4.931441 2.905713 0.000000 10 H 3.920878 5.001373 4.326218 2.905651 0.000000 11 H 3.479212 4.354938 5.001402 4.931442 2.484665 12 N 2.516147 2.722724 4.582092 5.963984 4.581989 13 O 2.695922 2.414075 4.655225 6.531386 5.568147 14 O 3.561779 3.901902 5.568712 6.532022 4.655660 15 H 2.065406 2.562547 3.949943 5.155938 3.950056 11 12 13 14 15 11 H 0.000000 12 N 2.722644 0.000000 13 O 3.901739 1.196650 0.000000 14 O 2.414166 1.196646 2.157604 0.000000 15 H 2.562510 2.070334 2.738444 2.737748 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 -1.780508 -0.000033 0.516998 2 6 0 -1.041804 -1.255260 0.308592 3 6 0 0.301086 -1.245831 0.163343 4 6 0 0.980031 -0.000008 0.099185 5 6 0 0.301208 1.245771 0.163898 6 6 0 -1.041755 1.255218 0.309028 7 1 0 -1.608617 2.177459 0.318506 8 1 0 0.862435 2.163120 0.059535 9 35 0 2.793066 -0.000023 -0.131902 10 1 0 0.862339 -2.163098 0.058378 11 1 0 -1.608704 -2.177479 0.317792 12 7 0 -3.170838 0.000050 -0.162725 13 8 0 -3.644088 1.078898 -0.372711 14 8 0 -3.644817 -1.078706 -0.371511 15 1 0 -2.067223 -0.000230 1.588936 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4519136 0.3944376 0.3616506 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 724.6262705772 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= 4.37D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000005 0.000022 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) = -3010.63461550 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.000029903 -0.000000123 0.000037988 2 6 -0.000040405 -0.000002914 -0.000022602 3 6 0.000080549 0.000002617 0.000000979 4 6 -0.000035572 -0.000004812 0.000008840 5 6 -0.000018721 -0.000005078 -0.000004217 6 6 0.000000893 0.000009945 -0.000005299 7 1 0.000003757 -0.000001519 0.000010274 8 1 -0.000001286 -0.000001455 -0.000001114 9 35 0.000004847 -0.000001645 0.000004875 10 1 -0.000013040 0.000005056 -0.000003624 11 1 0.000006751 -0.000003292 -0.000001630 12 7 0.000027308 0.000021845 0.000017548 13 8 -0.000027948 -0.000015134 -0.000015567 14 8 -0.000010868 -0.000008900 -0.000019209 15 1 -0.000006167 0.000005408 -0.000007242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080549 RMS 0.000019315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042664 RMS 0.000010171 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 11 12 13 14 15 16 17 DE= -1.12D-07 DEPred=-1.22D-07 R= 9.21D-01 Trust test= 9.21D-01 RLast= 4.46D-03 DXMaxT set to 1.18D+00 ITU= 0 0 1 1 1 1 1 1 0 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00086 0.00477 0.01306 0.01567 0.01728 Eigenvalues --- 0.02317 0.02716 0.02833 0.02912 0.03510 Eigenvalues --- 0.04802 0.06811 0.07598 0.15002 0.15671 Eigenvalues --- 0.15876 0.16027 0.18371 0.19259 0.20407 Eigenvalues --- 0.21600 0.21976 0.24000 0.24945 0.27971 Eigenvalues --- 0.29153 0.29688 0.31879 0.32967 0.33215 Eigenvalues --- 0.33461 0.34846 0.35355 0.44484 0.48907 Eigenvalues --- 0.54403 0.58690 0.91148 0.96435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.35796935D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91691 0.18151 -0.16453 0.05166 0.01445 Iteration 1 RMS(Cart)= 0.00028069 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78035 -0.00001 -0.00002 -0.00005 -0.00007 2.78028 R2 2.78032 -0.00001 -0.00002 -0.00001 -0.00004 2.78028 R3 2.92453 0.00002 0.00001 0.00006 0.00007 2.92460 R4 2.09688 0.00001 0.00003 0.00002 0.00005 2.09693 R5 2.55256 0.00003 0.00002 0.00004 0.00006 2.55262 R6 2.04575 -0.00001 0.00000 -0.00002 -0.00001 2.04574 R7 2.68392 -0.00004 -0.00004 -0.00005 -0.00008 2.68383 R8 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R9 2.68378 0.00000 0.00000 -0.00002 -0.00001 2.68377 R10 3.45386 0.00001 0.00005 -0.00001 0.00004 3.45390 R11 2.55267 -0.00001 0.00001 -0.00004 -0.00004 2.55263 R12 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R13 2.04576 -0.00001 -0.00001 -0.00001 -0.00002 2.04574 R14 2.26134 0.00001 -0.00001 0.00001 -0.00001 2.26133 R15 2.26133 0.00000 0.00000 0.00000 0.00001 2.26134 A1 2.04401 0.00000 0.00001 0.00003 0.00004 2.04406 A2 1.97022 0.00000 0.00005 0.00004 0.00009 1.97032 A3 1.84047 0.00000 -0.00011 0.00008 -0.00003 1.84044 A4 1.97030 0.00000 0.00012 -0.00008 0.00004 1.97034 A5 1.84050 0.00000 -0.00005 0.00000 -0.00005 1.84045 A6 1.76416 -0.00001 -0.00007 -0.00008 -0.00015 1.76401 A7 2.10416 -0.00001 0.00000 -0.00005 -0.00005 2.10410 A8 2.05178 0.00000 -0.00002 0.00005 0.00003 2.05182 A9 2.12642 0.00000 0.00002 0.00000 0.00002 2.12644 A10 2.07858 0.00000 0.00000 0.00002 0.00002 2.07859 A11 2.11876 -0.00001 -0.00001 -0.00007 -0.00009 2.11867 A12 2.08515 0.00001 0.00001 0.00006 0.00007 2.08523 A13 2.13992 0.00000 -0.00001 -0.00001 -0.00002 2.13991 A14 2.07135 0.00000 0.00001 -0.00001 0.00000 2.07135 A15 2.07135 0.00000 0.00000 0.00002 0.00001 2.07136 A16 2.07857 0.00001 0.00002 0.00001 0.00003 2.07860 A17 2.08528 0.00000 -0.00001 0.00001 0.00000 2.08528 A18 2.11865 -0.00001 0.00000 -0.00002 -0.00003 2.11862 A19 2.10414 0.00000 -0.00002 -0.00002 -0.00004 2.10410 A20 2.05179 0.00001 0.00003 0.00002 0.00006 2.05184 A21 2.12643 0.00000 -0.00001 0.00000 -0.00001 2.12642 A22 2.01796 0.00003 0.00006 0.00000 0.00006 2.01803 A23 2.01798 0.00001 -0.00005 0.00010 0.00005 2.01802 A24 2.24654 -0.00004 -0.00002 -0.00010 -0.00011 2.24642 D1 0.19419 0.00000 0.00008 0.00008 0.00016 0.19435 D2 -2.99018 0.00000 0.00004 0.00009 0.00013 -2.99006 D3 2.52711 0.00001 0.00034 0.00004 0.00037 2.52748 D4 -0.65727 0.00001 0.00030 0.00005 0.00034 -0.65693 D5 -1.84571 0.00000 0.00022 0.00000 0.00022 -1.84550 D6 1.25310 0.00000 0.00018 0.00001 0.00019 1.25328 D7 -0.19430 0.00000 -0.00003 -0.00006 -0.00008 -0.19439 D8 2.99014 0.00000 -0.00004 -0.00006 -0.00010 2.99004 D9 -2.52718 0.00000 -0.00025 -0.00007 -0.00032 -2.52750 D10 0.65726 0.00000 -0.00026 -0.00007 -0.00034 0.65693 D11 1.84559 0.00000 -0.00020 0.00006 -0.00013 1.84545 D12 -1.25316 0.00000 -0.00021 0.00006 -0.00015 -1.25330 D13 -2.77232 -0.00001 -0.00013 -0.00066 -0.00078 -2.77310 D14 0.40618 0.00000 0.00003 -0.00068 -0.00066 0.40552 D15 -0.40461 0.00000 0.00007 -0.00064 -0.00058 -0.40519 D16 2.77389 0.00000 0.00022 -0.00067 -0.00045 2.77344 D17 1.55316 0.00000 0.00002 -0.00072 -0.00070 1.55246 D18 -1.55152 0.00000 0.00017 -0.00075 -0.00058 -1.55210 D19 -0.09358 0.00000 -0.00008 -0.00004 -0.00011 -0.09369 D20 3.08831 0.00000 -0.00001 -0.00018 -0.00019 3.08812 D21 3.09266 0.00000 -0.00003 -0.00005 -0.00008 3.09258 D22 -0.00864 0.00000 0.00004 -0.00019 -0.00015 -0.00879 D23 -0.01501 0.00000 0.00003 -0.00003 0.00000 -0.01501 D24 -3.11996 0.00000 0.00003 -0.00001 0.00002 -3.11994 D25 3.08708 0.00000 -0.00004 0.00010 0.00006 3.08714 D26 -0.01787 0.00000 -0.00004 0.00012 0.00009 -0.01779 D27 0.01490 0.00000 0.00002 0.00005 0.00008 0.01498 D28 -3.08727 0.00000 -0.00005 0.00011 0.00006 -3.08720 D29 3.11985 0.00000 0.00002 0.00003 0.00006 3.11990 D30 0.01768 0.00000 -0.00005 0.00009 0.00004 0.01773 D31 0.09380 0.00000 -0.00002 -0.00001 -0.00003 0.09376 D32 -3.09251 0.00000 -0.00001 -0.00001 -0.00002 -3.09253 D33 -3.08801 0.00000 0.00005 -0.00007 -0.00002 -3.08803 D34 0.00887 0.00000 0.00006 -0.00007 0.00000 0.00886 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.776319D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4713 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4713 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5476 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3508 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0826 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4203 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0805 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4202 -DE/DX = 0.0 ! ! R10 R(4,9) 1.8277 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3508 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0805 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0826 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1967 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1966 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1134 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.8854 -DE/DX = 0.0 ! ! A3 A(2,1,15) 105.4512 -DE/DX = 0.0 ! ! A4 A(6,1,12) 112.89 -DE/DX = 0.0 ! ! A5 A(6,1,15) 105.4529 -DE/DX = 0.0 ! ! A6 A(12,1,15) 101.0791 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5593 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.5586 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.835 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.0936 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.3961 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4705 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6085 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.6794 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.6796 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0932 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.4776 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.3895 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.5585 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.5587 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.8356 -DE/DX = 0.0 ! ! A22 A(1,12,13) 115.6207 -DE/DX = 0.0 ! ! A23 A(1,12,14) 115.6215 -DE/DX = 0.0 ! ! A24 A(13,12,14) 128.7172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 11.1265 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -171.3249 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 144.7925 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -37.6588 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -105.7516 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 71.7971 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -11.1328 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 171.3224 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -144.7968 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 37.6583 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 105.7444 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -71.8005 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -158.842 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) 23.2725 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -23.1823 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 158.9322 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 88.9897 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -88.8958 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.3618 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 176.947 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.1963 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -0.495 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.8599 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.7605 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 176.8765 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -1.0241 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.8536 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -176.8873 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 178.7541 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 1.0132 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 5.3741 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -177.188 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -176.9298 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 0.5082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206616 -0.098038 0.095433 2 6 0 0.004713 -0.177094 1.550664 3 6 0 1.037203 0.020077 2.398973 4 6 0 2.343646 0.191055 1.868755 5 6 0 2.616222 0.145765 0.475699 6 6 0 1.595668 -0.050592 -0.387211 7 1 0 1.758494 -0.137418 -1.453935 8 1 0 3.636427 0.231832 0.130487 9 35 0 3.737409 0.422797 3.028159 10 1 0 0.894873 0.013440 3.470000 11 1 0 -1.001355 -0.356821 1.907699 12 7 0 -0.669250 -1.104121 -0.689230 13 8 0 -0.288494 -1.371733 -1.791673 14 8 0 -1.656686 -1.479104 -0.126808 15 1 0 -0.246994 0.866195 -0.214005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471296 0.000000 3 C 2.451555 1.350755 0.000000 4 C 2.791979 2.389001 1.420267 0.000000 5 C 2.451580 2.842494 2.491602 1.420195 0.000000 6 C 1.471280 2.510479 2.842481 2.388984 1.350814 7 H 2.193267 3.479216 3.923004 3.389774 2.130582 8 H 3.445816 3.920903 3.456420 2.166685 1.080461 9 Br 4.619378 4.059050 2.801637 1.827702 2.801582 10 H 3.445842 2.124274 1.080463 2.166674 3.456355 11 H 2.193278 1.082565 2.130521 3.389796 3.923020 12 N 1.547592 2.516095 3.703080 4.159125 3.703189 13 O 2.329936 3.561509 4.610436 4.771708 3.985116 14 O 2.329942 2.696180 3.985493 4.772250 4.610961 15 H 1.109621 2.065397 3.031951 3.391920 3.031949 6 7 8 9 10 6 C 0.000000 7 H 1.082567 0.000000 8 H 2.124258 2.484627 0.000000 9 Br 4.059052 4.931441 2.905713 0.000000 10 H 3.920878 5.001373 4.326218 2.905651 0.000000 11 H 3.479212 4.354938 5.001402 4.931442 2.484665 12 N 2.516147 2.722724 4.582092 5.963984 4.581989 13 O 2.695922 2.414075 4.655225 6.531386 5.568147 14 O 3.561779 3.901902 5.568712 6.532022 4.655660 15 H 2.065406 2.562547 3.949943 5.155938 3.950056 11 12 13 14 15 11 H 0.000000 12 N 2.722644 0.000000 13 O 3.901739 1.196650 0.000000 14 O 2.414166 1.196646 2.157604 0.000000 15 H 2.562510 2.070334 2.738444 2.737748 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 -1.780508 -0.000033 0.516998 2 6 0 -1.041804 -1.255260 0.308592 3 6 0 0.301086 -1.245831 0.163343 4 6 0 0.980031 -0.000008 0.099185 5 6 0 0.301208 1.245771 0.163898 6 6 0 -1.041755 1.255218 0.309028 7 1 0 -1.608617 2.177459 0.318506 8 1 0 0.862435 2.163120 0.059535 9 35 0 2.793066 -0.000023 -0.131902 10 1 0 0.862339 -2.163098 0.058378 11 1 0 -1.608704 -2.177479 0.317792 12 7 0 -3.170838 0.000050 -0.162725 13 8 0 -3.644088 1.078898 -0.372711 14 8 0 -3.644817 -1.078706 -0.371511 15 1 0 -2.067223 -0.000230 1.588936 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4519136 0.3944376 0.3616506 ********************************************************************** 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 -- -485.59118 -63.57868 -57.39906 -57.39723 -57.39634 Alpha occ. eigenvalues -- -19.83870 -19.83867 -15.17997 -10.86291 -10.81750 Alpha occ. eigenvalues -- -10.79731 -10.79728 -10.77172 -10.77172 -9.24312 Alpha occ. eigenvalues -- -7.06586 -7.05867 -7.05549 -3.10016 -3.09793 Alpha occ. eigenvalues -- -3.09498 -3.08836 -3.08812 -1.55587 -1.37448 Alpha occ. eigenvalues -- -1.21594 -1.14465 -1.08956 -1.06523 -0.95888 Alpha occ. eigenvalues -- -0.92208 -0.88775 -0.83592 -0.82591 -0.78328 Alpha occ. eigenvalues -- -0.77420 -0.75626 -0.75309 -0.72510 -0.70181 Alpha occ. eigenvalues -- -0.65834 -0.64214 -0.63079 -0.56663 -0.56476 Alpha occ. eigenvalues -- -0.55790 -0.54891 -0.54284 -0.53464 Alpha virt. eigenvalues -- -0.30661 -0.19035 -0.18009 -0.14204 -0.10767 Alpha virt. eigenvalues -- -0.08407 -0.05573 -0.05310 -0.02953 -0.00885 Alpha virt. eigenvalues -- -0.00393 0.01978 0.05124 0.06700 0.06975 Alpha virt. eigenvalues -- 0.08880 0.10395 0.11818 0.11917 0.12457 Alpha virt. eigenvalues -- 0.14609 0.15227 0.16259 0.16589 0.17058 Alpha virt. eigenvalues -- 0.18277 0.19243 0.20251 0.21724 0.22686 Alpha virt. eigenvalues -- 0.22931 0.23359 0.24439 0.25581 0.27662 Alpha virt. eigenvalues -- 0.28237 0.29380 0.30300 0.31339 0.32537 Alpha virt. eigenvalues -- 0.32757 0.34822 0.35967 0.36718 0.36881 Alpha virt. eigenvalues -- 0.38173 0.42174 0.42937 0.44656 0.45438 Alpha virt. eigenvalues -- 0.46328 0.46882 0.48361 0.49329 0.49468 Alpha virt. eigenvalues -- 0.52947 0.54958 0.55374 0.56467 0.56633 Alpha virt. eigenvalues -- 0.57922 0.59628 0.61751 0.62768 0.66263 Alpha virt. eigenvalues -- 0.66899 0.67009 0.70236 0.71913 0.72259 Alpha virt. eigenvalues -- 0.72711 0.75094 0.77586 0.78279 0.78636 Alpha virt. eigenvalues -- 0.82183 0.82611 0.86255 0.88312 0.88833 Alpha virt. eigenvalues -- 0.89111 0.90578 0.92531 0.95118 0.98081 Alpha virt. eigenvalues -- 1.00481 1.00850 1.02837 1.03049 1.04723 Alpha virt. eigenvalues -- 1.04861 1.07477 1.08191 1.12404 1.14742 Alpha virt. eigenvalues -- 1.14835 1.15183 1.17601 1.18446 1.19845 Alpha virt. eigenvalues -- 1.25781 1.25854 1.28451 1.29664 1.32060 Alpha virt. eigenvalues -- 1.32085 1.33728 1.36371 1.37130 1.37459 Alpha virt. eigenvalues -- 1.37773 1.38716 1.39456 1.40470 1.45782 Alpha virt. eigenvalues -- 1.48822 1.49050 1.51193 1.51476 1.52250 Alpha virt. eigenvalues -- 1.56333 1.57217 1.60364 1.60505 1.62412 Alpha virt. eigenvalues -- 1.63661 1.66207 1.67345 1.70774 1.73432 Alpha virt. eigenvalues -- 1.73564 1.74543 1.78862 1.81203 1.83565 Alpha virt. eigenvalues -- 1.87797 1.89273 1.91672 1.94827 1.96988 Alpha virt. eigenvalues -- 2.03163 2.03399 2.07567 2.08227 2.08953 Alpha virt. eigenvalues -- 2.10231 2.10282 2.12759 2.15594 2.16703 Alpha virt. eigenvalues -- 2.18663 2.22045 2.22697 2.26936 2.27431 Alpha virt. eigenvalues -- 2.27566 2.30897 2.36117 2.37321 2.39095 Alpha virt. eigenvalues -- 2.41102 2.43288 2.45219 2.46988 2.48728 Alpha virt. eigenvalues -- 2.52821 2.52956 2.54174 2.56332 2.58379 Alpha virt. eigenvalues -- 2.59272 2.60897 2.61549 2.62579 2.67659 Alpha virt. eigenvalues -- 2.68770 2.71536 2.73178 2.73288 2.76665 Alpha virt. eigenvalues -- 2.78234 2.78886 2.79375 2.81687 2.84112 Alpha virt. eigenvalues -- 2.85234 2.86660 2.87165 2.88902 2.89494 Alpha virt. eigenvalues -- 2.90681 2.91412 2.96148 2.96159 2.97210 Alpha virt. eigenvalues -- 2.97322 3.00050 3.00319 3.06816 3.07217 Alpha virt. eigenvalues -- 3.09354 3.10301 3.12264 3.13008 3.13918 Alpha virt. eigenvalues -- 3.16239 3.16476 3.18986 3.19760 3.25174 Alpha virt. eigenvalues -- 3.31296 3.32540 3.34067 3.36287 3.36961 Alpha virt. eigenvalues -- 3.37258 3.40935 3.43023 3.43885 3.43926 Alpha virt. eigenvalues -- 3.45482 3.50688 3.51198 3.53447 3.55895 Alpha virt. eigenvalues -- 3.58401 3.59949 3.62080 3.62541 3.63709 Alpha virt. eigenvalues -- 3.65606 3.67242 3.69945 3.71960 3.72743 Alpha virt. eigenvalues -- 3.74615 3.78569 3.83752 3.85473 3.85864 Alpha virt. eigenvalues -- 3.86151 3.86922 3.88442 3.90895 3.91959 Alpha virt. eigenvalues -- 3.93497 3.95283 3.97463 3.98302 4.01278 Alpha virt. eigenvalues -- 4.03780 4.04838 4.07621 4.09113 4.09167 Alpha virt. eigenvalues -- 4.13445 4.14338 4.15075 4.16063 4.22235 Alpha virt. eigenvalues -- 4.23107 4.24971 4.26205 4.33038 4.33985 Alpha virt. eigenvalues -- 4.36094 4.37974 4.43034 4.44060 4.46616 Alpha virt. eigenvalues -- 4.50424 4.51843 4.52340 4.53651 4.56156 Alpha virt. eigenvalues -- 4.56898 4.61504 4.66775 4.72349 4.74592 Alpha virt. eigenvalues -- 4.77699 4.78785 4.81207 4.86796 4.88452 Alpha virt. eigenvalues -- 4.91538 4.93401 4.95619 4.98902 5.00576 Alpha virt. eigenvalues -- 5.01521 5.02568 5.06698 5.07525 5.12985 Alpha virt. eigenvalues -- 5.14315 5.21983 5.26925 5.31869 5.38206 Alpha virt. eigenvalues -- 5.44213 5.44541 5.47367 5.52652 5.56772 Alpha virt. eigenvalues -- 5.60548 5.64484 5.87386 5.93727 6.06104 Alpha virt. eigenvalues -- 6.12277 6.18845 6.21368 6.24150 6.24763 Alpha virt. eigenvalues -- 6.36087 6.40954 6.47839 6.66703 6.71553 Alpha virt. eigenvalues -- 6.76559 6.90860 6.93331 7.07836 7.42234 Alpha virt. eigenvalues -- 8.45603 9.16165 11.48004 11.57224 12.22450 Alpha virt. eigenvalues -- 12.90026 13.27740 13.95984 14.71880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244225 0.267228 -0.042210 -0.026811 -0.042140 0.267328 2 C 0.267228 5.130304 0.439601 -0.034081 0.023042 -0.138738 3 C -0.042210 0.439601 5.059647 0.358865 -0.098161 0.023010 4 C -0.026811 -0.034081 0.358865 4.990436 0.358820 -0.034032 5 C -0.042140 0.023042 -0.098161 0.358820 5.059725 0.439447 6 C 0.267328 -0.138738 0.023010 -0.034032 0.439447 5.130324 7 H -0.014402 0.005507 -0.001414 0.003715 -0.029710 0.395575 8 H 0.005156 -0.000960 0.004365 -0.040528 0.422189 -0.030831 9 Br -0.000706 0.006163 -0.077842 0.423301 -0.077847 0.006162 10 H 0.005157 -0.030835 0.422194 -0.040532 0.004365 -0.000960 11 H -0.014404 0.395594 -0.029723 0.003717 -0.001414 0.005503 12 N 0.276720 -0.034472 0.003483 -0.000809 0.003488 -0.034566 13 O -0.089961 0.006209 -0.000127 0.000115 0.002280 0.018484 14 O -0.089900 0.018425 0.002290 0.000114 -0.000127 0.006230 15 H 0.344963 -0.010474 -0.006802 0.001384 -0.006806 -0.010416 7 8 9 10 11 12 1 C -0.014402 0.005156 -0.000706 0.005157 -0.014404 0.276720 2 C 0.005507 -0.000960 0.006163 -0.030835 0.395594 -0.034472 3 C -0.001414 0.004365 -0.077842 0.422194 -0.029723 0.003483 4 C 0.003715 -0.040528 0.423301 -0.040532 0.003717 -0.000809 5 C -0.029710 0.422189 -0.077847 0.004365 -0.001414 0.003488 6 C 0.395575 -0.030831 0.006162 -0.000960 0.005503 -0.034566 7 H 0.430720 -0.004738 -0.000080 0.000015 -0.000072 -0.005642 8 H -0.004738 0.457753 -0.002630 -0.000004 0.000015 -0.000056 9 Br -0.000080 -0.002630 34.505459 -0.002627 -0.000080 0.000016 10 H 0.000015 -0.000004 -0.002627 0.457760 -0.004739 -0.000056 11 H -0.000072 0.000015 -0.000080 -0.004739 0.430702 -0.005647 12 N -0.005642 -0.000056 0.000016 -0.000056 -0.005647 5.445673 13 O 0.008644 -0.000016 0.000000 0.000004 0.000447 0.489931 14 O 0.000446 0.000004 0.000000 -0.000016 0.008649 0.489922 15 H -0.000995 -0.000214 0.000150 -0.000214 -0.000993 -0.013170 13 14 15 1 C -0.089961 -0.089900 0.344963 2 C 0.006209 0.018425 -0.010474 3 C -0.000127 0.002290 -0.006802 4 C 0.000115 0.000114 0.001384 5 C 0.002280 -0.000127 -0.006806 6 C 0.018484 0.006230 -0.010416 7 H 0.008644 0.000446 -0.000995 8 H -0.000016 0.000004 -0.000214 9 Br 0.000000 0.000000 0.000150 10 H 0.000004 -0.000016 -0.000214 11 H 0.000447 0.008649 -0.000993 12 N 0.489931 0.489922 -0.013170 13 O 7.879106 -0.104087 -0.003740 14 O -0.104087 7.879064 -0.003743 15 H -0.003740 -0.003743 0.454853 Mulliken charges: 1 1 C -0.090242 2 C -0.042514 3 C -0.057175 4 C 0.036328 5 C -0.057151 6 C -0.042521 7 H 0.212431 8 H 0.190497 9 Br 0.220564 10 H 0.190489 11 H 0.212446 12 N 0.385186 13 O -0.207288 14 O -0.207270 15 H 0.256219 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.165977 2 C 0.169932 3 C 0.133314 4 C 0.036328 5 C 0.133346 6 C 0.169910 9 Br 0.220564 12 N 0.385186 13 O -0.207288 14 O -0.207270 Electronic spatial extent (au): = 2593.9766 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6855 Y= 0.0001 Z= 2.2800 Tot= 2.8354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0869 YY= -55.9187 ZZ= -64.5341 XY= -0.0005 XZ= -6.7439 YZ= 0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7597 YY= 2.9279 ZZ= -5.6875 XY= -0.0005 XZ= -6.7439 YZ= 0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 128.5304 YYY= 0.0012 ZZZ= -3.8478 XYY= 21.7091 XXY= 0.0057 XXZ= 12.0023 XZZ= 13.2368 YZZ= -0.0007 YYZ= 0.8126 XYZ= -0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2245.2592 YYYY= -324.0802 ZZZZ= -95.9392 XXXY= -0.0365 XXXZ= -69.2368 YYYX= 0.0009 YYYZ= 0.0188 ZZZX= -12.1390 ZZZY= -0.0054 XXYY= -453.1912 XXZZ= -376.5856 YYZZ= -86.8870 XXYZ= 0.0266 YYXZ= -8.1343 ZZXY= 0.0032 N-N= 7.246262705772D+02 E-N=-8.601839111432D+03 KE= 3.005250604742D+03 B after Tr= 0.153615 -0.199258 -0.008691 Rot= 0.999423 0.009463 0.008660 0.031443 Ang= 3.89 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 Br,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,3,A9,4,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=1.47129608 B2=1.35075538 B3=1.42026716 B4=1.42019536 B5=1.35081431 B6=1.08256733 B7=1.08046144 B8=1.82770244 B9=1.08046326 B10=1.08256508 B11=1.54759213 B12=1.1966501 B13=1.19664586 B14=1.10962052 A1=120.5593045 A2=119.09358247 A3=122.60854097 A4=119.09317294 A5=121.83555421 A6=119.4775979 A7=118.67942203 A8=121.39611179 A9=121.83502073 A10=112.88544247 A11=115.62071446 A12=115.62146657 A13=105.45119863 D1=-5.36179773 D2=-0.8599115 D3=0.85358775 D4=-177.18796596 D5=-176.88729707 D6=-178.76046059 D7=176.94697412 D8=177.19626361 D9=144.79254515 D10=-158.84201591 D11=23.27248229 D12=-105.75159 1\1\GINC-COMPUTE-0-45\FOpt\RM062X\CC-pVTZ\C6H5Br1N1O2(1+)\ZDANOVSKAIA\ 25-May-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. p-nitro bromobenzene arenium [C6H5O2NBr(+1)]\\1,1\C,0.1724024101,-0.175859342 3,0.1271641267\C,-0.0295006997,-0.2549160185,1.5823951466\C,1.00298971 23,-0.0577445003,2.4307034819\C,2.3094331432,0.1132338584,1.9004858302 \C,2.5820092131,0.0679434198,0.5074295083\C,1.5614550956,-0.12841318,- 0.3554799228\H,1.7242803999,-0.2152397546,-1.4222043953\H,3.6022141717 ,0.1540101426,0.1622175711\Br,3.7031960035,0.3449750859,3.0598896887\H ,0.8606600668,-0.0643816768,3.5017305996\H,-1.0355681757,-0.4346429279 ,1.9394296358\N,-0.7034635002,-1.1819425232,-0.6574994505\O,-0.3227069 401,-1.4495544021,-1.7599420922\O,-1.6908995177,-1.5569259652,-0.09507 71538\H,-0.2812070516,0.7883730563,-0.1822741218\\Version=EM64L-G09Rev D.01\State=1-A\HF=-3010.6346155\RMSD=3.689e-09\RMSF=1.931e-05\Dipole=0 .288853,1.0335961,0.3043664\Quadrupole=3.452862,-6.249674,2.796812,-1. 9308288,0.9235232,-2.1380748\PG=C01 [X(C6H5Br1N1O2)]\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 9 hours 25 minutes 45.5 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 16:41:46 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-5066/567399/Gau-8832.chk" ----------------------------------------------- 5. p-nitro bromobenzene arenium [C6H5O2NBr(+1)] ----------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.206615665,-0.0980378006,0.0954333229 C,0,0.0047125552,-0.1770944768,1.5506643428 C,0,1.0372029672,0.0200770414,2.3989726781 C,0,2.343646398,0.1910554001,1.8687550264 C,0,2.6162224679,0.1457649615,0.4756987045 C,0,1.5956683505,-0.0505916383,-0.3872107266 H,0,1.7584936547,-0.1374182129,-1.4539351991 H,0,3.6364274265,0.2318316843,0.1304867673 Br,0,3.7374092583,0.4227966276,3.0281588849 H,0,0.8948733216,0.0134398649,3.4699997958 H,0,-1.0013549209,-0.3568213862,1.907698832 N,0,-0.6692502453,-1.1041209814,-0.6892302543 O,0,-0.2884936853,-1.3717328604,-1.791672896 O,0,-1.6566862629,-1.4791044235,-0.1268079576 H,0,-0.2469937967,0.866194598,-0.2140049256 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4713 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4713 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5476 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3508 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0826 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4203 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0805 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4202 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.8277 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3508 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0805 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1967 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.1966 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1134 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 112.8854 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 105.4512 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 112.89 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 105.4529 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 101.0791 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5593 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 117.5586 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 121.835 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.0936 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.3961 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.4705 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.6085 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.6794 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.6796 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.0932 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.4776 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.3895 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.5585 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.5587 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.8356 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 115.6207 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 115.6215 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 128.7172 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 11.1265 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -171.3249 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 144.7925 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -37.6588 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -105.7516 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) 71.7971 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -11.1328 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 171.3224 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -144.7968 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 37.6583 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 105.7444 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -71.8005 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) -158.842 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) 23.2725 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,13) -23.1823 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,14) 158.9322 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) 88.9897 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) -88.8958 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -5.3618 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 176.947 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 177.1963 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -0.495 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.8599 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -178.7605 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 176.8765 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) -1.0241 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.8536 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -176.8873 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) 178.7541 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) 1.0132 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 5.3741 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -177.188 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -176.9298 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) 0.5082 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 0.206616 -0.098038 0.095433 2 6 0 0.004713 -0.177094 1.550664 3 6 0 1.037203 0.020077 2.398973 4 6 0 2.343646 0.191055 1.868755 5 6 0 2.616222 0.145765 0.475699 6 6 0 1.595668 -0.050592 -0.387211 7 1 0 1.758494 -0.137418 -1.453935 8 1 0 3.636427 0.231832 0.130487 9 35 0 3.737409 0.422797 3.028159 10 1 0 0.894873 0.013440 3.470000 11 1 0 -1.001355 -0.356821 1.907699 12 7 0 -0.669250 -1.104121 -0.689230 13 8 0 -0.288494 -1.371733 -1.791673 14 8 0 -1.656686 -1.479104 -0.126808 15 1 0 -0.246994 0.866195 -0.214005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471296 0.000000 3 C 2.451555 1.350755 0.000000 4 C 2.791979 2.389001 1.420267 0.000000 5 C 2.451580 2.842494 2.491602 1.420195 0.000000 6 C 1.471280 2.510479 2.842481 2.388984 1.350814 7 H 2.193267 3.479216 3.923004 3.389774 2.130582 8 H 3.445816 3.920903 3.456420 2.166685 1.080461 9 Br 4.619378 4.059050 2.801637 1.827702 2.801582 10 H 3.445842 2.124274 1.080463 2.166674 3.456355 11 H 2.193278 1.082565 2.130521 3.389796 3.923020 12 N 1.547592 2.516095 3.703080 4.159125 3.703189 13 O 2.329936 3.561509 4.610436 4.771708 3.985116 14 O 2.329942 2.696180 3.985493 4.772250 4.610961 15 H 1.109621 2.065397 3.031951 3.391920 3.031949 6 7 8 9 10 6 C 0.000000 7 H 1.082567 0.000000 8 H 2.124258 2.484627 0.000000 9 Br 4.059052 4.931441 2.905713 0.000000 10 H 3.920878 5.001373 4.326218 2.905651 0.000000 11 H 3.479212 4.354938 5.001402 4.931442 2.484665 12 N 2.516147 2.722724 4.582092 5.963984 4.581989 13 O 2.695922 2.414075 4.655225 6.531386 5.568147 14 O 3.561779 3.901902 5.568712 6.532022 4.655660 15 H 2.065406 2.562547 3.949943 5.155938 3.950056 11 12 13 14 15 11 H 0.000000 12 N 2.722644 0.000000 13 O 3.901739 1.196650 0.000000 14 O 2.414166 1.196646 2.157604 0.000000 15 H 2.562510 2.070334 2.738444 2.737748 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 -1.780508 -0.000033 0.516998 2 6 0 -1.041804 -1.255260 0.308592 3 6 0 0.301086 -1.245831 0.163343 4 6 0 0.980031 -0.000008 0.099185 5 6 0 0.301208 1.245771 0.163898 6 6 0 -1.041755 1.255218 0.309028 7 1 0 -1.608617 2.177459 0.318506 8 1 0 0.862435 2.163120 0.059535 9 35 0 2.793066 -0.000023 -0.131902 10 1 0 0.862339 -2.163098 0.058378 11 1 0 -1.608704 -2.177479 0.317792 12 7 0 -3.170838 0.000050 -0.162725 13 8 0 -3.644088 1.078898 -0.372711 14 8 0 -3.644817 -1.078706 -0.371511 15 1 0 -2.067223 -0.000230 1.588936 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4519136 0.3944376 0.3616506 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 724.6262705772 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= 4.37D-05 NBF= 383 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-5066/567399/Gau-8832.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) = -3010.63461550 A.U. after 1 cycles NFock= 1 Conv=0.23D-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 0.24711292D+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= 1.53D+02 9.90D+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= 2.04D+01 1.67D+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= 6.68D-01 1.58D-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= 1.13D-02 2.30D-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= 1.25D-04 1.82D-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= 8.68D-07 1.22D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 44 vectors produced by pass 6 Test12= 3.41D-14 2.08D-09 XBig12= 4.68D-09 1.02D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 18 vectors produced by pass 7 Test12= 3.41D-14 2.08D-09 XBig12= 2.18D-11 6.33D-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= 8.45D-14 3.01D-08. 2 vectors produced by pass 9 Test12= 3.41D-14 2.08D-09 XBig12= 1.03D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 103.84 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 -- -485.59118 -63.57868 -57.39906 -57.39723 -57.39634 Alpha occ. eigenvalues -- -19.83870 -19.83867 -15.17997 -10.86291 -10.81750 Alpha occ. eigenvalues -- -10.79731 -10.79728 -10.77172 -10.77172 -9.24312 Alpha occ. eigenvalues -- -7.06586 -7.05867 -7.05549 -3.10016 -3.09793 Alpha occ. eigenvalues -- -3.09498 -3.08836 -3.08812 -1.55587 -1.37448 Alpha occ. eigenvalues -- -1.21594 -1.14465 -1.08956 -1.06523 -0.95888 Alpha occ. eigenvalues -- -0.92208 -0.88775 -0.83592 -0.82591 -0.78328 Alpha occ. eigenvalues -- -0.77420 -0.75626 -0.75309 -0.72510 -0.70181 Alpha occ. eigenvalues -- -0.65834 -0.64214 -0.63079 -0.56663 -0.56476 Alpha occ. eigenvalues -- -0.55790 -0.54891 -0.54284 -0.53464 Alpha virt. eigenvalues -- -0.30661 -0.19035 -0.18009 -0.14204 -0.10767 Alpha virt. eigenvalues -- -0.08407 -0.05573 -0.05310 -0.02953 -0.00885 Alpha virt. eigenvalues -- -0.00393 0.01978 0.05124 0.06700 0.06975 Alpha virt. eigenvalues -- 0.08880 0.10395 0.11818 0.11917 0.12457 Alpha virt. eigenvalues -- 0.14609 0.15227 0.16259 0.16589 0.17058 Alpha virt. eigenvalues -- 0.18277 0.19243 0.20251 0.21724 0.22686 Alpha virt. eigenvalues -- 0.22931 0.23359 0.24439 0.25581 0.27662 Alpha virt. eigenvalues -- 0.28237 0.29380 0.30300 0.31339 0.32537 Alpha virt. eigenvalues -- 0.32757 0.34822 0.35967 0.36718 0.36881 Alpha virt. eigenvalues -- 0.38173 0.42174 0.42937 0.44656 0.45438 Alpha virt. eigenvalues -- 0.46328 0.46882 0.48361 0.49329 0.49468 Alpha virt. eigenvalues -- 0.52947 0.54958 0.55374 0.56467 0.56633 Alpha virt. eigenvalues -- 0.57922 0.59628 0.61751 0.62768 0.66263 Alpha virt. eigenvalues -- 0.66899 0.67009 0.70236 0.71913 0.72259 Alpha virt. eigenvalues -- 0.72711 0.75094 0.77586 0.78279 0.78636 Alpha virt. eigenvalues -- 0.82183 0.82611 0.86255 0.88312 0.88833 Alpha virt. eigenvalues -- 0.89111 0.90578 0.92531 0.95118 0.98081 Alpha virt. eigenvalues -- 1.00481 1.00850 1.02837 1.03049 1.04723 Alpha virt. eigenvalues -- 1.04861 1.07477 1.08191 1.12404 1.14742 Alpha virt. eigenvalues -- 1.14835 1.15183 1.17601 1.18446 1.19845 Alpha virt. eigenvalues -- 1.25781 1.25854 1.28451 1.29664 1.32060 Alpha virt. eigenvalues -- 1.32085 1.33728 1.36371 1.37130 1.37459 Alpha virt. eigenvalues -- 1.37773 1.38716 1.39456 1.40470 1.45782 Alpha virt. eigenvalues -- 1.48822 1.49050 1.51193 1.51476 1.52250 Alpha virt. eigenvalues -- 1.56333 1.57217 1.60364 1.60505 1.62412 Alpha virt. eigenvalues -- 1.63661 1.66207 1.67345 1.70774 1.73432 Alpha virt. eigenvalues -- 1.73564 1.74543 1.78862 1.81203 1.83565 Alpha virt. eigenvalues -- 1.87797 1.89273 1.91672 1.94827 1.96988 Alpha virt. eigenvalues -- 2.03163 2.03399 2.07567 2.08227 2.08953 Alpha virt. eigenvalues -- 2.10231 2.10282 2.12759 2.15594 2.16703 Alpha virt. eigenvalues -- 2.18663 2.22045 2.22697 2.26936 2.27431 Alpha virt. eigenvalues -- 2.27566 2.30897 2.36117 2.37321 2.39095 Alpha virt. eigenvalues -- 2.41102 2.43288 2.45219 2.46988 2.48728 Alpha virt. eigenvalues -- 2.52821 2.52956 2.54174 2.56332 2.58379 Alpha virt. eigenvalues -- 2.59272 2.60897 2.61549 2.62579 2.67659 Alpha virt. eigenvalues -- 2.68770 2.71536 2.73178 2.73288 2.76665 Alpha virt. eigenvalues -- 2.78234 2.78886 2.79375 2.81687 2.84112 Alpha virt. eigenvalues -- 2.85234 2.86660 2.87165 2.88902 2.89494 Alpha virt. eigenvalues -- 2.90681 2.91412 2.96148 2.96159 2.97210 Alpha virt. eigenvalues -- 2.97322 3.00050 3.00319 3.06816 3.07217 Alpha virt. eigenvalues -- 3.09354 3.10301 3.12264 3.13008 3.13918 Alpha virt. eigenvalues -- 3.16239 3.16476 3.18986 3.19760 3.25174 Alpha virt. eigenvalues -- 3.31296 3.32540 3.34067 3.36287 3.36961 Alpha virt. eigenvalues -- 3.37258 3.40935 3.43023 3.43885 3.43926 Alpha virt. eigenvalues -- 3.45482 3.50688 3.51198 3.53447 3.55895 Alpha virt. eigenvalues -- 3.58401 3.59949 3.62080 3.62541 3.63709 Alpha virt. eigenvalues -- 3.65606 3.67242 3.69945 3.71960 3.72743 Alpha virt. eigenvalues -- 3.74615 3.78569 3.83752 3.85473 3.85864 Alpha virt. eigenvalues -- 3.86151 3.86922 3.88442 3.90895 3.91959 Alpha virt. eigenvalues -- 3.93497 3.95283 3.97463 3.98302 4.01278 Alpha virt. eigenvalues -- 4.03780 4.04838 4.07621 4.09113 4.09167 Alpha virt. eigenvalues -- 4.13445 4.14338 4.15075 4.16063 4.22235 Alpha virt. eigenvalues -- 4.23107 4.24971 4.26205 4.33038 4.33985 Alpha virt. eigenvalues -- 4.36094 4.37974 4.43034 4.44060 4.46616 Alpha virt. eigenvalues -- 4.50424 4.51843 4.52340 4.53651 4.56156 Alpha virt. eigenvalues -- 4.56898 4.61504 4.66775 4.72349 4.74592 Alpha virt. eigenvalues -- 4.77699 4.78785 4.81207 4.86796 4.88452 Alpha virt. eigenvalues -- 4.91538 4.93401 4.95619 4.98902 5.00576 Alpha virt. eigenvalues -- 5.01521 5.02568 5.06698 5.07525 5.12985 Alpha virt. eigenvalues -- 5.14315 5.21983 5.26925 5.31869 5.38206 Alpha virt. eigenvalues -- 5.44213 5.44541 5.47367 5.52652 5.56772 Alpha virt. eigenvalues -- 5.60548 5.64484 5.87386 5.93727 6.06104 Alpha virt. eigenvalues -- 6.12277 6.18845 6.21368 6.24150 6.24763 Alpha virt. eigenvalues -- 6.36087 6.40954 6.47839 6.66703 6.71553 Alpha virt. eigenvalues -- 6.76559 6.90860 6.93331 7.07836 7.42234 Alpha virt. eigenvalues -- 8.45603 9.16165 11.48004 11.57224 12.22450 Alpha virt. eigenvalues -- 12.90026 13.27740 13.95984 14.71880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244225 0.267228 -0.042210 -0.026811 -0.042140 0.267328 2 C 0.267228 5.130305 0.439601 -0.034081 0.023042 -0.138738 3 C -0.042210 0.439601 5.059647 0.358865 -0.098161 0.023010 4 C -0.026811 -0.034081 0.358865 4.990437 0.358820 -0.034032 5 C -0.042140 0.023042 -0.098161 0.358820 5.059726 0.439447 6 C 0.267328 -0.138738 0.023010 -0.034032 0.439447 5.130325 7 H -0.014402 0.005507 -0.001414 0.003715 -0.029710 0.395575 8 H 0.005156 -0.000960 0.004365 -0.040528 0.422189 -0.030831 9 Br -0.000706 0.006163 -0.077842 0.423301 -0.077847 0.006162 10 H 0.005157 -0.030835 0.422194 -0.040532 0.004365 -0.000960 11 H -0.014404 0.395594 -0.029723 0.003717 -0.001414 0.005503 12 N 0.276720 -0.034472 0.003483 -0.000809 0.003488 -0.034566 13 O -0.089961 0.006209 -0.000127 0.000115 0.002280 0.018484 14 O -0.089900 0.018425 0.002290 0.000114 -0.000127 0.006230 15 H 0.344963 -0.010474 -0.006802 0.001384 -0.006806 -0.010416 7 8 9 10 11 12 1 C -0.014402 0.005156 -0.000706 0.005157 -0.014404 0.276720 2 C 0.005507 -0.000960 0.006163 -0.030835 0.395594 -0.034472 3 C -0.001414 0.004365 -0.077842 0.422194 -0.029723 0.003483 4 C 0.003715 -0.040528 0.423301 -0.040532 0.003717 -0.000809 5 C -0.029710 0.422189 -0.077847 0.004365 -0.001414 0.003488 6 C 0.395575 -0.030831 0.006162 -0.000960 0.005503 -0.034566 7 H 0.430720 -0.004738 -0.000080 0.000015 -0.000072 -0.005642 8 H -0.004738 0.457753 -0.002630 -0.000004 0.000015 -0.000056 9 Br -0.000080 -0.002630 34.505458 -0.002627 -0.000080 0.000016 10 H 0.000015 -0.000004 -0.002627 0.457760 -0.004739 -0.000056 11 H -0.000072 0.000015 -0.000080 -0.004739 0.430702 -0.005647 12 N -0.005642 -0.000056 0.000016 -0.000056 -0.005647 5.445673 13 O 0.008644 -0.000016 0.000000 0.000004 0.000447 0.489931 14 O 0.000446 0.000004 0.000000 -0.000016 0.008649 0.489922 15 H -0.000995 -0.000214 0.000150 -0.000214 -0.000993 -0.013170 13 14 15 1 C -0.089961 -0.089900 0.344963 2 C 0.006209 0.018425 -0.010474 3 C -0.000127 0.002290 -0.006802 4 C 0.000115 0.000114 0.001384 5 C 0.002280 -0.000127 -0.006806 6 C 0.018484 0.006230 -0.010416 7 H 0.008644 0.000446 -0.000995 8 H -0.000016 0.000004 -0.000214 9 Br 0.000000 0.000000 0.000150 10 H 0.000004 -0.000016 -0.000214 11 H 0.000447 0.008649 -0.000993 12 N 0.489931 0.489922 -0.013170 13 O 7.879106 -0.104087 -0.003740 14 O -0.104087 7.879064 -0.003743 15 H -0.003740 -0.003743 0.454853 Mulliken charges: 1 1 C -0.090242 2 C -0.042514 3 C -0.057175 4 C 0.036327 5 C -0.057151 6 C -0.042521 7 H 0.212431 8 H 0.190497 9 Br 0.220565 10 H 0.190489 11 H 0.212446 12 N 0.385186 13 O -0.207288 14 O -0.207269 15 H 0.256219 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.165977 2 C 0.169932 3 C 0.133314 4 C 0.036327 5 C 0.133346 6 C 0.169910 9 Br 0.220565 12 N 0.385186 13 O -0.207288 14 O -0.207269 APT charges: 1 1 C -0.280414 2 C 0.266259 3 C -0.466326 4 C 1.039695 5 C -0.466394 6 C 0.266306 7 H 0.149080 8 H 0.119558 9 Br -0.180094 10 H 0.119546 11 H 0.149073 12 N 1.473996 13 O -0.680908 14 O -0.680966 15 H 0.171589 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.108825 2 C 0.415332 3 C -0.346779 4 C 1.039695 5 C -0.346836 6 C 0.415386 9 Br -0.180094 12 N 1.473996 13 O -0.680908 14 O -0.680966 Electronic spatial extent (au): = 2593.9766 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6855 Y= 0.0001 Z= 2.2800 Tot= 2.8354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0868 YY= -55.9187 ZZ= -64.5341 XY= -0.0005 XZ= -6.7439 YZ= 0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7597 YY= 2.9278 ZZ= -5.6875 XY= -0.0005 XZ= -6.7439 YZ= 0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 128.5305 YYY= 0.0011 ZZZ= -3.8478 XYY= 21.7091 XXY= 0.0056 XXZ= 12.0023 XZZ= 13.2368 YZZ= -0.0007 YYZ= 0.8126 XYZ= -0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2245.2584 YYYY= -324.0801 ZZZZ= -95.9392 XXXY= -0.0364 XXXZ= -69.2368 YYYX= 0.0009 YYYZ= 0.0188 ZZZX= -12.1390 ZZZY= -0.0054 XXYY= -453.1911 XXZZ= -376.5856 YYZZ= -86.8870 XXYZ= 0.0266 YYXZ= -8.1343 ZZXY= 0.0032 N-N= 7.246262705772D+02 E-N=-8.601839110392D+03 KE= 3.005250601715D+03 Exact polarizability: 165.260 0.003 94.289 -4.953 0.000 51.966 Approx polarizability: 206.742 0.006 139.010 -9.525 -0.008 76.512 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 --- -15.9055 -0.0160 -0.0156 -0.0133 9.0095 9.1485 Low frequencies --- 38.2554 57.1399 182.9805 Diagonal vibrational polarizability: 31.2480446 13.5939611 55.0475797 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 -- 38.1937 57.0705 182.9669 Red. masses -- 9.0915 9.2473 8.3419 Frc consts -- 0.0078 0.0177 0.1645 IR Inten -- 0.0763 6.5266 7.5142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.03 0.00 0.19 0.00 -0.19 0.00 2 6 0.00 -0.03 -0.17 -0.01 0.00 0.28 0.00 -0.21 0.08 3 6 0.00 -0.01 -0.18 -0.01 0.00 0.27 0.03 -0.21 0.18 4 6 0.00 -0.01 0.00 -0.02 0.00 0.17 0.00 -0.18 0.00 5 6 0.00 -0.01 0.18 -0.01 0.00 0.26 -0.03 -0.21 -0.18 6 6 0.00 -0.03 0.17 -0.01 0.00 0.28 0.00 -0.21 -0.08 7 1 0.01 -0.02 0.29 0.00 0.01 0.30 -0.02 -0.23 -0.14 8 1 0.01 0.00 0.33 -0.01 0.00 0.28 -0.06 -0.21 -0.33 9 35 0.00 0.02 0.00 -0.06 0.00 -0.12 0.00 0.11 0.00 10 1 -0.01 0.00 -0.33 -0.01 0.00 0.28 0.06 -0.21 0.33 11 1 -0.01 -0.02 -0.29 0.00 -0.01 0.31 0.02 -0.23 0.14 12 7 0.00 -0.01 0.00 0.10 0.00 -0.12 0.00 0.06 0.00 13 8 0.21 0.00 -0.42 0.16 0.00 -0.23 0.23 0.18 0.06 14 8 -0.21 0.00 0.42 0.16 0.00 -0.24 -0.24 0.18 -0.06 15 1 0.00 -0.21 0.00 -0.26 0.00 0.13 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 186.5630 273.9558 296.8152 Red. masses -- 6.6184 9.5640 4.8401 Frc consts -- 0.1357 0.4229 0.2512 IR Inten -- 0.4368 5.5433 0.0120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.26 -0.19 0.00 0.22 0.00 -0.13 0.00 2 6 0.01 0.01 -0.11 -0.08 0.05 0.21 0.13 -0.03 -0.07 3 6 0.06 0.01 0.28 -0.08 0.05 -0.08 0.14 0.19 0.10 4 6 0.08 0.00 0.27 0.05 0.00 -0.15 0.00 0.25 0.00 5 6 0.06 -0.01 0.28 -0.08 -0.05 -0.08 -0.14 0.19 -0.10 6 6 0.01 -0.01 -0.11 -0.08 -0.05 0.21 -0.13 -0.03 0.07 7 1 0.01 0.00 -0.26 0.01 0.00 0.37 -0.27 -0.12 0.15 8 1 0.07 0.00 0.43 -0.17 0.00 -0.13 -0.29 0.28 -0.20 9 35 0.07 0.00 -0.06 0.21 0.00 -0.01 0.00 -0.07 0.00 10 1 0.07 0.00 0.43 -0.17 0.00 -0.13 0.29 0.28 0.20 11 1 0.01 0.01 -0.26 0.01 0.00 0.37 0.27 -0.12 -0.15 12 7 -0.13 0.00 -0.07 -0.24 0.00 -0.03 0.00 -0.05 0.00 13 8 -0.18 0.00 0.03 -0.21 -0.01 -0.11 0.13 0.02 0.04 14 8 -0.18 0.00 0.04 -0.21 0.01 -0.11 -0.13 0.02 -0.04 15 1 0.04 0.00 -0.23 -0.39 0.00 0.15 0.00 -0.26 0.00 7 8 9 A A A Frequencies -- 359.4438 445.3097 501.3677 Red. masses -- 3.0588 4.2127 6.3374 Frc consts -- 0.2328 0.4922 0.9386 IR Inten -- 0.1885 3.1900 1.2235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.11 0.00 0.13 0.00 0.13 0.00 2 6 0.04 -0.03 0.19 -0.16 0.03 -0.13 -0.10 0.19 -0.02 3 6 -0.01 0.04 -0.19 -0.14 0.02 0.01 -0.10 0.01 0.05 4 6 0.00 0.06 0.00 -0.03 0.00 0.21 0.00 -0.06 0.00 5 6 0.01 0.04 0.19 -0.14 -0.02 0.01 0.10 0.01 -0.05 6 6 -0.04 -0.03 -0.19 -0.16 -0.03 -0.13 0.10 0.19 0.02 7 1 -0.11 -0.08 -0.50 -0.21 -0.06 -0.47 0.26 0.29 0.27 8 1 -0.01 0.07 0.33 -0.21 0.00 -0.21 0.23 -0.06 0.00 9 35 0.00 -0.01 0.00 0.06 0.00 -0.02 0.00 0.01 0.00 10 1 0.01 0.07 -0.33 -0.21 0.00 -0.21 -0.23 -0.06 -0.01 11 1 0.11 -0.08 0.50 -0.21 0.06 -0.47 -0.26 0.29 -0.28 12 7 0.00 -0.04 0.00 0.05 0.00 0.12 0.00 -0.24 0.00 13 8 0.09 0.01 0.04 0.12 0.01 -0.01 0.27 -0.12 0.12 14 8 -0.09 0.01 -0.04 0.12 -0.01 -0.01 -0.27 -0.12 -0.12 15 1 0.00 0.22 0.00 0.04 0.00 0.17 0.00 0.20 0.00 10 11 12 A A A Frequencies -- 518.2342 594.1315 653.6837 Red. masses -- 4.1784 7.0394 3.9842 Frc consts -- 0.6612 1.4640 1.0030 IR Inten -- 13.3124 6.6142 28.4080 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.25 0.00 0.14 0.00 0.02 0.00 0.05 2 6 0.13 0.04 -0.03 0.28 0.22 0.01 0.00 -0.01 -0.09 3 6 0.12 0.01 -0.07 0.29 -0.20 -0.05 0.03 0.00 0.09 4 6 0.12 0.00 0.23 0.00 -0.15 0.00 -0.02 0.00 -0.22 5 6 0.12 -0.01 -0.07 -0.29 -0.20 0.05 0.03 0.00 0.09 6 6 0.12 -0.04 -0.03 -0.28 0.22 -0.01 0.00 0.01 -0.09 7 1 0.12 -0.03 -0.36 -0.14 0.30 -0.04 0.02 0.02 0.03 8 1 0.08 -0.03 -0.44 -0.16 -0.28 0.09 0.08 0.01 0.40 9 35 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.08 0.03 -0.44 0.16 -0.28 -0.09 0.08 -0.01 0.40 11 1 0.12 0.03 -0.36 0.14 0.30 0.04 0.02 -0.02 0.03 12 7 -0.10 0.00 0.06 0.00 0.00 0.00 -0.12 0.00 0.32 13 8 -0.10 -0.03 -0.08 0.02 0.02 0.01 0.01 -0.02 -0.13 14 8 -0.10 0.03 -0.08 -0.02 0.02 -0.01 0.01 0.02 -0.13 15 1 0.01 0.00 0.22 0.00 -0.06 0.00 0.61 0.00 0.22 13 14 15 A A A Frequencies -- 703.1913 784.8583 802.3185 Red. masses -- 6.7149 3.6822 1.2241 Frc consts -- 1.9563 1.3364 0.4642 IR Inten -- 1.3099 22.7961 1.1920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.00 -0.01 -0.02 0.00 -0.22 0.00 -0.01 0.00 2 6 0.04 0.30 -0.04 0.00 0.00 0.06 0.01 -0.03 0.07 3 6 0.04 0.26 0.04 -0.02 0.05 -0.14 0.02 0.00 0.05 4 6 0.22 0.00 -0.14 0.05 0.00 0.26 0.00 0.01 0.00 5 6 0.04 -0.26 0.04 -0.02 -0.05 -0.14 -0.02 0.00 -0.05 6 6 0.04 -0.30 -0.04 0.00 0.00 0.06 -0.01 -0.03 -0.07 7 1 0.32 -0.15 -0.08 0.11 0.06 0.55 0.05 0.00 0.48 8 1 -0.19 -0.12 0.16 -0.01 -0.04 0.07 0.02 0.03 0.45 9 35 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.19 0.12 0.16 0.00 0.04 0.07 -0.02 0.03 -0.45 11 1 0.32 0.15 -0.08 0.11 -0.06 0.55 -0.05 0.00 -0.48 12 7 -0.03 0.00 -0.04 -0.12 0.00 0.16 0.00 0.01 0.00 13 8 0.08 0.07 0.05 0.05 0.05 -0.04 -0.01 0.01 0.00 14 8 0.08 -0.07 0.05 0.05 -0.05 -0.04 0.01 0.01 0.00 15 1 -0.31 0.00 -0.02 0.33 0.00 -0.11 0.00 0.34 0.00 16 17 18 A A A Frequencies -- 861.5995 893.6653 949.5387 Red. masses -- 6.4874 1.7163 3.1754 Frc consts -- 2.8375 0.8076 1.6869 IR Inten -- 94.8662 57.2126 134.7722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.03 -0.06 0.00 0.15 0.26 0.00 0.05 2 6 0.03 -0.13 0.00 0.00 -0.03 -0.09 0.00 0.18 0.00 3 6 0.08 -0.13 0.04 0.01 -0.03 -0.07 -0.03 -0.08 -0.02 4 6 -0.06 0.00 -0.06 0.01 0.00 0.06 -0.07 0.00 0.02 5 6 0.08 0.13 0.04 0.01 0.03 -0.07 -0.03 0.08 -0.02 6 6 0.03 0.13 0.00 0.00 0.03 -0.09 0.00 -0.18 0.00 7 1 0.10 0.17 -0.25 0.11 0.09 0.23 -0.34 -0.40 0.06 8 1 0.18 0.05 -0.25 0.12 0.03 0.60 -0.13 0.16 0.22 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.18 -0.05 -0.25 0.12 -0.03 0.60 -0.13 -0.16 0.22 11 1 0.10 -0.17 -0.25 0.11 -0.09 0.23 -0.34 0.40 0.06 12 7 -0.33 0.00 -0.04 0.02 0.00 -0.06 -0.11 0.00 -0.08 13 8 0.12 0.28 0.03 0.00 0.01 0.02 0.01 0.08 0.01 14 8 0.12 -0.28 0.03 0.00 -0.01 0.02 0.01 -0.08 0.01 15 1 -0.43 0.00 -0.06 -0.19 0.00 0.09 0.26 0.00 0.05 19 20 21 A A A Frequencies -- 1009.5827 1010.4028 1055.2679 Red. masses -- 1.1946 4.6461 1.3741 Frc consts -- 0.7174 2.7946 0.9016 IR Inten -- 3.4652 37.7023 14.6476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.28 0.00 0.10 -0.02 0.00 0.04 2 6 0.00 -0.03 0.03 -0.04 -0.14 -0.03 -0.01 0.02 -0.09 3 6 0.01 -0.01 -0.08 -0.07 0.27 0.03 0.00 -0.03 0.07 4 6 0.00 0.02 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 0.08 -0.07 -0.27 0.03 0.00 0.03 0.07 6 6 0.00 -0.03 -0.03 -0.04 0.13 -0.03 -0.01 -0.02 -0.09 7 1 0.05 0.00 0.29 0.08 0.22 0.04 0.12 0.04 0.54 8 1 -0.15 0.01 -0.49 0.13 -0.43 -0.04 -0.11 0.05 -0.38 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.15 0.01 0.49 0.14 0.43 -0.03 -0.11 -0.05 -0.38 11 1 -0.05 0.00 -0.29 0.08 -0.22 0.04 0.12 -0.04 0.54 12 7 0.00 0.00 0.00 -0.07 0.00 -0.12 0.01 0.00 -0.03 13 8 0.00 0.00 0.00 -0.01 0.08 0.01 0.00 0.01 0.01 14 8 0.00 0.00 0.00 -0.01 -0.08 0.01 0.00 -0.01 0.01 15 1 0.00 0.54 0.00 0.38 0.00 0.13 0.16 0.00 0.08 22 23 24 A A A Frequencies -- 1093.9687 1105.5627 1144.1102 Red. masses -- 1.4242 4.0414 1.2416 Frc consts -- 1.0042 2.9104 0.9576 IR Inten -- 8.9240 212.2726 5.4933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.07 0.00 0.01 0.00 0.06 0.00 2 6 -0.01 -0.04 -0.11 -0.08 -0.10 0.01 -0.04 -0.05 0.01 3 6 0.02 -0.03 0.04 -0.03 -0.05 0.00 0.04 -0.03 0.00 4 6 0.00 0.03 0.00 0.46 0.00 -0.05 0.00 0.07 0.00 5 6 -0.02 -0.03 -0.04 -0.03 0.05 0.00 -0.04 -0.03 0.00 6 6 0.01 -0.04 0.11 -0.08 0.10 0.01 0.04 -0.05 -0.01 7 1 -0.09 -0.10 -0.32 -0.25 0.02 -0.01 0.49 0.23 -0.09 8 1 -0.09 0.04 0.18 -0.44 0.32 0.06 -0.36 0.16 0.07 9 35 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.04 -0.18 -0.44 -0.32 0.06 0.36 0.16 -0.07 11 1 0.09 -0.10 0.32 -0.25 -0.02 -0.02 -0.49 0.23 0.09 12 7 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 14 8 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 15 1 0.00 0.80 0.00 0.13 0.00 0.02 0.00 -0.23 0.00 25 26 27 A A A Frequencies -- 1157.5569 1224.4229 1313.8820 Red. masses -- 1.3869 1.1770 1.5013 Frc consts -- 1.0949 1.0397 1.5269 IR Inten -- 39.5949 5.6909 16.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.01 0.05 0.00 0.00 0.00 0.16 0.00 2 6 -0.01 0.00 -0.04 0.04 0.01 0.01 -0.04 -0.01 0.02 3 6 -0.01 0.02 0.02 -0.05 -0.01 0.00 -0.01 0.01 0.00 4 6 0.01 0.00 0.00 -0.05 0.00 0.01 0.00 -0.12 0.00 5 6 -0.01 -0.02 0.02 -0.05 0.01 0.00 0.01 0.01 0.00 6 6 -0.01 0.00 -0.04 0.04 -0.01 0.01 0.04 -0.01 -0.02 7 1 -0.03 -0.02 0.13 0.45 0.24 -0.14 -0.36 -0.26 0.11 8 1 -0.02 -0.02 -0.03 -0.39 0.22 0.07 -0.40 0.27 0.04 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.02 -0.03 -0.39 -0.22 0.07 0.40 0.27 -0.04 11 1 -0.03 0.02 0.13 0.45 -0.24 -0.14 0.36 -0.26 -0.11 12 7 -0.05 0.00 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.02 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 14 8 0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 -0.91 0.00 -0.30 0.00 0.00 -0.02 0.00 -0.26 0.00 28 29 30 A A A Frequencies -- 1380.0606 1431.7556 1465.9196 Red. masses -- 2.8555 4.2194 4.1828 Frc consts -- 3.2043 5.0961 5.2958 IR Inten -- 3.0170 139.2222 61.7406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.03 0.00 0.00 0.00 -0.15 0.00 2 6 0.02 -0.10 0.01 0.09 -0.05 -0.02 0.00 0.14 0.01 3 6 0.00 -0.07 -0.01 0.03 0.08 0.00 -0.17 -0.22 0.01 4 6 0.00 0.23 0.00 -0.09 0.00 0.01 0.00 0.28 0.00 5 6 0.00 -0.07 0.01 0.03 -0.08 0.00 0.16 -0.21 -0.01 6 6 -0.02 -0.10 -0.01 0.09 0.05 -0.02 0.00 0.13 -0.01 7 1 -0.15 -0.19 0.12 -0.32 -0.20 0.10 -0.33 -0.04 0.06 8 1 0.40 -0.33 -0.06 -0.39 0.17 0.04 -0.44 0.15 0.04 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.40 -0.33 0.06 -0.39 -0.17 0.04 0.47 0.16 -0.05 11 1 0.15 -0.19 -0.12 -0.32 0.20 0.10 0.36 -0.05 -0.06 12 7 0.00 0.00 0.00 0.26 0.00 0.13 0.00 -0.03 0.00 13 8 0.02 -0.01 0.01 -0.11 0.20 -0.05 -0.02 0.02 -0.01 14 8 -0.02 -0.01 -0.01 -0.11 -0.20 -0.05 0.01 0.02 0.01 15 1 0.00 -0.38 0.00 -0.29 0.00 -0.07 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 1467.8495 1568.2092 1670.5373 Red. masses -- 2.2515 6.5896 6.1243 Frc consts -- 2.8581 9.5481 10.0698 IR Inten -- 300.9516 66.5381 327.0402 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.02 0.00 0.13 0.00 0.09 0.00 0.00 2 6 -0.06 0.08 0.01 0.36 -0.10 -0.05 -0.32 0.05 0.04 3 6 -0.07 -0.08 0.01 -0.30 0.04 0.03 0.33 0.04 -0.04 4 6 0.09 0.00 -0.01 0.00 -0.12 0.00 -0.11 0.00 0.01 5 6 -0.08 0.09 0.01 0.30 0.04 -0.03 0.33 -0.04 -0.04 6 6 -0.06 -0.08 0.02 -0.36 -0.10 0.05 -0.32 -0.05 0.04 7 1 0.37 0.17 -0.07 0.23 0.30 -0.02 0.20 0.31 -0.05 8 1 0.47 -0.25 -0.05 -0.06 0.31 -0.02 -0.17 0.31 0.01 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.46 0.24 -0.05 0.06 0.31 0.02 -0.17 -0.31 0.01 11 1 0.36 -0.17 -0.07 -0.23 0.30 0.02 0.20 -0.31 -0.05 12 7 0.12 0.00 0.06 0.00 -0.01 0.00 0.05 0.00 0.01 13 8 -0.05 0.09 -0.02 0.00 0.01 0.00 -0.02 0.03 -0.01 14 8 -0.05 -0.09 -0.03 0.00 0.01 0.00 -0.02 -0.03 -0.01 15 1 -0.08 0.00 -0.05 0.00 0.02 0.00 -0.05 0.00 0.00 34 35 36 A A A Frequencies -- 1769.6712 2947.2197 3212.7914 Red. masses -- 14.2418 1.0756 1.0908 Frc consts -- 26.2785 5.5045 6.6336 IR Inten -- 358.8056 91.1955 1.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.02 0.00 0.08 0.00 0.00 0.00 2 6 0.03 0.02 0.01 0.00 0.00 0.00 0.01 0.03 0.00 3 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.03 -0.05 -0.01 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 6 6 -0.03 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 7 1 -0.09 0.01 0.02 -0.01 0.01 0.00 0.16 -0.26 0.00 8 1 -0.04 0.02 0.01 0.00 0.00 0.00 0.30 0.50 -0.06 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.02 -0.01 0.00 0.00 0.00 -0.34 0.57 0.06 11 1 0.09 0.01 -0.02 -0.01 -0.01 0.00 -0.18 -0.30 0.00 12 7 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.15 -0.34 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.15 -0.34 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.06 0.00 0.27 0.00 -0.96 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3213.3870 3226.1334 3227.9964 Red. masses -- 1.0924 1.0971 1.0994 Frc consts -- 6.6459 6.7279 6.7494 IR Inten -- 24.7822 51.1279 9.0324 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 -0.01 -0.02 0.00 -0.03 -0.05 0.00 0.03 0.05 0.00 3 6 -0.03 0.04 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.05 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 6 6 -0.01 0.03 0.00 0.03 -0.05 0.00 0.03 -0.05 0.00 7 1 0.18 -0.31 0.00 -0.33 0.53 0.01 -0.32 0.53 0.01 8 1 0.34 0.56 -0.06 0.17 0.27 -0.03 0.17 0.28 -0.03 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 -0.49 -0.06 -0.17 0.27 0.03 0.17 -0.28 -0.03 11 1 0.16 0.27 0.00 0.33 0.53 -0.01 -0.32 -0.53 0.01 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 0.00 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 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 522.823404575.479664990.28899 X 1.00000 0.00000 -0.00109 Y 0.00000 1.00000 0.00003 Z 0.00109 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16567 0.01893 0.01736 Rotational constants (GHZ): 3.45191 0.39444 0.36165 Zero-point vibrational energy 273940.0 (Joules/Mol) 65.47324 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.95 82.11 263.25 268.42 394.16 (Kelvin) 427.05 517.16 640.70 721.36 745.62 854.82 940.50 1011.73 1129.23 1154.36 1239.65 1285.78 1366.17 1452.56 1453.74 1518.29 1573.98 1590.66 1646.12 1665.46 1761.67 1890.38 1985.60 2059.97 2109.13 2111.91 2256.30 2403.53 2546.16 4240.39 4622.48 4623.34 4641.68 4644.36 Zero-point correction= 0.104338 (Hartree/Particle) Thermal correction to Energy= 0.112933 Thermal correction to Enthalpy= 0.113877 Thermal correction to Gibbs Free Energy= 0.068290 Sum of electronic and zero-point Energies= -3010.530277 Sum of electronic and thermal Energies= -3010.521683 Sum of electronic and thermal Enthalpies= -3010.520739 Sum of electronic and thermal Free Energies= -3010.566325 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.866 30.962 95.945 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.813 Rotational 0.889 2.981 30.857 Vibrational 69.089 25.000 23.274 Vibration 1 0.594 1.982 5.351 Vibration 2 0.596 1.975 4.556 Vibration 3 0.630 1.863 2.298 Vibration 4 0.632 1.858 2.262 Vibration 5 0.676 1.721 1.571 Vibration 6 0.690 1.680 1.435 Vibration 7 0.734 1.556 1.125 Vibration 8 0.805 1.371 0.810 Vibration 9 0.857 1.247 0.655 Vibration 10 0.873 1.210 0.614 Vibration 11 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.387847D-31 -31.411339 -72.327282 Total V=0 0.380907D+17 16.580818 38.178745 Vib (Bot) 0.277993D-45 -45.555967 -104.896490 Vib (Bot) 1 0.541795D+01 0.733835 1.689718 Vib (Bot) 2 0.361958D+01 0.558659 1.286359 Vib (Bot) 3 0.109661D+01 0.040053 0.092225 Vib (Bot) 4 0.107411D+01 0.031047 0.071489 Vib (Bot) 5 0.704017D+00 -0.152417 -0.350953 Vib (Bot) 6 0.641868D+00 -0.192554 -0.443372 Vib (Bot) 7 0.510117D+00 -0.292330 -0.673115 Vib (Bot) 8 0.386559D+00 -0.412785 -0.950472 Vib (Bot) 9 0.327411D+00 -0.484906 -1.116538 Vib (Bot) 10 0.311973D+00 -0.505883 -1.164839 Vib (Bot) 11 0.252840D+00 -0.597154 -1.374998 Vib (V=0) 0.273018D+03 2.436191 5.609537 Vib (V=0) 1 0.594097D+01 0.773858 1.781873 Vib (V=0) 2 0.415395D+01 0.618462 1.424061 Vib (V=0) 3 0.170522D+01 0.231781 0.533695 Vib (V=0) 4 0.168478D+01 0.226543 0.521635 Vib (V=0) 5 0.136350D+01 0.134657 0.310058 Vib (V=0) 6 0.131363D+01 0.118473 0.272795 Vib (V=0) 7 0.121430D+01 0.084325 0.194165 Vib (V=0) 8 0.113200D+01 0.053848 0.123988 Vib (V=0) 9 0.109766D+01 0.040468 0.093181 Vib (V=0) 10 0.108934D+01 0.037165 0.085576 Vib (V=0) 11 0.106029D+01 0.025426 0.058545 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112803D+09 8.052322 18.541157 Rotational 0.123682D+07 6.092305 14.028051 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029868 -0.000000162 0.000037977 2 6 -0.000040468 -0.000002915 -0.000022639 3 6 0.000080488 0.000002595 0.000001025 4 6 -0.000035533 -0.000004764 0.000008874 5 6 -0.000018673 -0.000005098 -0.000004270 6 6 0.000000831 0.000009956 -0.000005340 7 1 0.000003769 -0.000001527 0.000010250 8 1 -0.000001248 -0.000001455 -0.000001121 9 35 0.000004907 -0.000001634 0.000004925 10 1 -0.000013036 0.000005061 -0.000003590 11 1 0.000006758 -0.000003285 -0.000001630 12 7 0.000027145 0.000021741 0.000017569 13 8 -0.000027890 -0.000015115 -0.000015556 14 8 -0.000010761 -0.000008823 -0.000019239 15 1 -0.000006157 0.000005427 -0.000007234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080488 RMS 0.000019298 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042585 RMS 0.000010157 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 --- 0.00098 0.00513 0.01148 0.01248 0.01984 Eigenvalues --- 0.02132 0.02192 0.02389 0.03140 0.04040 Eigenvalues --- 0.04750 0.04902 0.08248 0.10897 0.11097 Eigenvalues --- 0.11646 0.12393 0.15838 0.16480 0.17689 Eigenvalues --- 0.18984 0.19413 0.21786 0.27213 0.28693 Eigenvalues --- 0.30009 0.31195 0.32817 0.36343 0.36397 Eigenvalues --- 0.36497 0.36606 0.37109 0.39902 0.40741 Eigenvalues --- 0.49031 0.58083 0.69771 0.90335 Angle between quadratic step and forces= 77.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030003 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78035 -0.00001 0.00000 -0.00008 -0.00008 2.78027 R2 2.78032 -0.00001 0.00000 -0.00005 -0.00005 2.78027 R3 2.92453 0.00002 0.00000 0.00003 0.00003 2.92456 R4 2.09688 0.00001 0.00000 0.00005 0.00005 2.09693 R5 2.55256 0.00003 0.00000 0.00009 0.00009 2.55265 R6 2.04575 -0.00001 0.00000 -0.00002 -0.00002 2.04573 R7 2.68392 -0.00004 0.00000 -0.00013 -0.00013 2.68378 R8 2.04178 0.00000 0.00000 0.00000 0.00000 2.04177 R9 2.68378 0.00000 0.00000 0.00000 0.00000 2.68378 R10 3.45386 0.00001 0.00000 0.00004 0.00004 3.45390 R11 2.55267 -0.00001 0.00000 -0.00002 -0.00002 2.55264 R12 2.04178 0.00000 0.00000 0.00000 0.00000 2.04177 R13 2.04576 -0.00001 0.00000 -0.00002 -0.00002 2.04573 R14 2.26134 0.00001 0.00000 0.00001 0.00001 2.26135 R15 2.26133 0.00000 0.00000 0.00001 0.00001 2.26135 A1 2.04401 0.00000 0.00000 0.00006 0.00006 2.04407 A2 1.97022 0.00000 0.00000 0.00010 0.00010 1.97032 A3 1.84047 0.00000 0.00000 -0.00003 -0.00003 1.84044 A4 1.97030 0.00000 0.00000 0.00003 0.00003 1.97033 A5 1.84050 0.00000 0.00000 -0.00006 -0.00006 1.84044 A6 1.76416 -0.00001 0.00000 -0.00014 -0.00014 1.76402 A7 2.10416 -0.00001 0.00000 -0.00007 -0.00007 2.10409 A8 2.05178 0.00000 0.00000 0.00005 0.00005 2.05184 A9 2.12642 0.00000 0.00000 0.00001 0.00001 2.12644 A10 2.07858 0.00000 0.00000 0.00002 0.00002 2.07860 A11 2.11876 -0.00001 0.00000 -0.00014 -0.00014 2.11862 A12 2.08515 0.00001 0.00000 0.00012 0.00012 2.08527 A13 2.13992 0.00000 0.00000 -0.00001 -0.00001 2.13991 A14 2.07135 0.00000 0.00000 0.00001 0.00001 2.07136 A15 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 A16 2.07857 0.00001 0.00000 0.00003 0.00003 2.07860 A17 2.08528 0.00000 0.00000 -0.00001 -0.00001 2.08527 A18 2.11865 -0.00001 0.00000 -0.00003 -0.00003 2.11862 A19 2.10414 0.00000 0.00000 -0.00005 -0.00005 2.10409 A20 2.05179 0.00001 0.00000 0.00005 0.00005 2.05184 A21 2.12643 0.00000 0.00000 0.00000 0.00000 2.12643 A22 2.01796 0.00003 0.00000 0.00006 0.00006 2.01802 A23 2.01798 0.00001 0.00000 0.00004 0.00004 2.01802 A24 2.24654 -0.00004 0.00000 -0.00011 -0.00011 2.24643 D1 0.19419 0.00000 0.00000 0.00016 0.00016 0.19435 D2 -2.99018 0.00000 0.00000 0.00015 0.00015 -2.99004 D3 2.52711 0.00001 0.00000 0.00037 0.00037 2.52748 D4 -0.65727 0.00001 0.00000 0.00035 0.00035 -0.65692 D5 -1.84571 0.00000 0.00000 0.00023 0.00023 -1.84548 D6 1.25310 0.00000 0.00000 0.00022 0.00022 1.25331 D7 -0.19430 0.00000 0.00000 -0.00006 -0.00006 -0.19436 D8 2.99014 0.00000 0.00000 -0.00011 -0.00011 2.99003 D9 -2.52718 0.00000 0.00000 -0.00030 -0.00030 -2.52748 D10 0.65726 0.00000 0.00000 -0.00035 -0.00035 0.65692 D11 1.84559 0.00000 0.00000 -0.00011 -0.00011 1.84548 D12 -1.25316 0.00000 0.00000 -0.00016 -0.00016 -1.25332 D13 -2.77232 -0.00001 0.00000 -0.00085 -0.00085 -2.77317 D14 0.40618 0.00000 0.00000 -0.00075 -0.00075 0.40543 D15 -0.40461 0.00000 0.00000 -0.00064 -0.00064 -0.40525 D16 2.77389 0.00000 0.00000 -0.00054 -0.00054 2.77335 D17 1.55316 0.00000 0.00000 -0.00078 -0.00078 1.55239 D18 -1.55152 0.00000 0.00000 -0.00068 -0.00068 -1.55220 D19 -0.09358 0.00000 0.00000 -0.00013 -0.00013 -0.09371 D20 3.08831 0.00000 0.00000 -0.00025 -0.00025 3.08806 D21 3.09266 0.00000 0.00000 -0.00012 -0.00012 3.09254 D22 -0.00864 0.00000 0.00000 -0.00023 -0.00023 -0.00887 D23 -0.01501 0.00000 0.00000 0.00001 0.00001 -0.01500 D24 -3.11996 0.00000 0.00000 0.00005 0.00005 -3.11991 D25 3.08708 0.00000 0.00000 0.00012 0.00012 3.08720 D26 -0.01787 0.00000 0.00000 0.00015 0.00015 -0.01772 D27 0.01490 0.00000 0.00000 0.00009 0.00009 0.01499 D28 -3.08727 0.00000 0.00000 0.00006 0.00006 -3.08721 D29 3.11985 0.00000 0.00000 0.00006 0.00006 3.11991 D30 0.01768 0.00000 0.00000 0.00003 0.00003 0.01771 D31 0.09380 0.00000 0.00000 -0.00007 -0.00007 0.09373 D32 -3.09251 0.00000 0.00000 -0.00002 -0.00002 -3.09253 D33 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08804 D34 0.00887 0.00000 0.00000 0.00002 0.00002 0.00888 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-1.951532D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4713 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4713 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5476 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3508 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0826 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4203 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0805 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4202 -DE/DX = 0.0 ! ! R10 R(4,9) 1.8277 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3508 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0805 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0826 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1967 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1966 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1134 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.8854 -DE/DX = 0.0 ! ! A3 A(2,1,15) 105.4512 -DE/DX = 0.0 ! ! A4 A(6,1,12) 112.89 -DE/DX = 0.0 ! ! A5 A(6,1,15) 105.4529 -DE/DX = 0.0 ! ! A6 A(12,1,15) 101.0791 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5593 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.5586 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.835 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.0936 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.3961 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4705 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6085 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.6794 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.6796 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0932 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.4776 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.3895 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.5585 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.5587 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.8356 -DE/DX = 0.0 ! ! A22 A(1,12,13) 115.6207 -DE/DX = 0.0 ! ! A23 A(1,12,14) 115.6215 -DE/DX = 0.0 ! ! A24 A(13,12,14) 128.7172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 11.1265 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -171.3249 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 144.7925 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -37.6588 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -105.7516 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 71.7971 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -11.1328 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 171.3224 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -144.7968 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 37.6583 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 105.7444 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -71.8005 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -158.842 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) 23.2725 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -23.1823 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 158.9322 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 88.9897 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -88.8958 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.3618 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 176.947 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.1963 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -0.495 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.8599 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.7605 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 176.8765 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -1.0241 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.8536 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -176.8873 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 178.7541 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 1.0132 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 5.3741 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -177.188 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -176.9298 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 0.5082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-45\Freq\RM062X\CC-pVTZ\C6H5Br1N1O2(1+)\ZDANOVSKAIA\ 25-May-2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/ CC-pVTZ Freq\\5. p-nitro bromobenzene arenium [C6H5O2NBr(+1)]\\1,1\C,0 .206615665,-0.0980378006,0.0954333229\C,0.0047125552,-0.1770944768,1.5 506643428\C,1.0372029672,0.0200770414,2.3989726781\C,2.343646398,0.191 0554001,1.8687550264\C,2.6162224679,0.1457649615,0.4756987045\C,1.5956 683505,-0.0505916383,-0.3872107266\H,1.7584936547,-0.1374182129,-1.453 9351991\H,3.6364274265,0.2318316843,0.1304867673\Br,3.7374092583,0.422 7966276,3.0281588849\H,0.8948733216,0.0134398649,3.4699997958\H,-1.001 3549209,-0.3568213862,1.907698832\N,-0.6692502453,-1.1041209814,-0.689 2302543\O,-0.2884936853,-1.3717328604,-1.791672896\O,-1.6566862629,-1. 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File lengths (MBytes): RWF= 210 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 18:17:09 2016.