Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567387/Gau-7910.inp" -scrdir="/scratch/webmo-5066/567387/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7911. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- 5. m-Br Nitrobenzene Opt+Vib ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 Br 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39167 B2 1.39446 B3 1.39528 B4 1.39389 B5 1.39036 B6 1.47388 B7 1.23418 B8 1.23405 B9 1.08264 B10 1.08497 B11 1.08413 B12 1.89309 B13 1.08257 A1 121.22522 A2 119.29821 A3 120.9251 A4 117.70755 A5 118.20942 A6 117.3165 A7 117.47789 A8 122.09054 A9 119.45103 A10 120.0693 A11 119.1866 A12 121.98652 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3917 estimate D2E/DX2 ! ! R2 R(1,6) 1.3904 estimate D2E/DX2 ! ! R3 R(1,14) 1.0826 estimate D2E/DX2 ! ! R4 R(2,3) 1.3945 estimate D2E/DX2 ! ! R5 R(2,13) 1.8931 estimate D2E/DX2 ! ! R6 R(3,4) 1.3953 estimate D2E/DX2 ! ! R7 R(3,12) 1.0841 estimate D2E/DX2 ! ! R8 R(4,5) 1.3939 estimate D2E/DX2 ! ! R9 R(4,11) 1.085 estimate D2E/DX2 ! ! R10 R(5,6) 1.3897 estimate D2E/DX2 ! ! R11 R(5,10) 1.0826 estimate D2E/DX2 ! ! R12 R(6,7) 1.4739 estimate D2E/DX2 ! ! R13 R(7,8) 1.2342 estimate D2E/DX2 ! ! R14 R(7,9) 1.2341 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.7075 estimate D2E/DX2 ! ! A2 A(2,1,14) 121.9865 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.3059 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.2252 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.1866 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.5882 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2982 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0693 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.6325 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.9251 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.451 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.6239 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.8939 estimate D2E/DX2 ! ! A14 A(4,5,10) 122.0905 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.0155 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.95 estimate D2E/DX2 ! ! A17 A(1,6,7) 118.2094 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.8406 estimate D2E/DX2 ! ! A19 A(6,7,8) 117.3165 estimate D2E/DX2 ! ! A20 A(6,7,9) 117.4779 estimate D2E/DX2 ! ! A21 A(8,7,9) 125.2056 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D26 D(1,6,7,9) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391672 3 6 0 1.192453 0.000000 2.114565 4 6 0 2.407125 0.000000 1.427992 5 6 0 2.442362 0.000000 0.034548 6 6 0 1.230927 0.000000 -0.646458 7 7 0 1.243837 0.000000 -2.120282 8 8 0 2.345304 0.000000 -2.677025 9 8 0 0.154027 0.000000 -2.699250 10 1 0 3.373827 0.000000 -0.517241 11 1 0 3.336420 0.000000 1.987968 12 1 0 1.170583 0.000000 3.198475 13 35 0 -1.652737 0.000000 2.314849 14 1 0 -0.918203 0.000000 -0.573456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391672 0.000000 3 C 2.427618 1.394460 0.000000 4 C 2.798824 2.407399 1.395282 0.000000 5 C 2.442606 2.794086 2.426673 1.393889 0.000000 6 C 1.390356 2.380999 2.761291 2.384698 1.389728 7 N 2.458195 3.725715 4.235158 3.734098 2.465716 8 O 3.559061 4.696249 4.928327 4.105483 2.713310 9 O 2.703641 4.093821 4.924545 4.702189 3.565127 10 H 3.413246 3.876424 3.418303 2.172198 1.082636 11 H 3.883776 3.389287 2.147701 1.084971 2.148299 12 H 3.405951 2.152858 1.084130 2.159548 3.409963 13 Br 2.844304 1.893091 2.852231 4.155598 4.687174 14 H 1.082566 2.169061 3.417649 3.881186 3.415122 6 7 8 9 10 6 C 0.000000 7 N 1.473880 0.000000 8 O 2.316255 1.234177 0.000000 9 O 2.318118 1.234055 2.191390 0.000000 10 H 2.146793 2.665820 2.392181 3.889509 0.000000 11 H 3.372433 4.610490 4.769117 5.665478 2.505488 12 H 3.845406 5.319261 5.991784 5.984693 4.319818 13 Br 4.133383 5.297218 6.395556 5.329689 5.769495 14 H 2.150369 2.658399 3.882715 2.380898 4.292398 11 12 13 14 11 H 0.000000 12 H 2.481164 0.000000 13 Br 4.999854 2.958366 0.000000 14 H 4.966156 4.311669 2.980243 0.000000 Stoichiometry C6H4BrNO2 Framework group CS[SG(C6H4BrNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.585316 0.000000 2 6 0 0.520547 -0.705336 0.000000 3 6 0 -0.314953 -1.821785 0.000000 4 6 0 -1.698262 -1.639391 0.000000 5 6 0 -2.252150 -0.360276 0.000000 6 6 0 -1.383379 0.724427 0.000000 7 7 0 -1.946627 2.086438 0.000000 8 8 0 -3.176386 2.190771 0.000000 9 8 0 -1.152485 3.031017 0.000000 10 1 0 -3.322395 -0.196949 0.000000 11 1 0 -2.350644 -2.506316 0.000000 12 1 0 0.110760 -2.818834 0.000000 13 35 0 2.398622 -0.943303 0.000000 14 1 0 0.637053 1.460594 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1134634 0.4819981 0.3924872 Standard basis: CC-pVTZ (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 709.3411131489 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 369 RedAO= T EigKep= 5.02D-05 NBF= 249 120 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 249 120 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -3010.37146824 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.39690 -63.38482 -57.20531 -57.20293 -57.20284 Alpha occ. eigenvalues -- -19.67541 -19.67536 -15.01336 -10.63557 -10.63053 Alpha occ. eigenvalues -- -10.59464 -10.59254 -10.59036 -10.58854 -9.04918 Alpha occ. eigenvalues -- -6.87233 -6.86330 -6.86302 -2.90622 -2.90295 Alpha occ. eigenvalues -- -2.90264 -2.89434 -2.89434 -1.36568 -1.18473 Alpha occ. eigenvalues -- -1.02393 -0.94556 -0.91253 -0.85290 -0.81581 Alpha occ. eigenvalues -- -0.72829 -0.69595 -0.65665 -0.63144 -0.61562 Alpha occ. eigenvalues -- -0.60587 -0.56731 -0.54574 -0.51727 -0.49408 Alpha occ. eigenvalues -- -0.47330 -0.44428 -0.40645 -0.40375 -0.39494 Alpha occ. eigenvalues -- -0.39175 -0.37004 -0.35597 -0.32591 Alpha virt. eigenvalues -- -0.07208 -0.01971 0.01632 0.02000 0.06977 Alpha virt. eigenvalues -- 0.09950 0.10191 0.13203 0.15872 0.17161 Alpha virt. eigenvalues -- 0.18930 0.22101 0.23810 0.24785 0.25697 Alpha virt. eigenvalues -- 0.26657 0.27006 0.29528 0.30019 0.31140 Alpha virt. eigenvalues -- 0.32078 0.32840 0.33398 0.33707 0.34259 Alpha virt. eigenvalues -- 0.37235 0.37992 0.38357 0.39334 0.39992 Alpha virt. eigenvalues -- 0.40449 0.41524 0.42326 0.44149 0.45114 Alpha virt. eigenvalues -- 0.46045 0.47265 0.48640 0.50265 0.51102 Alpha virt. eigenvalues -- 0.52007 0.53484 0.54381 0.57814 0.57986 Alpha virt. eigenvalues -- 0.59946 0.61092 0.61327 0.62797 0.63335 Alpha virt. eigenvalues -- 0.66382 0.67746 0.70188 0.70474 0.72085 Alpha virt. eigenvalues -- 0.72775 0.72970 0.73767 0.75281 0.76741 Alpha virt. eigenvalues -- 0.77177 0.80158 0.80707 0.81181 0.86723 Alpha virt. eigenvalues -- 0.87142 0.88388 0.88897 0.90226 0.92270 Alpha virt. eigenvalues -- 0.94546 0.96572 0.97159 0.99761 1.01769 Alpha virt. eigenvalues -- 1.01780 1.05359 1.05377 1.06553 1.09684 Alpha virt. eigenvalues -- 1.12123 1.13127 1.15095 1.15396 1.18131 Alpha virt. eigenvalues -- 1.23806 1.24159 1.25223 1.26080 1.26962 Alpha virt. eigenvalues -- 1.30358 1.31136 1.32548 1.35309 1.38725 Alpha virt. eigenvalues -- 1.38883 1.44028 1.45738 1.47324 1.47857 Alpha virt. eigenvalues -- 1.48196 1.50220 1.50385 1.52069 1.52158 Alpha virt. eigenvalues -- 1.53053 1.55833 1.57174 1.59670 1.60760 Alpha virt. eigenvalues -- 1.64645 1.67215 1.67245 1.69102 1.71083 Alpha virt. eigenvalues -- 1.73002 1.76415 1.77503 1.79682 1.79757 Alpha virt. eigenvalues -- 1.82558 1.84399 1.87503 1.89778 1.90987 Alpha virt. eigenvalues -- 1.92478 1.95154 1.96175 2.00153 2.01755 Alpha virt. eigenvalues -- 2.02763 2.04932 2.10249 2.13466 2.15103 Alpha virt. eigenvalues -- 2.16514 2.19401 2.22210 2.22304 2.25463 Alpha virt. eigenvalues -- 2.25533 2.25651 2.27878 2.30798 2.33840 Alpha virt. eigenvalues -- 2.36619 2.38088 2.39030 2.41249 2.44489 Alpha virt. eigenvalues -- 2.48232 2.50438 2.50563 2.52023 2.52180 Alpha virt. eigenvalues -- 2.61906 2.62281 2.62783 2.68660 2.68729 Alpha virt. eigenvalues -- 2.70459 2.70926 2.73626 2.73678 2.76205 Alpha virt. eigenvalues -- 2.76740 2.79337 2.80446 2.82042 2.83740 Alpha virt. eigenvalues -- 2.88298 2.90808 2.90954 2.92119 2.95293 Alpha virt. eigenvalues -- 2.97071 2.97327 3.00434 3.01511 3.01767 Alpha virt. eigenvalues -- 3.02625 3.05034 3.06309 3.07569 3.09264 Alpha virt. eigenvalues -- 3.09370 3.11765 3.11951 3.13003 3.14085 Alpha virt. eigenvalues -- 3.16818 3.17199 3.26099 3.26850 3.27207 Alpha virt. eigenvalues -- 3.27653 3.30889 3.32468 3.33525 3.35214 Alpha virt. eigenvalues -- 3.35327 3.38985 3.39009 3.43066 3.48389 Alpha virt. eigenvalues -- 3.49759 3.53746 3.58116 3.59185 3.60705 Alpha virt. eigenvalues -- 3.61337 3.68595 3.69112 3.70036 3.72768 Alpha virt. eigenvalues -- 3.72912 3.74128 3.75342 3.76132 3.78063 Alpha virt. eigenvalues -- 3.79061 3.79669 3.80034 3.82689 3.88263 Alpha virt. eigenvalues -- 3.91306 3.92827 3.94489 3.97199 3.98820 Alpha virt. eigenvalues -- 4.04121 4.04344 4.04478 4.06324 4.07427 Alpha virt. eigenvalues -- 4.10802 4.11420 4.14226 4.14567 4.17919 Alpha virt. eigenvalues -- 4.19749 4.21143 4.21911 4.23682 4.24612 Alpha virt. eigenvalues -- 4.25276 4.26324 4.28059 4.29883 4.35006 Alpha virt. eigenvalues -- 4.35695 4.43469 4.47659 4.51559 4.57121 Alpha virt. eigenvalues -- 4.58435 4.62190 4.62360 4.63558 4.65576 Alpha virt. eigenvalues -- 4.66502 4.70872 4.72610 4.77285 4.78952 Alpha virt. eigenvalues -- 4.80882 4.82926 4.85718 4.90535 4.92417 Alpha virt. eigenvalues -- 4.98202 4.99534 5.02837 5.06200 5.09351 Alpha virt. eigenvalues -- 5.14477 5.15311 5.15565 5.21879 5.22736 Alpha virt. eigenvalues -- 5.25927 5.30933 5.35627 5.37673 5.48876 Alpha virt. eigenvalues -- 5.53530 5.56221 5.58666 5.59662 5.69464 Alpha virt. eigenvalues -- 5.77258 5.88282 5.90310 5.96852 6.13364 Alpha virt. eigenvalues -- 6.22014 6.27435 6.29100 6.38350 6.40925 Alpha virt. eigenvalues -- 6.41866 6.47028 6.49846 6.62726 6.81690 Alpha virt. eigenvalues -- 6.81826 6.83555 7.02751 7.13642 7.17393 Alpha virt. eigenvalues -- 7.47503 8.28775 9.49282 11.50034 12.08126 Alpha virt. eigenvalues -- 12.47103 12.86479 13.28946 13.51684 15.12432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091603 0.397411 -0.063413 -0.024843 -0.042809 0.438520 2 C 0.397411 5.094419 0.456752 -0.070258 -0.034708 -0.085014 3 C -0.063413 0.456752 4.989016 0.483993 -0.055935 -0.025801 4 C -0.024843 -0.070258 0.483993 4.941865 0.470107 -0.091210 5 C -0.042809 -0.034708 -0.055935 0.470107 4.975824 0.444780 6 C 0.438520 -0.085014 -0.025801 -0.091210 0.444780 5.252118 7 N -0.051222 0.002519 -0.000181 0.002698 -0.052990 0.307343 8 O 0.005895 0.000107 0.000011 0.003168 0.034532 -0.132013 9 O 0.035271 0.004172 0.000111 -0.000065 0.006060 -0.133499 10 H 0.004575 -0.000906 0.004712 -0.032933 0.418157 -0.038320 11 H -0.001130 0.005994 -0.048353 0.431723 -0.046137 0.007176 12 H 0.008967 -0.050486 0.423433 -0.038428 0.006244 -0.001992 13 Br -0.077206 0.311956 -0.074177 0.008277 -0.000199 0.010066 14 H 0.404495 -0.037530 0.006637 -0.001483 0.004365 -0.027180 7 8 9 10 11 12 1 C -0.051222 0.005895 0.035271 0.004575 -0.001130 0.008967 2 C 0.002519 0.000107 0.004172 -0.000906 0.005994 -0.050486 3 C -0.000181 0.000011 0.000111 0.004712 -0.048353 0.423433 4 C 0.002698 0.003168 -0.000065 -0.032933 0.431723 -0.038428 5 C -0.052990 0.034532 0.006060 0.418157 -0.046137 0.006244 6 C 0.307343 -0.132013 -0.133499 -0.038320 0.007176 -0.001992 7 N 5.488218 0.483533 0.484218 -0.007588 -0.000106 0.000018 8 O 0.483533 7.973113 -0.103549 0.016393 -0.000016 -0.000001 9 O 0.484218 -0.103549 7.970166 0.000577 0.000006 -0.000001 10 H -0.007588 0.016393 0.000577 0.479915 -0.006607 -0.000119 11 H -0.000106 -0.000016 0.000006 -0.006607 0.542086 -0.006728 12 H 0.000018 -0.000001 -0.000001 -0.000119 -0.006728 0.512536 13 Br -0.000193 0.000004 -0.000002 0.000042 -0.000255 -0.001153 14 H -0.007865 0.000597 0.016843 -0.000208 0.000035 -0.000041 13 14 1 C -0.077206 0.404495 2 C 0.311956 -0.037530 3 C -0.074177 0.006637 4 C 0.008277 -0.001483 5 C -0.000199 0.004365 6 C 0.010066 -0.027180 7 N -0.000193 -0.007865 8 O 0.000004 0.000597 9 O -0.000002 0.016843 10 H 0.000042 -0.000208 11 H -0.000255 0.000035 12 H -0.001153 -0.000041 13 Br 34.885693 -0.002506 14 H -0.002506 0.453154 Mulliken charges: 1 1 C -0.126113 2 C 0.005571 3 C -0.096806 4 C -0.082610 5 C -0.127290 6 C 0.075026 7 N 0.351596 8 O -0.281775 9 O -0.280309 10 H 0.162308 11 H 0.122313 12 H 0.147751 13 Br -0.060348 14 H 0.190686 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064573 2 C 0.005571 3 C 0.050945 4 C 0.039703 5 C 0.035018 6 C 0.075026 7 N 0.351596 8 O -0.281775 9 O -0.280309 13 Br -0.060348 Electronic spatial extent (au): = 2420.1780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2884 Y= -4.0564 Z= 0.0000 Tot= 4.0667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.6095 YY= -74.6122 ZZ= -70.6204 XY= 10.1270 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6712 YY= -2.3315 ZZ= 1.6603 XY= 10.1270 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.4825 YYY= -59.6596 ZZZ= 0.0000 XYY= 36.5727 XXY= -30.9957 XXZ= 0.0000 XZZ= 19.4549 YZZ= 2.2219 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1584.2737 YYYY= -1139.9388 ZZZZ= -75.4509 XXXY= 387.3207 XXXZ= 0.0000 YYYX= 385.0782 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -485.9937 XXZZ= -281.3164 YYZZ= -190.4580 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 94.4055 N-N= 7.093411131489D+02 E-N=-8.588788371898D+03 KE= 3.004697878691D+03 Symmetry A' KE= 2.613656893351D+03 Symmetry A" KE= 3.910409853395D+02 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=1 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 0.003249465 0.000000000 0.002663128 2 6 0.003601612 0.000000000 -0.003304197 3 6 0.000965455 0.000000000 -0.005806996 4 6 -0.002681658 0.000000000 -0.002247154 5 6 -0.004451151 0.000000000 0.003663816 6 6 0.000227295 0.000000000 0.005351132 7 7 0.000159151 0.000000000 -0.027369339 8 8 -0.032953743 0.000000000 0.014597491 9 8 0.032866171 0.000000000 0.015243461 10 1 -0.002712488 0.000000000 0.001156906 11 1 -0.002569194 0.000000000 -0.001493132 12 1 -0.000155939 0.000000000 -0.002645202 13 35 0.002052422 0.000000000 -0.001103087 14 1 0.002402601 0.000000000 0.001293172 ------------------------------------------------------------------- Cartesian Forces: Max 0.032953743 RMS 0.009191701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036150440 RMS 0.006912615 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00714 0.00714 0.01780 0.02156 0.02161 Eigenvalues --- 0.02162 0.02181 0.02187 0.02196 0.02207 Eigenvalues --- 0.02216 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18593 0.22000 0.23500 0.23512 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.35280 0.35400 Eigenvalues --- 0.35500 0.35678 0.35686 0.42506 0.42717 Eigenvalues --- 0.46526 0.46853 0.46924 0.47256 0.89368 Eigenvalues --- 0.89418 RFO step: Lambda=-3.84013788D-03 EMin= 7.14489539D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01314709 RMS(Int)= 0.00003385 Iteration 2 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 1.18D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62988 -0.00818 0.00000 -0.01721 -0.01721 2.61267 R2 2.62739 -0.00735 0.00000 -0.01542 -0.01542 2.61197 R3 2.04575 -0.00273 0.00000 -0.00756 -0.00756 2.03819 R4 2.63515 -0.00645 0.00000 -0.01371 -0.01371 2.62144 R5 3.57742 -0.00234 0.00000 -0.01231 -0.01231 3.56512 R6 2.63670 -0.00758 0.00000 -0.01622 -0.01622 2.62048 R7 2.04871 -0.00264 0.00000 -0.00736 -0.00736 2.04135 R8 2.63407 -0.00843 0.00000 -0.01797 -0.01797 2.61610 R9 2.05030 -0.00297 0.00000 -0.00829 -0.00829 2.04201 R10 2.62621 -0.00726 0.00000 -0.01525 -0.01525 2.61095 R11 2.04588 -0.00292 0.00000 -0.00809 -0.00809 2.03779 R12 2.78523 -0.00247 0.00000 -0.00692 -0.00692 2.77831 R13 2.33226 -0.03602 0.00000 -0.04013 -0.04013 2.29212 R14 2.33203 -0.03615 0.00000 -0.04026 -0.04026 2.29177 A1 2.05438 -0.00090 0.00000 -0.00381 -0.00381 2.05057 A2 2.12907 0.00060 0.00000 0.00284 0.00284 2.13190 A3 2.09973 0.00030 0.00000 0.00097 0.00098 2.10071 A4 2.11578 -0.00009 0.00000 -0.00012 -0.00012 2.11566 A5 2.08020 0.00019 0.00000 0.00062 0.00062 2.08082 A6 2.08721 -0.00010 0.00000 -0.00051 -0.00051 2.08670 A7 2.08215 0.00088 0.00000 0.00405 0.00405 2.08619 A8 2.09560 -0.00062 0.00000 -0.00311 -0.00311 2.09250 A9 2.10543 -0.00026 0.00000 -0.00094 -0.00094 2.10449 A10 2.11054 -0.00106 0.00000 -0.00478 -0.00478 2.10576 A11 2.08481 0.00052 0.00000 0.00231 0.00231 2.08712 A12 2.08783 0.00054 0.00000 0.00248 0.00248 2.09031 A13 2.05764 0.00039 0.00000 0.00162 0.00162 2.05926 A14 2.13088 0.00023 0.00000 0.00178 0.00178 2.13266 A15 2.09467 -0.00062 0.00000 -0.00340 -0.00340 2.09126 A16 2.14588 0.00077 0.00000 0.00304 0.00304 2.14893 A17 2.06314 -0.00032 0.00000 -0.00127 -0.00127 2.06188 A18 2.07416 -0.00045 0.00000 -0.00178 -0.00178 2.07238 A19 2.04756 0.00140 0.00000 0.00552 0.00552 2.05308 A20 2.05038 0.00155 0.00000 0.00610 0.00610 2.05648 A21 2.18525 -0.00295 0.00000 -0.01163 -0.01163 2.17362 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.036150 0.000450 NO RMS Force 0.006913 0.000300 NO Maximum Displacement 0.043978 0.001800 NO RMS Displacement 0.013155 0.001200 NO Predicted change in Energy=-1.930700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004337 0.000000 0.001413 2 6 0 0.006275 0.000000 1.383975 3 6 0 1.193615 0.000000 2.101302 4 6 0 2.402537 0.000000 1.422005 5 6 0 2.434411 0.000000 0.037991 6 6 0 1.229584 0.000000 -0.638298 7 7 0 1.244144 0.000000 -2.108442 8 8 0 2.324251 0.000000 -2.660340 9 8 0 0.177299 0.000000 -2.685166 10 1 0 3.359968 0.000000 -0.515356 11 1 0 3.327952 0.000000 1.979920 12 1 0 1.170111 0.000000 3.181280 13 35 0 -1.638909 0.000000 2.307310 14 1 0 -0.909650 0.000000 -0.571236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382563 0.000000 3 C 2.413280 1.387204 0.000000 4 C 2.787373 2.396564 1.386700 0.000000 5 C 2.430349 2.776241 2.407660 1.384381 0.000000 6 C 1.382193 2.363486 2.739836 2.370794 1.381657 7 N 2.447164 3.705306 4.210048 3.715634 2.454366 8 O 3.530854 4.661490 4.894034 4.083095 2.700579 9 O 2.692140 4.072733 4.893176 4.671246 3.536967 10 H 3.395189 3.854181 3.397055 2.161027 1.078354 11 H 3.867933 3.374713 2.137785 1.080584 2.137640 12 H 3.386825 2.141219 1.080234 2.148005 3.388026 13 Br 2.831505 1.886579 2.840006 4.137277 4.662805 14 H 1.078563 2.159113 3.400910 3.865694 3.399103 6 7 8 9 10 6 C 0.000000 7 N 1.470217 0.000000 8 O 2.299337 1.212939 0.000000 9 O 2.301515 1.212752 2.147095 0.000000 10 H 2.133929 2.648516 2.381947 3.851942 0.000000 11 H 3.355326 4.588786 4.747571 5.629355 2.495481 12 H 3.820041 5.290241 5.954542 5.949862 4.296579 13 Br 4.111552 5.273601 6.354855 5.312573 5.740751 14 H 2.140284 2.646097 3.849995 2.377005 4.269983 11 12 13 14 11 H 0.000000 12 H 2.469726 0.000000 13 Br 4.977639 2.941839 0.000000 14 H 4.946278 4.290313 2.969487 0.000000 Stoichiometry C6H4BrNO2 Framework group CS[SG(C6H4BrNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.583831 0.000000 2 6 0 0.517914 -0.698061 0.000000 3 6 0 -0.312700 -1.809104 0.000000 4 6 0 -1.688308 -1.634065 0.000000 5 6 0 -2.238100 -0.363537 0.000000 6 6 0 -1.375855 0.716050 0.000000 7 7 0 -1.941979 2.072900 0.000000 8 8 0 -3.150330 2.178305 0.000000 9 8 0 -1.170170 3.008356 0.000000 10 1 0 -3.303780 -0.198694 0.000000 11 1 0 -2.336130 -2.498928 0.000000 12 1 0 0.115048 -2.801039 0.000000 13 35 0 2.389523 -0.935247 0.000000 14 1 0 0.631693 1.458052 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1427962 0.4867493 0.3966482 Standard basis: CC-pVTZ (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 713.8086425561 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 369 RedAO= T EigKep= 4.77D-05 NBF= 249 120 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 249 120 Initial guess from the checkpoint file: "/scratch/webmo-5066/567387/Gau-7911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000959 Ang= -0.11 deg. Initial guess 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") 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) = -3010.37350242 A.U. after 13 cycles NFock= 13 Conv=0.46D-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=1 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 -0.000148631 0.000000000 -0.000446075 2 6 -0.000439712 0.000000000 0.000454539 3 6 0.000141932 0.000000000 0.000375076 4 6 0.000866883 0.000000000 0.000886391 5 6 0.000037937 0.000000000 -0.000412565 6 6 0.000211379 0.000000000 0.002096891 7 7 0.000283568 0.000000000 -0.011191447 8 8 -0.002631203 0.000000000 0.003832591 9 8 0.002564752 0.000000000 0.003995462 10 1 0.000080922 0.000000000 -0.000263529 11 1 0.000035905 0.000000000 0.000166520 12 1 -0.000134539 0.000000000 0.000171564 13 35 -0.000800138 0.000000000 0.000550580 14 1 -0.000069054 0.000000000 -0.000215998 ------------------------------------------------------------------- Cartesian Forces: Max 0.011191447 RMS 0.002056130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004131317 RMS 0.001059746 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.03D-03 DEPred=-1.93D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 5.0454D-01 2.2323D-01 Trust test= 1.05D+00 RLast= 7.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.00714 0.01782 0.02156 0.02161 Eigenvalues --- 0.02162 0.02181 0.02187 0.02196 0.02207 Eigenvalues --- 0.02217 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.18693 0.21957 0.23496 0.23531 0.24995 Eigenvalues --- 0.25000 0.25000 0.25568 0.35019 0.35445 Eigenvalues --- 0.35567 0.35682 0.36104 0.42482 0.42663 Eigenvalues --- 0.46524 0.46880 0.47242 0.50387 0.77994 Eigenvalues --- 0.89393 RFO step: Lambda=-1.70481054D-04 EMin= 7.14489539D-03 Quartic linear search produced a step of 0.03551. Iteration 1 RMS(Cart)= 0.00223025 RMS(Int)= 0.00001169 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.40D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61267 0.00131 -0.00061 0.00279 0.00218 2.61485 R2 2.61197 0.00085 -0.00055 0.00175 0.00121 2.61317 R3 2.03819 0.00017 -0.00027 0.00046 0.00019 2.03838 R4 2.62144 0.00085 -0.00049 0.00184 0.00135 2.62278 R5 3.56512 0.00096 -0.00044 0.00536 0.00493 3.57005 R6 2.62048 0.00081 -0.00058 0.00175 0.00117 2.62166 R7 2.04135 0.00017 -0.00026 0.00048 0.00022 2.04156 R8 2.61610 0.00130 -0.00064 0.00278 0.00215 2.61825 R9 2.04201 0.00012 -0.00029 0.00032 0.00003 2.04204 R10 2.61095 0.00053 -0.00054 0.00105 0.00051 2.61146 R11 2.03779 0.00021 -0.00029 0.00058 0.00029 2.03809 R12 2.77831 0.00337 -0.00025 0.00985 0.00961 2.78791 R13 2.29212 -0.00411 -0.00143 -0.00505 -0.00647 2.28565 R14 2.29177 -0.00413 -0.00143 -0.00507 -0.00650 2.28527 A1 2.05057 0.00028 -0.00014 0.00123 0.00110 2.05167 A2 2.13190 -0.00002 0.00010 0.00017 0.00027 2.13218 A3 2.10071 -0.00026 0.00003 -0.00141 -0.00137 2.09934 A4 2.11566 -0.00029 0.00000 -0.00120 -0.00120 2.11446 A5 2.08082 0.00038 0.00002 0.00156 0.00158 2.08240 A6 2.08670 -0.00009 -0.00002 -0.00036 -0.00038 2.08632 A7 2.08619 0.00017 0.00014 0.00084 0.00098 2.08717 A8 2.09250 -0.00018 -0.00011 -0.00105 -0.00116 2.09134 A9 2.10449 0.00001 -0.00003 0.00021 0.00018 2.10467 A10 2.10576 -0.00018 -0.00017 -0.00085 -0.00102 2.10474 A11 2.08712 -0.00001 0.00008 -0.00018 -0.00010 2.08703 A12 2.09031 0.00018 0.00009 0.00103 0.00112 2.09142 A13 2.05926 0.00025 0.00006 0.00107 0.00113 2.06039 A14 2.13266 0.00009 0.00006 0.00085 0.00091 2.13358 A15 2.09126 -0.00034 -0.00012 -0.00192 -0.00204 2.08922 A16 2.14893 -0.00024 0.00011 -0.00109 -0.00099 2.14794 A17 2.06188 0.00009 -0.00004 0.00041 0.00037 2.06224 A18 2.07238 0.00015 -0.00006 0.00068 0.00062 2.07300 A19 2.05308 -0.00157 0.00020 -0.00649 -0.00629 2.04679 A20 2.05648 -0.00188 0.00022 -0.00776 -0.00754 2.04894 A21 2.17362 0.00345 -0.00041 0.01424 0.01383 2.18745 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004131 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.012072 0.001800 NO RMS Displacement 0.002228 0.001200 NO Predicted change in Energy=-8.766020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004506 0.000000 0.000844 2 6 0 0.005424 0.000000 1.384563 3 6 0 1.193706 0.000000 2.101712 4 6 0 2.403521 0.000000 1.422738 5 6 0 2.434725 0.000000 0.037573 6 6 0 1.230088 0.000000 -0.639603 7 7 0 1.244711 0.000000 -2.114830 8 8 0 2.325213 0.000000 -2.658374 9 8 0 0.176592 0.000000 -2.681891 10 1 0 3.359630 0.000000 -0.517163 11 1 0 3.328605 0.000000 1.981229 12 1 0 1.169447 0.000000 3.181788 13 35 0 -1.641258 0.000000 2.310557 14 1 0 -0.908985 0.000000 -0.572784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383719 0.000000 3 C 2.414092 1.387918 0.000000 4 C 2.788737 2.398400 1.387321 0.000000 5 C 2.430497 2.777748 2.408485 1.385516 0.000000 6 C 1.382832 2.365808 2.741556 2.372802 1.381925 7 N 2.452384 3.712356 4.216851 3.722530 2.459466 8 O 3.529465 4.661197 4.892722 4.081863 2.698171 9 O 2.688249 4.070055 4.890540 4.669817 3.534778 10 H 3.394877 3.855808 3.398490 2.162720 1.078509 11 H 3.869310 3.376321 2.138297 1.080599 2.139350 12 H 3.387549 2.141253 1.080348 2.148766 3.389250 13 Br 2.836073 1.889187 2.842646 4.141070 4.666915 14 H 1.078664 2.160405 3.402093 3.867144 3.398961 6 7 8 9 10 6 C 0.000000 7 N 1.475300 0.000000 8 O 2.296680 1.209514 0.000000 9 O 2.297999 1.209313 2.148750 0.000000 10 H 2.133058 2.650551 2.377983 3.849387 0.000000 11 H 3.357459 4.595684 4.746863 5.628488 2.498584 12 H 3.821871 5.297153 5.953427 5.947142 4.298737 13 Br 4.116804 5.283263 6.357922 5.313108 5.744987 14 H 2.140117 2.648833 3.848340 2.372090 4.268977 11 12 13 14 11 H 0.000000 12 H 2.470488 0.000000 13 Br 4.980763 2.942636 0.000000 14 H 4.947742 4.291467 2.974874 0.000000 Stoichiometry C6H4BrNO2 Framework group CS[SG(C6H4BrNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.585034 0.000000 2 6 0 0.516167 -0.698807 0.000000 3 6 0 -0.318091 -1.808009 0.000000 4 6 0 -1.693976 -1.630253 0.000000 5 6 0 -2.240480 -0.357072 0.000000 6 6 0 -1.376115 0.721163 0.000000 7 7 0 -1.940890 2.084079 0.000000 8 8 0 -3.146225 2.184532 0.000000 9 8 0 -1.162011 3.009166 0.000000 10 1 0 -3.305669 -0.188100 0.000000 11 1 0 -2.343382 -2.493946 0.000000 12 1 0 0.107975 -2.800793 0.000000 13 35 0 2.389576 -0.942459 0.000000 14 1 0 0.632996 1.458437 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1423120 0.4859620 0.3961087 Standard basis: CC-pVTZ (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 713.4599188058 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 369 RedAO= T EigKep= 4.79D-05 NBF= 249 120 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 249 120 Initial guess from the checkpoint file: "/scratch/webmo-5066/567387/Gau-7911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001266 Ang= 0.15 deg. Initial guess 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") 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) = -3010.37358649 A.U. after 10 cycles NFock= 10 Conv=0.40D-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=1 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 0.000001373 0.000000000 -0.000022649 2 6 -0.000173759 0.000000000 -0.000000883 3 6 -0.000074740 0.000000000 0.000107696 4 6 0.000043787 0.000000000 0.000107235 5 6 -0.000168488 0.000000000 -0.000153510 6 6 0.000064932 0.000000000 0.002147219 7 7 0.000069437 0.000000000 -0.001079699 8 8 -0.000144621 0.000000000 -0.000485946 9 8 0.000160099 0.000000000 -0.000603530 10 1 0.000139431 0.000000000 -0.000012183 11 1 0.000036073 0.000000000 0.000079988 12 1 -0.000051732 0.000000000 0.000103802 13 35 0.000204610 0.000000000 -0.000136979 14 1 -0.000106402 0.000000000 -0.000050560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147219 RMS 0.000398234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171871 RMS 0.000309852 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.41D-05 DEPred=-8.77D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8570D-02 Trust test= 9.59D-01 RLast= 2.29D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.00714 0.01781 0.02156 0.02161 Eigenvalues --- 0.02162 0.02181 0.02187 0.02196 0.02207 Eigenvalues --- 0.02217 0.15976 0.16000 0.16000 0.16012 Eigenvalues --- 0.18782 0.21884 0.23476 0.23523 0.24859 Eigenvalues --- 0.25000 0.25000 0.26346 0.33049 0.35422 Eigenvalues --- 0.35524 0.35682 0.35755 0.42475 0.42701 Eigenvalues --- 0.46518 0.46885 0.47234 0.49774 0.82690 Eigenvalues --- 0.89412 RFO step: Lambda=-1.86006102D-05 EMin= 7.14489539D-03 Quartic linear search produced a step of 0.00764. Iteration 1 RMS(Cart)= 0.00176988 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.72D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00004 0.00002 0.00019 0.00021 2.61506 R2 2.61317 0.00006 0.00001 0.00014 0.00015 2.61332 R3 2.03838 0.00011 0.00000 0.00029 0.00029 2.03867 R4 2.62278 0.00006 0.00001 0.00018 0.00019 2.62298 R5 3.57005 -0.00025 0.00004 -0.00096 -0.00092 3.56912 R6 2.62166 0.00009 0.00001 0.00023 0.00024 2.62189 R7 2.04156 0.00010 0.00000 0.00028 0.00028 2.04184 R8 2.61825 0.00022 0.00002 0.00059 0.00061 2.61885 R9 2.04204 0.00008 0.00000 0.00018 0.00018 2.04221 R10 2.61146 0.00002 0.00000 0.00001 0.00002 2.61148 R11 2.03809 0.00013 0.00000 0.00035 0.00036 2.03844 R12 2.78791 0.00217 0.00007 0.00701 0.00709 2.79500 R13 2.28565 0.00007 -0.00005 -0.00072 -0.00077 2.28488 R14 2.28527 0.00017 -0.00005 -0.00061 -0.00066 2.28461 A1 2.05167 -0.00003 0.00001 -0.00011 -0.00010 2.05157 A2 2.13218 -0.00002 0.00000 -0.00012 -0.00011 2.13206 A3 2.09934 0.00006 -0.00001 0.00022 0.00021 2.09955 A4 2.11446 0.00012 -0.00001 0.00036 0.00035 2.11482 A5 2.08240 -0.00002 0.00001 0.00007 0.00008 2.08248 A6 2.08632 -0.00010 0.00000 -0.00043 -0.00043 2.08589 A7 2.08717 -0.00008 0.00001 -0.00020 -0.00019 2.08698 A8 2.09134 0.00002 -0.00001 -0.00006 -0.00007 2.09127 A9 2.10467 0.00005 0.00000 0.00026 0.00026 2.10493 A10 2.10474 -0.00003 -0.00001 -0.00021 -0.00022 2.10452 A11 2.08703 0.00000 0.00000 -0.00006 -0.00006 2.08696 A12 2.09142 0.00003 0.00001 0.00028 0.00028 2.09171 A13 2.06039 0.00004 0.00001 0.00031 0.00031 2.06070 A14 2.13358 -0.00005 0.00001 -0.00022 -0.00022 2.13336 A15 2.08922 0.00002 -0.00002 -0.00008 -0.00010 2.08912 A16 2.14794 -0.00001 -0.00001 -0.00014 -0.00015 2.14779 A17 2.06224 0.00002 0.00000 0.00014 0.00014 2.06238 A18 2.07300 -0.00001 0.00000 0.00001 0.00001 2.07301 A19 2.04679 0.00036 -0.00005 0.00089 0.00084 2.04764 A20 2.04894 0.00049 -0.00006 0.00129 0.00123 2.05017 A21 2.18745 -0.00084 0.00011 -0.00218 -0.00207 2.18538 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.008113 0.001800 NO RMS Displacement 0.001770 0.001200 NO Predicted change in Energy=-9.293820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004337 0.000000 0.001641 2 6 0 0.005453 0.000000 1.385470 3 6 0 1.193672 0.000000 2.102922 4 6 0 2.403607 0.000000 1.423906 5 6 0 2.434532 0.000000 0.038414 6 6 0 1.229961 0.000000 -0.638895 7 7 0 1.244762 0.000000 -2.117872 8 8 0 2.324492 0.000000 -2.662042 9 8 0 0.177703 0.000000 -2.686185 10 1 0 3.359605 0.000000 -0.516409 11 1 0 3.328728 0.000000 1.982517 12 1 0 1.169107 0.000000 3.183137 13 35 0 -1.640599 0.000000 2.311588 14 1 0 -0.909434 0.000000 -0.571835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383830 0.000000 3 C 2.414519 1.388021 0.000000 4 C 2.789146 2.398462 1.387445 0.000000 5 C 2.430474 2.777586 2.408719 1.385837 0.000000 6 C 1.382910 2.365898 2.742057 2.373308 1.381933 7 N 2.455807 3.716086 4.221103 3.726541 2.462747 8 O 3.532468 4.664793 4.897309 4.086713 2.702697 9 O 2.693411 4.075297 4.895685 4.674130 3.537897 10 H 3.395026 3.855837 3.398847 2.163043 1.078697 11 H 3.869812 3.376481 2.138448 1.080692 2.139889 12 H 3.388010 2.141424 1.080495 2.149159 3.389777 13 Br 2.835783 1.888698 2.841942 4.140480 4.666263 14 H 1.078820 2.160570 3.402555 3.867715 3.399193 6 7 8 9 10 6 C 0.000000 7 N 1.479051 0.000000 8 O 2.300244 1.209107 0.000000 9 O 2.301878 1.208964 2.146926 0.000000 10 H 2.133163 2.652780 2.382267 3.851289 0.000000 11 H 3.358069 4.599577 4.751885 5.632560 2.499117 12 H 3.822517 5.301549 5.958274 5.952464 4.299410 13 Br 4.116487 5.286343 6.360734 5.318266 5.744528 14 H 2.140446 2.651563 3.850616 2.377465 4.269398 11 12 13 14 11 H 0.000000 12 H 2.470921 0.000000 13 Br 4.980210 2.941776 0.000000 14 H 4.948407 4.291871 2.974682 0.000000 Stoichiometry C6H4BrNO2 Framework group CS[SG(C6H4BrNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.584347 0.000000 2 6 0 0.517601 -0.699037 0.000000 3 6 0 -0.315124 -1.809520 0.000000 4 6 0 -1.691353 -1.633458 0.000000 5 6 0 -2.239283 -0.360542 0.000000 6 6 0 -1.376353 0.718853 0.000000 7 7 0 -1.944371 2.084484 0.000000 8 8 0 -3.149348 2.184326 0.000000 9 8 0 -1.168081 3.011289 0.000000 10 1 0 -3.304868 -0.192859 0.000000 11 1 0 -2.339686 -2.498074 0.000000 12 1 0 0.112497 -2.801795 0.000000 13 35 0 2.390769 -0.940740 0.000000 14 1 0 0.632239 1.458489 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1407390 0.4855052 0.3957514 Standard basis: CC-pVTZ (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 713.2473778748 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 369 RedAO= T EigKep= 4.79D-05 NBF= 249 120 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 249 120 Initial guess from the checkpoint file: "/scratch/webmo-5066/567387/Gau-7911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000503 Ang= -0.06 deg. Initial guess 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") 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) = -3010.37359661 A.U. after 9 cycles NFock= 9 Conv=0.49D-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=1 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 0.000070070 0.000000000 -0.000311247 2 6 -0.000003138 0.000000000 -0.000059969 3 6 0.000012882 0.000000000 -0.000007225 4 6 -0.000110991 0.000000000 -0.000015537 5 6 -0.000058979 0.000000000 -0.000294200 6 6 0.000010417 0.000000000 0.000738047 7 7 0.000039836 0.000000000 -0.000003042 8 8 0.000593904 0.000000000 0.000031563 9 8 -0.000537600 0.000000000 0.000007940 10 1 0.000056528 0.000000000 0.000009303 11 1 -0.000004460 0.000000000 0.000007490 12 1 -0.000033583 0.000000000 -0.000003371 13 35 0.000000083 0.000000000 -0.000060397 14 1 -0.000034968 0.000000000 -0.000039354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738047 RMS 0.000183117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495324 RMS 0.000136552 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-05 DEPred=-9.29D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-03 DXNew= 5.0454D-01 2.3301D-02 Trust test= 1.09D+00 RLast= 7.77D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00714 0.00714 0.01781 0.02156 0.02161 Eigenvalues --- 0.02162 0.02181 0.02187 0.02196 0.02207 Eigenvalues --- 0.02217 0.15969 0.16000 0.16006 0.16016 Eigenvalues --- 0.18433 0.20021 0.22065 0.23529 0.24996 Eigenvalues --- 0.25000 0.25032 0.25797 0.35417 0.35521 Eigenvalues --- 0.35627 0.35683 0.39029 0.42565 0.45398 Eigenvalues --- 0.46557 0.47220 0.47426 0.51624 0.84203 Eigenvalues --- 0.89398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.60699174D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88389 0.11611 Iteration 1 RMS(Cart)= 0.00044607 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.50D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61506 -0.00007 -0.00002 -0.00012 -0.00014 2.61492 R2 2.61332 -0.00027 -0.00002 -0.00050 -0.00052 2.61280 R3 2.03867 0.00005 -0.00003 0.00017 0.00014 2.03881 R4 2.62298 0.00004 -0.00002 0.00011 0.00009 2.62307 R5 3.56912 -0.00003 0.00011 -0.00042 -0.00031 3.56881 R6 2.62189 0.00000 -0.00003 0.00005 0.00002 2.62192 R7 2.04184 0.00000 -0.00003 0.00005 0.00001 2.04185 R8 2.61885 -0.00006 -0.00007 -0.00001 -0.00008 2.61877 R9 2.04221 0.00000 -0.00002 0.00004 0.00002 2.04224 R10 2.61148 -0.00028 0.00000 -0.00055 -0.00055 2.61093 R11 2.03844 0.00005 -0.00004 0.00019 0.00015 2.03859 R12 2.79500 -0.00003 -0.00082 0.00139 0.00057 2.79557 R13 2.28488 0.00049 0.00009 0.00034 0.00043 2.28531 R14 2.28461 0.00050 0.00008 0.00037 0.00045 2.28506 A1 2.05157 -0.00015 0.00001 -0.00065 -0.00064 2.05093 A2 2.13206 0.00006 0.00001 0.00022 0.00024 2.13230 A3 2.09955 0.00009 -0.00002 0.00043 0.00040 2.09995 A4 2.11482 -0.00002 -0.00004 0.00007 0.00003 2.11484 A5 2.08248 -0.00001 -0.00001 -0.00006 -0.00007 2.08241 A6 2.08589 0.00003 0.00005 -0.00001 0.00004 2.08594 A7 2.08698 0.00000 0.00002 0.00006 0.00008 2.08706 A8 2.09127 0.00000 0.00001 -0.00006 -0.00005 2.09122 A9 2.10493 0.00000 -0.00003 0.00000 -0.00003 2.10490 A10 2.10452 -0.00001 0.00003 -0.00002 0.00001 2.10452 A11 2.08696 0.00003 0.00001 0.00011 0.00011 2.08708 A12 2.09171 -0.00002 -0.00003 -0.00009 -0.00012 2.09158 A13 2.06070 -0.00016 -0.00004 -0.00059 -0.00063 2.06008 A14 2.13336 0.00007 0.00003 0.00021 0.00024 2.13359 A15 2.08912 0.00009 0.00001 0.00038 0.00039 2.08952 A16 2.14779 0.00034 0.00002 0.00114 0.00115 2.14894 A17 2.06238 -0.00019 -0.00002 -0.00062 -0.00063 2.06175 A18 2.07301 -0.00015 0.00000 -0.00052 -0.00052 2.07249 A19 2.04764 -0.00019 -0.00010 -0.00042 -0.00052 2.04711 A20 2.05017 -0.00023 -0.00014 -0.00047 -0.00061 2.04956 A21 2.18538 0.00042 0.00024 0.00089 0.00113 2.18651 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.001778 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-1.185290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004219 0.000000 0.001447 2 6 0 0.005399 0.000000 1.385201 3 6 0 1.193672 0.000000 2.102656 4 6 0 2.403658 0.000000 1.423707 5 6 0 2.434676 0.000000 0.038258 6 6 0 1.229979 0.000000 -0.638234 7 7 0 1.244726 0.000000 -2.117512 8 8 0 2.324924 0.000000 -2.661263 9 8 0 0.177089 0.000000 -2.685244 10 1 0 3.359724 0.000000 -0.516762 11 1 0 3.328821 0.000000 1.982275 12 1 0 1.169075 0.000000 3.182878 13 35 0 -1.640533 0.000000 2.311193 14 1 0 -0.909503 0.000000 -0.572241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383754 0.000000 3 C 2.414513 1.388068 0.000000 4 C 2.789288 2.398568 1.387458 0.000000 5 C 2.430736 2.777705 2.408699 1.385796 0.000000 6 C 1.382634 2.365140 2.741130 2.372578 1.381644 7 N 2.455370 3.715498 4.220476 3.726038 2.462382 8 O 3.532095 4.664126 4.896392 4.085729 2.701751 9 O 2.692247 4.074064 4.894632 4.673445 3.537537 10 H 3.395284 3.856029 3.398990 2.163211 1.078777 11 H 3.869968 3.376630 2.138540 1.080705 2.139788 12 H 3.387977 2.141444 1.080502 2.149158 3.389746 13 Br 2.835514 1.888532 2.841866 4.140425 4.666215 14 H 1.078892 2.160700 3.402707 3.867926 3.399448 6 7 8 9 10 6 C 0.000000 7 N 1.479351 0.000000 8 O 2.300337 1.209336 0.000000 9 O 2.301918 1.209202 2.147970 0.000000 10 H 2.133207 2.652474 2.381112 3.851166 0.000000 11 H 3.357411 4.599098 4.750816 5.631975 2.499228 12 H 3.821598 5.300930 5.957346 5.951377 4.299567 13 Br 4.115697 5.285655 6.360045 5.316778 5.744554 14 H 2.140500 2.651144 3.850394 2.376019 4.269588 11 12 13 14 11 H 0.000000 12 H 2.471022 0.000000 13 Br 4.980227 2.941722 0.000000 14 H 4.948630 4.292016 2.974659 0.000000 Stoichiometry C6H4BrNO2 Framework group CS[SG(C6H4BrNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.584561 0.000000 2 6 0 0.517624 -0.698732 0.000000 3 6 0 -0.315053 -1.809309 0.000000 4 6 0 -1.691321 -1.633448 0.000000 5 6 0 -2.239430 -0.360653 0.000000 6 6 0 -1.376170 0.718106 0.000000 7 7 0 -1.944367 2.083987 0.000000 8 8 0 -3.149630 2.183162 0.000000 9 8 0 -1.167403 3.010538 0.000000 10 1 0 -3.305080 -0.192870 0.000000 11 1 0 -2.339634 -2.498094 0.000000 12 1 0 0.112685 -2.801541 0.000000 13 35 0 2.390655 -0.940203 0.000000 14 1 0 0.632040 1.458937 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1408209 0.4856523 0.3958520 Standard basis: CC-pVTZ (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 713.2914884451 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 369 RedAO= T EigKep= 4.79D-05 NBF= 249 120 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 249 120 Initial guess from the checkpoint file: "/scratch/webmo-5066/567387/Gau-7911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000066 Ang= -0.01 deg. Initial guess 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") 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) = -3010.37359799 A.U. after 7 cycles NFock= 7 Conv=0.60D-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=1 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 -0.000032788 0.000000000 -0.000137541 2 6 0.000016955 0.000000000 0.000022273 3 6 0.000009060 0.000000000 -0.000005585 4 6 -0.000056840 0.000000000 0.000061717 5 6 0.000051312 0.000000000 -0.000110234 6 6 0.000013360 0.000000000 0.000115842 7 7 0.000029291 0.000000000 0.000124544 8 8 0.000046799 0.000000000 -0.000045514 9 8 0.000020932 0.000000000 -0.000065360 10 1 -0.000013662 0.000000000 0.000041822 11 1 -0.000021804 0.000000000 0.000027751 12 1 -0.000034017 0.000000000 -0.000009102 13 35 -0.000060284 0.000000000 -0.000010851 14 1 0.000031685 0.000000000 -0.000009762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137541 RMS 0.000046528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067208 RMS 0.000021722 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.37D-06 DEPred=-1.19D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-03 DXNew= 5.0454D-01 7.7398D-03 Trust test= 1.16D+00 RLast= 2.58D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00714 0.00714 0.01782 0.02156 0.02161 Eigenvalues --- 0.02162 0.02181 0.02187 0.02196 0.02207 Eigenvalues --- 0.02217 0.15964 0.15999 0.16002 0.16017 Eigenvalues --- 0.18059 0.19367 0.21949 0.23601 0.24974 Eigenvalues --- 0.24998 0.25020 0.26441 0.35418 0.35524 Eigenvalues --- 0.35682 0.35800 0.39338 0.42629 0.46061 Eigenvalues --- 0.46472 0.46762 0.47238 0.52598 0.84487 Eigenvalues --- 0.89399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.51664862D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04337 -0.03823 -0.00514 Iteration 1 RMS(Cart)= 0.00008221 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.94D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61492 0.00005 -0.00001 0.00012 0.00012 2.61503 R2 2.61280 -0.00002 -0.00002 -0.00004 -0.00006 2.61274 R3 2.03881 -0.00003 0.00001 -0.00008 -0.00007 2.03874 R4 2.62307 0.00001 0.00000 0.00003 0.00003 2.62310 R5 3.56881 0.00004 -0.00002 0.00025 0.00023 3.56904 R6 2.62192 -0.00002 0.00000 -0.00004 -0.00003 2.62188 R7 2.04185 -0.00001 0.00000 -0.00003 -0.00002 2.04183 R8 2.61877 0.00004 0.00000 0.00010 0.00010 2.61887 R9 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R10 2.61093 -0.00003 -0.00002 -0.00007 -0.00009 2.61084 R11 2.03859 -0.00003 0.00001 -0.00008 -0.00007 2.03852 R12 2.79557 -0.00001 0.00006 -0.00006 0.00000 2.79557 R13 2.28531 0.00004 0.00001 0.00005 0.00007 2.28538 R14 2.28506 0.00004 0.00002 0.00005 0.00007 2.28513 A1 2.05093 -0.00003 -0.00003 -0.00012 -0.00015 2.05078 A2 2.13230 0.00001 0.00001 0.00006 0.00007 2.13237 A3 2.09995 0.00002 0.00002 0.00006 0.00008 2.10003 A4 2.11484 -0.00001 0.00000 -0.00005 -0.00005 2.11480 A5 2.08241 0.00001 0.00000 0.00003 0.00003 2.08244 A6 2.08594 0.00000 0.00000 0.00001 0.00001 2.08595 A7 2.08706 0.00001 0.00000 0.00006 0.00006 2.08712 A8 2.09122 -0.00001 0.00000 -0.00003 -0.00003 2.09119 A9 2.10490 -0.00001 0.00000 -0.00003 -0.00003 2.10487 A10 2.10452 0.00001 0.00000 0.00005 0.00005 2.10457 A11 2.08708 -0.00001 0.00000 -0.00004 -0.00004 2.08704 A12 2.09158 0.00000 0.00000 0.00000 -0.00001 2.09158 A13 2.06008 -0.00004 -0.00003 -0.00019 -0.00021 2.05986 A14 2.13359 0.00002 0.00001 0.00008 0.00009 2.13368 A15 2.08952 0.00002 0.00002 0.00011 0.00012 2.08964 A16 2.14894 0.00006 0.00005 0.00025 0.00030 2.14925 A17 2.06175 -0.00003 -0.00003 -0.00014 -0.00017 2.06159 A18 2.07249 -0.00003 -0.00002 -0.00011 -0.00014 2.07235 A19 2.04711 0.00004 -0.00002 0.00015 0.00013 2.04724 A20 2.04956 0.00003 -0.00002 0.00010 0.00008 2.04964 A21 2.18651 -0.00007 0.00004 -0.00024 -0.00021 2.18630 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-5.309491D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3826 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0789 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3881 -DE/DX = 0.0 ! ! R5 R(2,13) 1.8885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3875 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0805 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3858 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3816 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0788 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4794 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2093 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2092 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.5097 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.1718 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.3185 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1716 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.313 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.5154 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5796 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.8183 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.6021 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5802 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.5808 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.839 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.0336 -DE/DX = 0.0 ! ! A14 A(4,5,10) 122.2459 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.7204 -DE/DX = 0.0 ! ! A16 A(1,6,5) 123.1253 -DE/DX = 0.0001 ! ! A17 A(1,6,7) 118.1297 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.745 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.291 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.4313 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.2777 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D26 D(1,6,7,9) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004219 0.000000 0.001447 2 6 0 0.005399 0.000000 1.385201 3 6 0 1.193672 0.000000 2.102656 4 6 0 2.403658 0.000000 1.423707 5 6 0 2.434676 0.000000 0.038258 6 6 0 1.229979 0.000000 -0.638234 7 7 0 1.244726 0.000000 -2.117512 8 8 0 2.324924 0.000000 -2.661263 9 8 0 0.177089 0.000000 -2.685244 10 1 0 3.359724 0.000000 -0.516762 11 1 0 3.328821 0.000000 1.982275 12 1 0 1.169075 0.000000 3.182878 13 35 0 -1.640533 0.000000 2.311193 14 1 0 -0.909503 0.000000 -0.572241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383754 0.000000 3 C 2.414513 1.388068 0.000000 4 C 2.789288 2.398568 1.387458 0.000000 5 C 2.430736 2.777705 2.408699 1.385796 0.000000 6 C 1.382634 2.365140 2.741130 2.372578 1.381644 7 N 2.455370 3.715498 4.220476 3.726038 2.462382 8 O 3.532095 4.664126 4.896392 4.085729 2.701751 9 O 2.692247 4.074064 4.894632 4.673445 3.537537 10 H 3.395284 3.856029 3.398990 2.163211 1.078777 11 H 3.869968 3.376630 2.138540 1.080705 2.139788 12 H 3.387977 2.141444 1.080502 2.149158 3.389746 13 Br 2.835514 1.888532 2.841866 4.140425 4.666215 14 H 1.078892 2.160700 3.402707 3.867926 3.399448 6 7 8 9 10 6 C 0.000000 7 N 1.479351 0.000000 8 O 2.300337 1.209336 0.000000 9 O 2.301918 1.209202 2.147970 0.000000 10 H 2.133207 2.652474 2.381112 3.851166 0.000000 11 H 3.357411 4.599098 4.750816 5.631975 2.499228 12 H 3.821598 5.300930 5.957346 5.951377 4.299567 13 Br 4.115697 5.285655 6.360045 5.316778 5.744554 14 H 2.140500 2.651144 3.850394 2.376019 4.269588 11 12 13 14 11 H 0.000000 12 H 2.471022 0.000000 13 Br 4.980227 2.941722 0.000000 14 H 4.948630 4.292016 2.974659 0.000000 Stoichiometry C6H4BrNO2 Framework group CS[SG(C6H4BrNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.584561 0.000000 2 6 0 0.517624 -0.698732 0.000000 3 6 0 -0.315053 -1.809309 0.000000 4 6 0 -1.691321 -1.633448 0.000000 5 6 0 -2.239430 -0.360653 0.000000 6 6 0 -1.376170 0.718106 0.000000 7 7 0 -1.944367 2.083987 0.000000 8 8 0 -3.149630 2.183162 0.000000 9 8 0 -1.167403 3.010538 0.000000 10 1 0 -3.305080 -0.192870 0.000000 11 1 0 -2.339634 -2.498094 0.000000 12 1 0 0.112685 -2.801541 0.000000 13 35 0 2.390655 -0.940203 0.000000 14 1 0 0.632040 1.458937 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1408209 0.4856523 0.3958520 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.39591 -63.38387 -57.20435 -57.20199 -57.20189 Alpha occ. eigenvalues -- -19.67232 -19.67225 -15.01239 -10.63250 -10.62615 Alpha occ. eigenvalues -- -10.59097 -10.58875 -10.58644 -10.58509 -9.04827 Alpha occ. eigenvalues -- -6.87140 -6.86241 -6.86213 -2.90530 -2.90204 Alpha occ. eigenvalues -- -2.90173 -2.89346 -2.89346 -1.38656 -1.19964 Alpha occ. eigenvalues -- -1.02684 -0.94601 -0.91361 -0.85332 -0.81452 Alpha occ. eigenvalues -- -0.72896 -0.69570 -0.66035 -0.64335 -0.61894 Alpha occ. eigenvalues -- -0.60721 -0.57005 -0.54647 -0.51718 -0.49645 Alpha occ. eigenvalues -- -0.47336 -0.44388 -0.40688 -0.40285 -0.39558 Alpha occ. eigenvalues -- -0.39474 -0.36926 -0.35646 -0.32557 Alpha virt. eigenvalues -- -0.06423 -0.01738 0.01826 0.02569 0.07089 Alpha virt. eigenvalues -- 0.10085 0.10264 0.13318 0.16315 0.17204 Alpha virt. eigenvalues -- 0.19198 0.22364 0.24147 0.24929 0.25960 Alpha virt. eigenvalues -- 0.26797 0.27038 0.29815 0.30035 0.32059 Alpha virt. eigenvalues -- 0.32093 0.33019 0.33744 0.33803 0.35358 Alpha virt. eigenvalues -- 0.37283 0.38445 0.38620 0.40061 0.40307 Alpha virt. eigenvalues -- 0.40847 0.41741 0.42370 0.44713 0.45216 Alpha virt. eigenvalues -- 0.46380 0.47515 0.49138 0.50452 0.51380 Alpha virt. eigenvalues -- 0.52189 0.53470 0.54733 0.57827 0.58395 Alpha virt. eigenvalues -- 0.60556 0.61150 0.61720 0.63325 0.63573 Alpha virt. eigenvalues -- 0.66859 0.67971 0.70671 0.70724 0.72080 Alpha virt. eigenvalues -- 0.73289 0.73305 0.74134 0.75973 0.77007 Alpha virt. eigenvalues -- 0.77891 0.80552 0.80988 0.81445 0.86835 Alpha virt. eigenvalues -- 0.87187 0.88739 0.89038 0.90296 0.92427 Alpha virt. eigenvalues -- 0.94600 0.96924 0.97100 1.00070 1.01828 Alpha virt. eigenvalues -- 1.02141 1.05640 1.05777 1.06649 1.09761 Alpha virt. eigenvalues -- 1.12835 1.13281 1.15274 1.15616 1.18571 Alpha virt. eigenvalues -- 1.24391 1.24508 1.25839 1.26824 1.27534 Alpha virt. eigenvalues -- 1.31107 1.31663 1.32987 1.35663 1.38764 Alpha virt. eigenvalues -- 1.39179 1.44111 1.45409 1.47607 1.47769 Alpha virt. eigenvalues -- 1.48348 1.50391 1.50710 1.52185 1.52469 Alpha virt. eigenvalues -- 1.53315 1.56538 1.57694 1.60221 1.61204 Alpha virt. eigenvalues -- 1.65477 1.68016 1.68583 1.69517 1.72095 Alpha virt. eigenvalues -- 1.73625 1.77602 1.77621 1.79997 1.80244 Alpha virt. eigenvalues -- 1.82934 1.84986 1.88381 1.91149 1.91283 Alpha virt. eigenvalues -- 1.93373 1.95412 1.96661 2.00604 2.02273 Alpha virt. eigenvalues -- 2.03090 2.06243 2.11459 2.14037 2.15380 Alpha virt. eigenvalues -- 2.17223 2.20331 2.22736 2.22939 2.25821 Alpha virt. eigenvalues -- 2.26292 2.26480 2.29384 2.31649 2.34749 Alpha virt. eigenvalues -- 2.37139 2.38849 2.39799 2.41517 2.44615 Alpha virt. eigenvalues -- 2.48804 2.51535 2.51585 2.52885 2.53069 Alpha virt. eigenvalues -- 2.62322 2.63215 2.63225 2.68597 2.69427 Alpha virt. eigenvalues -- 2.70594 2.71662 2.73927 2.74182 2.76989 Alpha virt. eigenvalues -- 2.77454 2.80334 2.80863 2.83267 2.83733 Alpha virt. eigenvalues -- 2.88520 2.90764 2.91412 2.92051 2.96037 Alpha virt. eigenvalues -- 2.97626 2.98080 3.01165 3.02298 3.02618 Alpha virt. eigenvalues -- 3.03430 3.05602 3.06888 3.08259 3.09406 Alpha virt. eigenvalues -- 3.10265 3.11888 3.12933 3.13511 3.14971 Alpha virt. eigenvalues -- 3.16863 3.18018 3.27530 3.27819 3.27866 Alpha virt. eigenvalues -- 3.28458 3.31286 3.33400 3.33986 3.35427 Alpha virt. eigenvalues -- 3.36046 3.39390 3.39571 3.43495 3.49931 Alpha virt. eigenvalues -- 3.50702 3.54787 3.59347 3.60156 3.61688 Alpha virt. eigenvalues -- 3.62316 3.70030 3.70674 3.71690 3.74297 Alpha virt. eigenvalues -- 3.74349 3.75254 3.76760 3.77416 3.79103 Alpha virt. eigenvalues -- 3.80205 3.80570 3.81468 3.84228 3.89743 Alpha virt. eigenvalues -- 3.91686 3.93664 3.95861 3.98438 3.99923 Alpha virt. eigenvalues -- 4.04653 4.05613 4.07082 4.07366 4.09282 Alpha virt. eigenvalues -- 4.12446 4.14261 4.15804 4.16632 4.20007 Alpha virt. eigenvalues -- 4.21348 4.23117 4.24866 4.26008 4.26267 Alpha virt. eigenvalues -- 4.26967 4.28301 4.30104 4.32160 4.37086 Alpha virt. eigenvalues -- 4.38231 4.44158 4.47874 4.54070 4.58402 Alpha virt. eigenvalues -- 4.60065 4.62641 4.63887 4.64653 4.67536 Alpha virt. eigenvalues -- 4.67806 4.71994 4.73054 4.76026 4.80536 Alpha virt. eigenvalues -- 4.83147 4.84274 4.87483 4.91555 4.93911 Alpha virt. eigenvalues -- 5.00104 5.00526 5.05119 5.07318 5.09633 Alpha virt. eigenvalues -- 5.14363 5.15937 5.16722 5.22847 5.25073 Alpha virt. eigenvalues -- 5.26929 5.34125 5.35479 5.40517 5.51384 Alpha virt. eigenvalues -- 5.56040 5.60060 5.62845 5.63830 5.73889 Alpha virt. eigenvalues -- 5.80867 5.91858 5.94264 6.02868 6.18003 Alpha virt. eigenvalues -- 6.24375 6.29114 6.35381 6.39846 6.42957 Alpha virt. eigenvalues -- 6.47771 6.51502 6.53717 6.67507 6.85058 Alpha virt. eigenvalues -- 6.87660 6.89327 7.06819 7.17926 7.19912 Alpha virt. eigenvalues -- 7.56945 8.34310 9.51631 11.69380 12.36502 Alpha virt. eigenvalues -- 12.74839 13.05916 13.83444 13.89794 15.33695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098010 0.397234 -0.062790 -0.026074 -0.042579 0.435698 2 C 0.397234 5.097835 0.454770 -0.070208 -0.036685 -0.086276 3 C -0.062790 0.454770 4.996472 0.482766 -0.056149 -0.028036 4 C -0.026074 -0.070208 0.482766 4.942288 0.468884 -0.091952 5 C -0.042579 -0.036685 -0.056149 0.468884 4.983616 0.442587 6 C 0.435698 -0.086276 -0.028036 -0.091952 0.442587 5.270379 7 N -0.052572 0.002713 -0.000206 0.002911 -0.054637 0.319107 8 O 0.006120 0.000115 -0.000008 0.003159 0.034922 -0.137917 9 O 0.036013 0.004171 0.000101 -0.000070 0.006306 -0.139557 10 H 0.004770 -0.000946 0.004970 -0.034104 0.419771 -0.040123 11 H -0.001220 0.006230 -0.049914 0.434173 -0.047806 0.007542 12 H 0.009465 -0.052600 0.425026 -0.039856 0.006671 -0.002151 13 Br -0.078855 0.314213 -0.076170 0.008575 -0.000215 0.010458 14 H 0.405587 -0.038894 0.006905 -0.001563 0.004583 -0.028053 7 8 9 10 11 12 1 C -0.052572 0.006120 0.036013 0.004770 -0.001220 0.009465 2 C 0.002713 0.000115 0.004171 -0.000946 0.006230 -0.052600 3 C -0.000206 -0.000008 0.000101 0.004970 -0.049914 0.425026 4 C 0.002911 0.003159 -0.000070 -0.034104 0.434173 -0.039856 5 C -0.054637 0.034922 0.006306 0.419771 -0.047806 0.006671 6 C 0.319107 -0.137917 -0.139557 -0.040123 0.007542 -0.002151 7 N 5.438381 0.500418 0.501226 -0.007951 -0.000107 0.000018 8 O 0.500418 7.968603 -0.115335 0.016759 -0.000012 -0.000001 9 O 0.501226 -0.115335 7.965531 0.000637 0.000007 -0.000001 10 H -0.007951 0.016759 0.000637 0.483508 -0.006873 -0.000128 11 H -0.000107 -0.000012 0.000007 -0.006873 0.545081 -0.007069 12 H 0.000018 -0.000001 -0.000001 -0.000128 -0.007069 0.516502 13 Br -0.000203 0.000005 0.000004 0.000045 -0.000260 -0.001312 14 H -0.008128 0.000643 0.016886 -0.000214 0.000037 -0.000041 13 14 1 C -0.078855 0.405587 2 C 0.314213 -0.038894 3 C -0.076170 0.006905 4 C 0.008575 -0.001563 5 C -0.000215 0.004583 6 C 0.010458 -0.028053 7 N -0.000203 -0.008128 8 O 0.000005 0.000643 9 O 0.000004 0.016886 10 H 0.000045 -0.000214 11 H -0.000260 0.000037 12 H -0.001312 -0.000041 13 Br 34.888385 -0.002570 14 H -0.002570 0.455788 Mulliken charges: 1 1 C -0.128807 2 C 0.008329 3 C -0.097737 4 C -0.078929 5 C -0.129270 6 C 0.068294 7 N 0.359029 8 O -0.277470 9 O -0.275919 10 H 0.159877 11 H 0.120191 12 H 0.145476 13 Br -0.062098 14 H 0.189034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060227 2 C 0.008329 3 C 0.047739 4 C 0.041262 5 C 0.030607 6 C 0.068294 7 N 0.359029 8 O -0.277470 9 O -0.275919 13 Br -0.062098 Electronic spatial extent (au): = 2400.2738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2264 Y= -3.9102 Z= 0.0000 Tot= 3.9168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.5199 YY= -74.3018 ZZ= -70.4112 XY= 9.8427 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5577 YY= -2.2242 ZZ= 1.6664 XY= 9.8427 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.4602 YYY= -57.6692 ZZZ= 0.0000 XYY= 35.5706 XXY= -30.0141 XXZ= 0.0000 XZZ= 19.0461 YZZ= 2.4059 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1570.8943 YYYY= -1126.0667 ZZZZ= -75.0726 XXXY= 382.4113 XXXZ= 0.0000 YYYX= 379.8317 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -479.7801 XXZZ= -278.4062 YYZZ= -188.0112 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 93.4190 N-N= 7.132914884451D+02 E-N=-8.596945161574D+03 KE= 3.005030731026D+03 Symmetry A' KE= 2.613952028191D+03 Symmetry A" KE= 3.910787028348D+02 B after Tr= -0.007975 0.000000 -0.001198 Rot= 1.000000 0.000000 0.000180 0.000000 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 Br,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.38375432 B2=1.38806818 B3=1.38745772 B4=1.38579595 B5=1.3826344 B6=1.47935106 B7=1.2093364 B8=1.20920171 B9=1.07877727 B10=1.08070508 B11=1.08050218 B12=1.88853226 B13=1.0788917 A1=121.17155811 A2=119.57959084 A3=120.58024104 A4=117.50966697 A5=118.1296771 A6=117.29096499 A7=117.43130807 A8=122.24593733 A9=119.58077874 A10=119.81830344 A11=119.3130217 A12=122.17181354 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. 1\1\GINC-COMPUTE-0-45\FOpt\RM062X\CC-pVTZ\C6H4Br1N1O2\ZDANOVSKAIA\25-M ay-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. m-Br Nitrob enzene Opt+Vib\\0,1\C,0.0040240516,0.,0.0015273215\C,0.0052035769,0.,1 .3852811359\C,1.1934762825,0.,2.1027358381\C,2.403462897,0.,1.42378714 8\C,2.434480974,0.,0.038338375\C,1.2297831835,0.,-0.6381541878\N,1.244 5303069,0.,-2.1174317385\O,2.3247290548,0.,-2.661182773\O,0.1768931246 ,0.,-2.6851637456\H,3.3595284368,0.,-0.5166819846\H,3.3286252544,0.,1. 9823550419\H,1.1688793274,0.,3.18295801\Br,-1.6407285594,0.,2.31127330 45\H,-0.9096987989,0.,-0.5721606201\\Version=EM64L-G09RevD.01\State=1- A'\HF=-3010.373598\RMSD=6.021e-09\RMSF=4.653e-05\Dipole=0.4941317,0.,1 .4596113\Quadrupole=5.2102811,1.2389509,-6.449232,0.,4.5423861,0.\PG=C S [SG(C6H4Br1N1O2)]\\@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 1 hours 55 minutes 37.5 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 12:04:48 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-5066/567387/Gau-7911.chk" ---------------------------- 5. m-Br Nitrobenzene Opt+Vib ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0042194576,0.,0.0014470437 C,0,0.0053989829,0.,1.3852008581 C,0,1.1936716884,0.,2.1026555603 C,0,2.403658303,0.,1.4237068702 C,0,2.4346763799,0.,0.0382580972 C,0,1.2299785895,0.,-0.6382344656 N,0,1.2447257129,0.,-2.1175120163 O,0,2.3249244608,0.,-2.6612630507 O,0,0.1770885306,0.,-2.6852440234 H,0,3.3597238427,0.,-0.5167622624 H,0,3.3288206604,0.,1.9822747641 H,0,1.1690747334,0.,3.1828777322 Br,0,-1.6405331534,0.,2.3111930267 H,0,-0.9095033929,0.,-0.5722408979 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3826 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0789 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3881 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.8885 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3875 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0805 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3858 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0807 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0788 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4794 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2093 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2092 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.5097 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.1718 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.3185 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1716 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.313 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.5154 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5796 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.8183 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.6021 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5802 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.5808 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.839 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.0336 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 122.2459 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 119.7204 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 123.1253 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 118.1297 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.745 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 117.291 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 117.4313 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 125.2777 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,9) 180.0 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 0.004219 0.000000 0.001447 2 6 0 0.005399 0.000000 1.385201 3 6 0 1.193672 0.000000 2.102656 4 6 0 2.403658 0.000000 1.423707 5 6 0 2.434676 0.000000 0.038258 6 6 0 1.229979 0.000000 -0.638234 7 7 0 1.244726 0.000000 -2.117512 8 8 0 2.324924 0.000000 -2.661263 9 8 0 0.177089 0.000000 -2.685244 10 1 0 3.359724 0.000000 -0.516762 11 1 0 3.328821 0.000000 1.982275 12 1 0 1.169075 0.000000 3.182878 13 35 0 -1.640533 0.000000 2.311193 14 1 0 -0.909503 0.000000 -0.572241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383754 0.000000 3 C 2.414513 1.388068 0.000000 4 C 2.789288 2.398568 1.387458 0.000000 5 C 2.430736 2.777705 2.408699 1.385796 0.000000 6 C 1.382634 2.365140 2.741130 2.372578 1.381644 7 N 2.455370 3.715498 4.220476 3.726038 2.462382 8 O 3.532095 4.664126 4.896392 4.085729 2.701751 9 O 2.692247 4.074064 4.894632 4.673445 3.537537 10 H 3.395284 3.856029 3.398990 2.163211 1.078777 11 H 3.869968 3.376630 2.138540 1.080705 2.139788 12 H 3.387977 2.141444 1.080502 2.149158 3.389746 13 Br 2.835514 1.888532 2.841866 4.140425 4.666215 14 H 1.078892 2.160700 3.402707 3.867926 3.399448 6 7 8 9 10 6 C 0.000000 7 N 1.479351 0.000000 8 O 2.300337 1.209336 0.000000 9 O 2.301918 1.209202 2.147970 0.000000 10 H 2.133207 2.652474 2.381112 3.851166 0.000000 11 H 3.357411 4.599098 4.750816 5.631975 2.499228 12 H 3.821598 5.300930 5.957346 5.951377 4.299567 13 Br 4.115697 5.285655 6.360045 5.316778 5.744554 14 H 2.140500 2.651144 3.850394 2.376019 4.269588 11 12 13 14 11 H 0.000000 12 H 2.471022 0.000000 13 Br 4.980227 2.941722 0.000000 14 H 4.948630 4.292016 2.974659 0.000000 Stoichiometry C6H4BrNO2 Framework group CS[SG(C6H4BrNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.584561 0.000000 2 6 0 0.517624 -0.698732 0.000000 3 6 0 -0.315053 -1.809309 0.000000 4 6 0 -1.691321 -1.633448 0.000000 5 6 0 -2.239430 -0.360653 0.000000 6 6 0 -1.376170 0.718106 0.000000 7 7 0 -1.944367 2.083987 0.000000 8 8 0 -3.149630 2.183162 0.000000 9 8 0 -1.167403 3.010538 0.000000 10 1 0 -3.305080 -0.192870 0.000000 11 1 0 -2.339634 -2.498094 0.000000 12 1 0 0.112685 -2.801541 0.000000 13 35 0 2.390655 -0.940203 0.000000 14 1 0 0.632040 1.458937 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1408209 0.4856523 0.3958520 Standard basis: CC-pVTZ (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 130 symmetry adapted cartesian basis functions of A" symmetry. There are 249 symmetry adapted basis functions of A' symmetry. There are 120 symmetry adapted basis functions of A" symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 713.2914884451 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 369 RedAO= T EigKep= 4.79D-05 NBF= 249 120 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 249 120 Initial guess from the checkpoint file: "/scratch/webmo-5066/567387/Gau-7911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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) = -3010.37359799 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 369 NBasis= 369 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 369 NOA= 49 NOB= 49 NVA= 320 NVB= 320 **** Warning!!: The largest alpha MO coefficient is 0.35123094D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 15 passes. Estimated number of processors is: 3 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 44 vectors produced by pass 0 Test12= 3.48D-14 2.22D-09 XBig12= 1.01D+02 4.40D+00. AX will form 24 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 42 vectors produced by pass 1 Test12= 3.48D-14 2.22D-09 XBig12= 2.15D+01 1.40D+00. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 42 vectors produced by pass 2 Test12= 3.48D-14 2.22D-09 XBig12= 4.54D-01 1.34D-01. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 42 vectors produced by pass 3 Test12= 3.48D-14 2.22D-09 XBig12= 6.97D-03 8.74D-03. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 42 vectors produced by pass 4 Test12= 3.48D-14 2.22D-09 XBig12= 9.03D-05 1.00D-03. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 42 vectors produced by pass 5 Test12= 3.48D-14 2.22D-09 XBig12= 6.53D-07 1.12D-04. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 40 vectors produced by pass 6 Test12= 3.48D-14 2.22D-09 XBig12= 3.37D-09 7.39D-06. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 21 vectors produced by pass 7 Test12= 3.48D-14 2.22D-09 XBig12= 1.44D-11 4.05D-07. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 3.48D-14 2.22D-09 XBig12= 5.90D-14 2.85D-08. 2 vectors produced by pass 9 Test12= 3.48D-14 2.22D-09 XBig12= 1.00D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 320 with 45 vectors. Isotropic polarizability for W= 0.000000 97.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.39591 -63.38387 -57.20435 -57.20199 -57.20189 Alpha occ. eigenvalues -- -19.67232 -19.67225 -15.01239 -10.63250 -10.62615 Alpha occ. eigenvalues -- -10.59097 -10.58875 -10.58644 -10.58509 -9.04827 Alpha occ. eigenvalues -- -6.87140 -6.86241 -6.86213 -2.90530 -2.90204 Alpha occ. eigenvalues -- -2.90173 -2.89346 -2.89346 -1.38656 -1.19964 Alpha occ. eigenvalues -- -1.02684 -0.94601 -0.91361 -0.85332 -0.81452 Alpha occ. eigenvalues -- -0.72896 -0.69570 -0.66035 -0.64335 -0.61894 Alpha occ. eigenvalues -- -0.60721 -0.57005 -0.54647 -0.51718 -0.49645 Alpha occ. eigenvalues -- -0.47336 -0.44388 -0.40688 -0.40285 -0.39558 Alpha occ. eigenvalues -- -0.39474 -0.36926 -0.35646 -0.32557 Alpha virt. eigenvalues -- -0.06423 -0.01738 0.01826 0.02569 0.07089 Alpha virt. eigenvalues -- 0.10085 0.10264 0.13318 0.16315 0.17204 Alpha virt. eigenvalues -- 0.19198 0.22364 0.24147 0.24929 0.25960 Alpha virt. eigenvalues -- 0.26797 0.27038 0.29815 0.30035 0.32059 Alpha virt. eigenvalues -- 0.32093 0.33019 0.33744 0.33803 0.35358 Alpha virt. eigenvalues -- 0.37283 0.38445 0.38620 0.40061 0.40307 Alpha virt. eigenvalues -- 0.40847 0.41741 0.42370 0.44713 0.45216 Alpha virt. eigenvalues -- 0.46380 0.47515 0.49138 0.50452 0.51380 Alpha virt. eigenvalues -- 0.52189 0.53470 0.54733 0.57827 0.58395 Alpha virt. eigenvalues -- 0.60556 0.61150 0.61720 0.63325 0.63573 Alpha virt. eigenvalues -- 0.66859 0.67971 0.70671 0.70724 0.72080 Alpha virt. eigenvalues -- 0.73289 0.73305 0.74134 0.75973 0.77007 Alpha virt. eigenvalues -- 0.77891 0.80552 0.80988 0.81445 0.86835 Alpha virt. eigenvalues -- 0.87187 0.88739 0.89038 0.90296 0.92427 Alpha virt. eigenvalues -- 0.94600 0.96924 0.97100 1.00070 1.01828 Alpha virt. eigenvalues -- 1.02141 1.05640 1.05777 1.06649 1.09761 Alpha virt. eigenvalues -- 1.12835 1.13281 1.15274 1.15616 1.18571 Alpha virt. eigenvalues -- 1.24391 1.24508 1.25839 1.26824 1.27534 Alpha virt. eigenvalues -- 1.31107 1.31663 1.32987 1.35663 1.38764 Alpha virt. eigenvalues -- 1.39179 1.44111 1.45409 1.47607 1.47769 Alpha virt. eigenvalues -- 1.48348 1.50391 1.50710 1.52185 1.52469 Alpha virt. eigenvalues -- 1.53315 1.56538 1.57694 1.60221 1.61204 Alpha virt. eigenvalues -- 1.65477 1.68016 1.68583 1.69517 1.72095 Alpha virt. eigenvalues -- 1.73625 1.77602 1.77621 1.79997 1.80244 Alpha virt. eigenvalues -- 1.82934 1.84986 1.88381 1.91149 1.91283 Alpha virt. eigenvalues -- 1.93373 1.95412 1.96661 2.00604 2.02273 Alpha virt. eigenvalues -- 2.03090 2.06243 2.11459 2.14037 2.15380 Alpha virt. eigenvalues -- 2.17223 2.20331 2.22736 2.22940 2.25821 Alpha virt. eigenvalues -- 2.26292 2.26480 2.29384 2.31649 2.34749 Alpha virt. eigenvalues -- 2.37139 2.38849 2.39799 2.41517 2.44615 Alpha virt. eigenvalues -- 2.48804 2.51535 2.51585 2.52885 2.53069 Alpha virt. eigenvalues -- 2.62322 2.63215 2.63225 2.68597 2.69427 Alpha virt. eigenvalues -- 2.70594 2.71662 2.73927 2.74182 2.76989 Alpha virt. eigenvalues -- 2.77454 2.80334 2.80863 2.83267 2.83733 Alpha virt. eigenvalues -- 2.88520 2.90764 2.91412 2.92051 2.96037 Alpha virt. eigenvalues -- 2.97626 2.98080 3.01165 3.02298 3.02618 Alpha virt. eigenvalues -- 3.03430 3.05602 3.06888 3.08259 3.09406 Alpha virt. eigenvalues -- 3.10265 3.11888 3.12933 3.13511 3.14971 Alpha virt. eigenvalues -- 3.16863 3.18018 3.27530 3.27819 3.27866 Alpha virt. eigenvalues -- 3.28458 3.31286 3.33400 3.33986 3.35427 Alpha virt. eigenvalues -- 3.36046 3.39390 3.39571 3.43495 3.49931 Alpha virt. eigenvalues -- 3.50702 3.54787 3.59347 3.60156 3.61688 Alpha virt. eigenvalues -- 3.62316 3.70030 3.70674 3.71690 3.74297 Alpha virt. eigenvalues -- 3.74349 3.75254 3.76760 3.77416 3.79103 Alpha virt. eigenvalues -- 3.80205 3.80570 3.81468 3.84228 3.89743 Alpha virt. eigenvalues -- 3.91686 3.93664 3.95861 3.98438 3.99923 Alpha virt. eigenvalues -- 4.04653 4.05613 4.07082 4.07366 4.09282 Alpha virt. eigenvalues -- 4.12446 4.14261 4.15804 4.16632 4.20007 Alpha virt. eigenvalues -- 4.21349 4.23117 4.24866 4.26008 4.26267 Alpha virt. eigenvalues -- 4.26967 4.28301 4.30104 4.32160 4.37086 Alpha virt. eigenvalues -- 4.38231 4.44158 4.47874 4.54070 4.58402 Alpha virt. eigenvalues -- 4.60065 4.62641 4.63887 4.64653 4.67536 Alpha virt. eigenvalues -- 4.67806 4.71994 4.73054 4.76026 4.80536 Alpha virt. eigenvalues -- 4.83147 4.84274 4.87483 4.91555 4.93911 Alpha virt. eigenvalues -- 5.00104 5.00526 5.05119 5.07318 5.09633 Alpha virt. eigenvalues -- 5.14363 5.15937 5.16722 5.22847 5.25073 Alpha virt. eigenvalues -- 5.26929 5.34125 5.35479 5.40517 5.51384 Alpha virt. eigenvalues -- 5.56040 5.60060 5.62845 5.63830 5.73889 Alpha virt. eigenvalues -- 5.80867 5.91858 5.94264 6.02868 6.18003 Alpha virt. eigenvalues -- 6.24375 6.29114 6.35381 6.39846 6.42957 Alpha virt. eigenvalues -- 6.47771 6.51502 6.53717 6.67507 6.85058 Alpha virt. eigenvalues -- 6.87660 6.89327 7.06820 7.17926 7.19912 Alpha virt. eigenvalues -- 7.56945 8.34310 9.51631 11.69380 12.36502 Alpha virt. eigenvalues -- 12.74839 13.05916 13.83444 13.89794 15.33695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098011 0.397234 -0.062790 -0.026074 -0.042579 0.435698 2 C 0.397234 5.097834 0.454770 -0.070208 -0.036685 -0.086276 3 C -0.062790 0.454770 4.996471 0.482766 -0.056149 -0.028036 4 C -0.026074 -0.070208 0.482766 4.942287 0.468884 -0.091952 5 C -0.042579 -0.036685 -0.056149 0.468884 4.983616 0.442587 6 C 0.435698 -0.086276 -0.028036 -0.091952 0.442587 5.270378 7 N -0.052572 0.002713 -0.000206 0.002911 -0.054637 0.319107 8 O 0.006120 0.000115 -0.000008 0.003159 0.034922 -0.137917 9 O 0.036013 0.004171 0.000101 -0.000070 0.006306 -0.139557 10 H 0.004770 -0.000946 0.004970 -0.034104 0.419771 -0.040123 11 H -0.001220 0.006230 -0.049914 0.434173 -0.047806 0.007542 12 H 0.009465 -0.052600 0.425026 -0.039856 0.006671 -0.002151 13 Br -0.078855 0.314213 -0.076170 0.008575 -0.000215 0.010458 14 H 0.405587 -0.038894 0.006905 -0.001563 0.004583 -0.028054 7 8 9 10 11 12 1 C -0.052572 0.006120 0.036013 0.004770 -0.001220 0.009465 2 C 0.002713 0.000115 0.004171 -0.000946 0.006230 -0.052600 3 C -0.000206 -0.000008 0.000101 0.004970 -0.049914 0.425026 4 C 0.002911 0.003159 -0.000070 -0.034104 0.434173 -0.039856 5 C -0.054637 0.034922 0.006306 0.419771 -0.047806 0.006671 6 C 0.319107 -0.137917 -0.139557 -0.040123 0.007542 -0.002151 7 N 5.438381 0.500417 0.501226 -0.007951 -0.000107 0.000018 8 O 0.500417 7.968604 -0.115335 0.016759 -0.000012 -0.000001 9 O 0.501226 -0.115335 7.965531 0.000637 0.000007 -0.000001 10 H -0.007951 0.016759 0.000637 0.483508 -0.006873 -0.000128 11 H -0.000107 -0.000012 0.000007 -0.006873 0.545081 -0.007069 12 H 0.000018 -0.000001 -0.000001 -0.000128 -0.007069 0.516502 13 Br -0.000203 0.000005 0.000004 0.000045 -0.000260 -0.001312 14 H -0.008128 0.000643 0.016886 -0.000214 0.000037 -0.000041 13 14 1 C -0.078855 0.405587 2 C 0.314213 -0.038894 3 C -0.076170 0.006905 4 C 0.008575 -0.001563 5 C -0.000215 0.004583 6 C 0.010458 -0.028054 7 N -0.000203 -0.008128 8 O 0.000005 0.000643 9 O 0.000004 0.016886 10 H 0.000045 -0.000214 11 H -0.000260 0.000037 12 H -0.001312 -0.000041 13 Br 34.888385 -0.002570 14 H -0.002570 0.455788 Mulliken charges: 1 1 C -0.128808 2 C 0.008330 3 C -0.097737 4 C -0.078929 5 C -0.129271 6 C 0.068295 7 N 0.359029 8 O -0.277470 9 O -0.275919 10 H 0.159877 11 H 0.120191 12 H 0.145476 13 Br -0.062099 14 H 0.189034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060227 2 C 0.008330 3 C 0.047739 4 C 0.041262 5 C 0.030606 6 C 0.068295 7 N 0.359029 8 O -0.277470 9 O -0.275919 13 Br -0.062099 APT charges: 1 1 C -0.140201 2 C 0.316989 3 C -0.090481 4 C -0.031684 5 C -0.077173 6 C -0.007435 7 N 1.243598 8 O -0.699411 9 O -0.684756 10 H 0.119114 11 H 0.052507 12 H 0.080526 13 Br -0.213231 14 H 0.131637 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008564 2 C 0.316989 3 C -0.009955 4 C 0.020823 5 C 0.041941 6 C -0.007435 7 N 1.243598 8 O -0.699411 9 O -0.684756 13 Br -0.213231 Electronic spatial extent (au): = 2400.2739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2264 Y= -3.9102 Z= 0.0000 Tot= 3.9168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.5199 YY= -74.3018 ZZ= -70.4112 XY= 9.8427 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5577 YY= -2.2241 ZZ= 1.6665 XY= 9.8427 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.4602 YYY= -57.6692 ZZZ= 0.0000 XYY= 35.5706 XXY= -30.0141 XXZ= 0.0000 XZZ= 19.0461 YZZ= 2.4059 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1570.8949 YYYY= -1126.0668 ZZZZ= -75.0726 XXXY= 382.4115 XXXZ= 0.0000 YYYX= 379.8317 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -479.7802 XXZZ= -278.4062 YYZZ= -188.0112 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 93.4190 N-N= 7.132914884451D+02 E-N=-8.596945162012D+03 KE= 3.005030733311D+03 Symmetry A' KE= 2.613952029912D+03 Symmetry A" KE= 3.910787033992D+02 Exact polarizability: 134.800 -9.917 110.501 0.000 0.000 48.547 Approx polarizability: 177.156 -0.145 145.532 0.000 0.000 70.918 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 1 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- 0.0055 0.0058 0.0072 3.7949 10.2523 23.7686 Low frequencies --- 55.0869 152.5223 155.8728 Diagonal vibrational polarizability: 8.7486973 6.3665009 7.1839892 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 54.9853 152.5155 155.8603 Red. masses -- 13.9821 14.7103 6.0005 Frc consts -- 0.0249 0.2016 0.0859 IR Inten -- 0.2139 1.3832 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.09 -0.25 0.00 0.00 0.00 0.46 2 6 0.00 0.00 -0.05 -0.11 -0.23 0.00 0.00 0.00 0.22 3 6 0.00 0.00 -0.16 -0.12 -0.22 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 -0.20 -0.13 -0.16 0.00 0.00 0.00 -0.11 5 6 0.00 0.00 -0.12 -0.11 -0.14 0.00 0.00 0.00 0.03 6 6 0.00 0.00 -0.05 -0.05 -0.18 0.00 0.00 0.00 0.28 7 7 0.00 0.00 0.02 0.22 -0.08 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.67 0.25 0.19 0.00 0.00 0.00 -0.14 9 8 0.00 0.00 -0.57 0.44 -0.26 0.00 0.00 0.00 -0.19 10 1 0.00 0.00 -0.11 -0.11 -0.11 0.00 0.00 0.00 -0.13 11 1 0.00 0.00 -0.29 -0.15 -0.14 0.00 0.00 0.00 -0.34 12 1 0.00 0.00 -0.20 -0.16 -0.24 0.00 0.00 0.00 -0.29 13 35 0.00 0.00 0.08 -0.08 0.22 0.00 0.00 0.00 -0.06 14 1 0.00 0.00 0.02 -0.06 -0.27 0.00 0.00 0.00 0.61 4 5 6 A" A' A' Frequencies -- 194.2323 307.0589 326.8430 Red. masses -- 4.5008 14.4104 5.8680 Frc consts -- 0.1000 0.8005 0.3693 IR Inten -- 0.7419 1.5594 0.1615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.26 -0.11 0.00 -0.10 0.16 0.00 2 6 0.00 0.00 0.21 -0.04 -0.06 0.00 0.05 0.24 0.00 3 6 0.00 0.00 0.33 -0.15 -0.01 0.00 0.23 0.13 0.00 4 6 0.00 0.00 -0.02 -0.19 0.00 0.00 0.23 -0.11 0.00 5 6 0.00 0.00 -0.33 -0.32 -0.04 0.00 0.02 -0.17 0.00 6 6 0.00 0.00 -0.14 -0.31 -0.05 0.00 -0.13 -0.05 0.00 7 7 0.00 0.00 -0.01 -0.19 0.09 0.00 -0.05 -0.01 0.00 8 8 0.00 0.00 0.09 -0.17 0.40 0.00 -0.03 0.22 0.00 9 8 0.00 0.00 0.05 0.01 -0.07 0.00 0.13 -0.15 0.00 10 1 0.00 0.00 -0.59 -0.34 -0.09 0.00 -0.01 -0.33 0.00 11 1 0.00 0.00 -0.06 -0.13 -0.05 0.00 0.37 -0.21 0.00 12 1 0.00 0.00 0.58 -0.25 -0.05 0.00 0.41 0.21 0.00 13 35 0.00 0.00 -0.05 0.28 -0.04 0.00 -0.06 -0.04 0.00 14 1 0.00 0.00 0.10 -0.35 -0.04 0.00 -0.23 0.25 0.00 7 8 9 A' A" A" Frequencies -- 411.1732 442.1214 511.6736 Red. masses -- 8.9899 3.2428 5.2495 Frc consts -- 0.8955 0.3735 0.8098 IR Inten -- 2.1965 0.6247 4.8113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 0.00 0.00 0.00 0.21 0.00 0.00 -0.02 2 6 0.00 0.23 0.00 0.00 0.00 -0.10 0.00 0.00 0.42 3 6 -0.15 0.34 0.00 0.00 0.00 -0.16 0.00 0.00 -0.10 4 6 -0.18 0.20 0.00 0.00 0.00 0.26 0.00 0.00 -0.08 5 6 -0.19 0.14 0.00 0.00 0.00 -0.10 0.00 0.00 0.21 6 6 -0.02 -0.04 0.00 0.00 0.00 -0.20 0.00 0.00 -0.32 7 7 0.06 -0.24 0.00 0.00 0.00 -0.08 0.00 0.00 -0.16 8 8 0.06 -0.27 0.00 0.00 0.00 0.04 0.00 0.00 0.06 9 8 0.15 -0.33 0.00 0.00 0.00 0.03 0.00 0.00 0.07 10 1 -0.16 0.28 0.00 0.00 0.00 -0.12 0.00 0.00 0.56 11 1 -0.08 0.13 0.00 0.00 0.00 0.61 0.00 0.00 -0.22 12 1 -0.18 0.32 0.00 0.00 0.00 -0.28 0.00 0.00 -0.49 13 35 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.16 0.28 0.00 0.00 0.00 0.57 0.00 0.00 -0.14 10 11 12 A' A' A" Frequencies -- 548.6053 666.9662 693.3617 Red. masses -- 7.4529 7.1032 2.6055 Frc consts -- 1.3216 1.8617 0.7380 IR Inten -- 1.9300 3.2809 12.8414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.00 0.00 -0.18 -0.28 0.00 0.00 0.00 -0.14 2 6 -0.02 0.10 0.00 0.17 -0.14 0.00 0.00 0.00 0.19 3 6 0.04 0.09 0.00 0.22 -0.05 0.00 0.00 0.00 -0.13 4 6 -0.02 -0.10 0.00 0.28 0.40 0.00 0.00 0.00 0.18 5 6 -0.23 -0.18 0.00 -0.15 0.19 0.00 0.00 0.00 -0.14 6 6 -0.18 -0.09 0.00 -0.14 0.07 0.00 0.00 0.00 0.13 7 7 0.23 0.10 0.00 -0.01 0.01 0.00 0.00 0.00 0.06 8 8 0.24 -0.22 0.00 -0.03 -0.09 0.00 0.00 0.00 -0.02 9 8 0.00 0.34 0.00 0.05 -0.05 0.00 0.00 0.00 -0.02 10 1 -0.26 -0.34 0.00 -0.20 -0.14 0.00 0.00 0.00 -0.50 11 1 0.15 -0.23 0.00 0.31 0.38 0.00 0.00 0.00 0.07 12 1 0.12 0.13 0.00 -0.10 -0.18 0.00 0.00 0.00 -0.61 13 35 0.02 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 14 1 -0.44 0.16 0.00 -0.19 -0.27 0.00 0.00 0.00 -0.48 13 14 15 A' A" A" Frequencies -- 756.6367 778.7970 843.6916 Red. masses -- 9.3932 2.9235 1.8285 Frc consts -- 3.1684 1.0447 0.7669 IR Inten -- 55.1187 48.4758 9.7950 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.18 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 2 6 0.39 -0.06 0.00 0.00 0.00 0.10 0.00 0.00 -0.06 3 6 -0.01 0.28 0.00 0.00 0.00 -0.07 0.00 0.00 0.11 4 6 -0.06 0.05 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 5 6 -0.25 -0.06 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 6 6 0.16 -0.35 0.00 0.00 0.00 -0.11 0.00 0.00 -0.14 7 7 0.04 -0.13 0.00 0.00 0.00 0.31 0.00 0.00 0.15 8 8 0.08 0.24 0.00 0.00 0.00 -0.09 0.00 0.00 -0.04 9 8 -0.25 0.06 0.00 0.00 0.00 -0.09 0.00 0.00 -0.04 10 1 -0.21 0.21 0.00 0.00 0.00 0.61 0.00 0.00 -0.32 11 1 0.29 -0.21 0.00 0.00 0.00 0.57 0.00 0.00 -0.67 12 1 -0.21 0.20 0.00 0.00 0.00 0.33 0.00 0.00 -0.56 13 35 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.01 0.00 0.00 0.00 0.21 0.00 0.00 0.26 16 17 18 A' A" A" Frequencies -- 910.6812 952.2114 974.8399 Red. masses -- 9.9700 1.3834 1.4558 Frc consts -- 4.8717 0.7390 0.8151 IR Inten -- 27.1154 3.8499 8.5333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.12 0.00 0.00 0.00 0.11 0.00 0.00 0.12 2 6 -0.27 0.06 0.00 0.00 0.00 -0.06 0.00 0.00 -0.01 3 6 0.04 -0.20 0.00 0.00 0.00 0.10 0.00 0.00 -0.08 4 6 0.10 0.15 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 5 6 0.09 0.09 0.00 0.00 0.00 -0.08 0.00 0.00 0.09 6 6 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 7 7 0.16 -0.36 0.00 0.00 0.00 0.01 0.00 0.00 0.06 8 8 0.33 0.22 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 -0.38 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.09 0.07 0.00 0.00 0.00 0.50 0.00 0.00 -0.50 11 1 -0.18 0.37 0.00 0.00 0.00 0.11 0.00 0.00 -0.03 12 1 0.09 -0.18 0.00 0.00 0.00 -0.52 0.00 0.00 0.45 13 35 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.26 0.19 0.00 0.00 0.00 -0.66 0.00 0.00 -0.72 19 20 21 A' A" A' Frequencies -- 1022.4766 1035.0459 1104.9241 Red. masses -- 6.2626 1.3355 1.7035 Frc consts -- 3.8575 0.8430 1.2253 IR Inten -- 5.8622 0.0745 11.6563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.29 0.00 0.00 0.00 0.02 -0.06 0.03 0.00 2 6 0.10 -0.01 0.00 0.00 0.00 0.00 0.16 0.02 0.00 3 6 -0.13 0.32 0.00 0.00 0.00 -0.07 0.07 -0.11 0.00 4 6 -0.06 -0.07 0.00 0.00 0.00 0.13 -0.09 -0.05 0.00 5 6 0.40 -0.03 0.00 0.00 0.00 -0.09 0.02 0.06 0.00 6 6 -0.04 0.10 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 7 7 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 8 8 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 8 -0.04 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.00 10 1 0.43 0.02 0.00 0.00 0.00 0.50 0.08 0.46 0.00 11 1 -0.13 0.00 0.00 0.00 0.00 -0.75 -0.38 0.16 0.00 12 1 -0.13 0.33 0.00 0.00 0.00 0.40 0.16 -0.09 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.36 -0.25 0.00 0.00 0.00 -0.07 -0.59 0.42 0.00 22 23 24 A' A' A' Frequencies -- 1129.0106 1162.2824 1196.8141 Red. masses -- 1.5555 3.1898 1.2306 Frc consts -- 1.1682 2.5388 1.0386 IR Inten -- 2.8115 53.3051 0.8851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.07 0.00 0.01 -0.03 0.00 2 6 -0.03 0.02 0.00 0.24 -0.02 0.00 -0.05 -0.01 0.00 3 6 0.09 0.01 0.00 0.02 -0.04 0.00 0.05 0.03 0.00 4 6 -0.04 -0.10 0.00 -0.10 -0.09 0.00 -0.05 0.06 0.00 5 6 -0.08 0.09 0.00 -0.05 -0.02 0.00 0.00 -0.04 0.00 6 6 -0.02 0.08 0.00 -0.12 0.28 0.00 0.04 -0.06 0.00 7 7 0.01 -0.01 0.00 0.02 -0.05 0.00 0.00 0.01 0.00 8 8 0.02 0.00 0.00 0.07 0.01 0.00 -0.02 0.00 0.00 9 8 -0.02 -0.02 0.00 -0.05 -0.05 0.00 0.01 0.01 0.00 10 1 -0.02 0.54 0.00 -0.17 -0.73 0.00 -0.05 -0.36 0.00 11 1 0.12 -0.24 0.00 -0.34 0.08 0.00 -0.53 0.42 0.00 12 1 0.57 0.21 0.00 -0.09 -0.10 0.00 0.56 0.25 0.00 13 35 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.32 -0.33 0.00 0.31 -0.10 0.00 0.09 -0.09 0.00 25 26 27 A' A' A' Frequencies -- 1301.9421 1343.4588 1468.0831 Red. masses -- 1.4819 4.4731 13.4825 Frc consts -- 1.4800 4.7567 17.1208 IR Inten -- 2.5558 11.1250 269.1813 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.19 -0.19 0.00 0.04 0.03 0.00 2 6 -0.04 -0.14 0.00 0.01 0.23 0.00 0.00 -0.06 0.00 3 6 -0.01 0.03 0.00 -0.23 -0.10 0.00 -0.04 0.03 0.00 4 6 -0.04 0.02 0.00 0.15 -0.12 0.00 0.06 0.00 0.00 5 6 -0.02 0.02 0.00 0.01 0.25 0.00 0.00 -0.02 0.00 6 6 0.09 0.09 0.00 -0.12 -0.06 0.00 -0.03 -0.11 0.00 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.27 0.63 0.00 8 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.45 -0.11 0.00 9 8 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.23 -0.38 0.00 10 1 -0.07 -0.32 0.00 -0.12 -0.56 0.00 0.03 0.19 0.00 11 1 0.40 -0.31 0.00 -0.02 0.01 0.00 -0.14 0.15 0.00 12 1 0.38 0.19 0.00 0.38 0.16 0.00 0.09 0.09 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.51 0.39 0.00 -0.38 0.21 0.00 0.02 0.06 0.00 28 29 30 A' A' A' Frequencies -- 1481.0980 1515.0204 1661.7872 Red. masses -- 3.0684 2.4088 6.7418 Frc consts -- 3.9658 3.2576 10.9693 IR Inten -- 6.5779 25.1652 2.7274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.00 -0.11 0.09 0.00 -0.17 0.25 0.00 2 6 -0.05 0.19 0.00 0.13 0.03 0.00 0.02 -0.32 0.00 3 6 0.17 -0.02 0.00 -0.09 -0.13 0.00 0.03 0.17 0.00 4 6 -0.13 -0.05 0.00 -0.13 0.13 0.00 0.14 -0.27 0.00 5 6 -0.03 0.12 0.00 0.11 0.04 0.00 0.00 0.40 0.00 6 6 0.24 -0.02 0.00 -0.03 -0.13 0.00 -0.01 -0.21 0.00 7 7 0.00 0.05 0.00 -0.02 0.01 0.00 -0.05 -0.05 0.00 8 8 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 8 -0.02 -0.04 0.00 0.01 0.02 0.00 0.03 0.04 0.00 10 1 -0.14 -0.61 0.00 0.09 -0.25 0.00 -0.13 -0.45 0.00 11 1 0.05 -0.22 0.00 0.52 -0.34 0.00 -0.31 0.05 0.00 12 1 -0.49 -0.32 0.00 0.45 0.08 0.00 -0.18 0.11 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.18 0.00 0.37 -0.26 0.00 0.33 -0.10 0.00 31 32 33 A' A' A' Frequencies -- 1665.9719 1724.6766 3200.6104 Red. masses -- 8.2239 11.9387 1.0913 Frc consts -- 13.4482 20.9229 6.5869 IR Inten -- 176.3665 171.9890 0.3372 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.08 0.00 0.16 0.03 0.00 0.00 0.00 0.00 2 6 -0.16 -0.04 0.00 -0.08 -0.09 0.00 0.00 0.00 0.00 3 6 0.34 0.08 0.00 0.17 0.06 0.00 0.03 -0.08 0.00 4 6 -0.28 0.07 0.00 -0.14 0.02 0.00 0.01 0.02 0.00 5 6 0.17 0.09 0.00 0.14 0.11 0.00 0.00 0.00 0.00 6 6 -0.36 -0.10 0.00 -0.32 -0.14 0.00 0.00 0.00 0.00 7 7 -0.27 -0.11 0.00 0.62 0.26 0.00 0.00 0.00 0.00 8 8 0.15 -0.02 0.00 -0.29 0.01 0.00 0.00 0.00 0.00 9 8 0.09 0.12 0.00 -0.20 -0.21 0.00 0.00 0.00 0.00 10 1 0.16 -0.13 0.00 0.13 -0.17 0.00 0.05 -0.01 0.00 11 1 0.17 -0.29 0.00 0.09 -0.17 0.00 -0.18 -0.24 0.00 12 1 -0.32 -0.21 0.00 -0.15 -0.08 0.00 -0.37 0.87 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.13 0.24 0.00 0.00 0.18 0.00 0.00 0.00 0.00 34 35 36 A' A' A' Frequencies -- 3223.0457 3241.1373 3257.7287 Red. masses -- 1.0926 1.0954 1.0931 Frc consts -- 6.6873 6.7799 6.8350 IR Inten -- 2.4612 6.4366 12.7207 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 0.05 0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.06 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 5 6 0.03 0.00 0.00 -0.08 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.33 0.05 0.00 0.93 -0.14 0.00 0.00 0.00 0.00 11 1 0.54 0.71 0.00 0.19 0.26 0.00 0.01 0.01 0.00 12 1 -0.12 0.27 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.59 -0.80 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 35 and mass 78.91834 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 200.94254 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 843.013623716.117724559.13134 X 0.85165 0.52411 0.00000 Y -0.52411 0.85165 0.00000 Z 0.00000 0.00000 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) 0.10274 0.02331 0.01900 Rotational constants (GHZ): 2.14082 0.48565 0.39585 Zero-point vibrational energy 247730.9 (Joules/Mol) 59.20910 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.11 219.44 224.25 279.46 441.79 (Kelvin) 470.25 591.59 636.11 736.18 789.32 959.61 997.59 1088.63 1120.51 1213.88 1310.27 1370.02 1402.58 1471.11 1489.20 1589.74 1624.39 1672.26 1721.95 1873.20 1932.94 2112.24 2130.97 2179.77 2390.94 2396.96 2481.42 4604.96 4637.24 4663.27 4687.14 Zero-point correction= 0.094356 (Hartree/Particle) Thermal correction to Energy= 0.102443 Thermal correction to Enthalpy= 0.103387 Thermal correction to Gibbs Free Energy= 0.059391 Sum of electronic and zero-point Energies= -3010.279242 Sum of electronic and thermal Energies= -3010.271155 Sum of electronic and thermal Enthalpies= -3010.270211 Sum of electronic and thermal Free Energies= -3010.314207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.284 29.397 92.598 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.798 Rotational 0.889 2.981 31.036 Vibrational 62.507 23.435 19.764 Vibration 1 0.596 1.976 4.630 Vibration 2 0.619 1.900 2.641 Vibration 3 0.620 1.896 2.599 Vibration 4 0.635 1.848 2.187 Vibration 5 0.697 1.660 1.378 Vibration 6 0.711 1.622 1.276 Vibration 7 0.775 1.446 0.922 Vibration 8 0.802 1.378 0.820 Vibration 9 0.867 1.224 0.630 Vibration 10 0.904 1.143 0.547 Q Log10(Q) Ln(Q) Total Bot 0.480882D-27 -27.317962 -62.901932 Total V=0 0.120937D+17 16.082558 37.031458 Vib (Bot) 0.317487D-41 -41.498274 -95.553308 Vib (Bot) 1 0.375770D+01 0.574922 1.323808 Vib (Bot) 2 0.132852D+01 0.123370 0.284069 Vib (Bot) 3 0.129873D+01 0.113517 0.261384 Vib (Bot) 4 0.102882D+01 0.012337 0.028408 Vib (Bot) 5 0.616867D+00 -0.209808 -0.483102 Vib (Bot) 6 0.572776D+00 -0.242015 -0.557261 Vib (Bot) 7 0.429908D+00 -0.366624 -0.844183 Vib (Bot) 8 0.390343D+00 -0.408554 -0.940730 Vib (Bot) 9 0.317864D+00 -0.497758 -1.146131 Vib (Bot) 10 0.286440D+00 -0.542966 -1.250226 Vib (V=0) 0.798446D+02 1.902245 4.380082 Vib (V=0) 1 0.429082D+01 0.632540 1.456478 Vib (V=0) 2 0.191950D+01 0.283188 0.652064 Vib (V=0) 3 0.189165D+01 0.276841 0.637449 Vib (V=0) 4 0.164388D+01 0.215870 0.497059 Vib (V=0) 5 0.129406D+01 0.111953 0.257781 Vib (V=0) 6 0.126031D+01 0.100478 0.231358 Vib (V=0) 7 0.115941D+01 0.064237 0.147911 Vib (V=0) 8 0.113432D+01 0.054737 0.126037 Vib (V=0) 9 0.109248D+01 0.038415 0.088454 Vib (V=0) 10 0.107624D+01 0.031908 0.073470 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111960D+09 8.049063 18.533653 Rotational 0.135285D+07 6.131249 14.117724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032824 0.000000000 -0.000137435 2 6 0.000017164 0.000000000 0.000022228 3 6 0.000008975 0.000000000 -0.000005644 4 6 -0.000056990 0.000000000 0.000061746 5 6 0.000051250 0.000000000 -0.000110232 6 6 0.000013397 0.000000000 0.000115864 7 7 0.000029088 0.000000000 0.000124486 8 8 0.000046834 0.000000000 -0.000045521 9 8 0.000021084 0.000000000 -0.000065294 10 1 -0.000013645 0.000000000 0.000041823 11 1 -0.000021777 0.000000000 0.000027749 12 1 -0.000034000 0.000000000 -0.000009130 13 35 -0.000060259 0.000000000 -0.000010883 14 1 0.000031703 0.000000000 -0.000009756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137435 RMS 0.000046520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067210 RMS 0.000021712 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 --- 0.00363 0.01708 0.01858 0.01971 0.02073 Eigenvalues --- 0.02464 0.02611 0.02858 0.02964 0.03302 Eigenvalues --- 0.10763 0.11110 0.11635 0.12252 0.12406 Eigenvalues --- 0.15813 0.17446 0.18004 0.18884 0.23018 Eigenvalues --- 0.24839 0.25130 0.28197 0.35945 0.36153 Eigenvalues --- 0.36618 0.37055 0.39335 0.40432 0.44361 Eigenvalues --- 0.46755 0.49347 0.49591 0.54010 0.65479 Eigenvalues --- 0.86819 Angle between quadratic step and forces= 21.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008512 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.64D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61492 0.00005 0.00000 0.00011 0.00011 2.61503 R2 2.61280 -0.00002 0.00000 -0.00005 -0.00005 2.61275 R3 2.03881 -0.00003 0.00000 -0.00008 -0.00008 2.03873 R4 2.62307 0.00001 0.00000 0.00002 0.00002 2.62309 R5 3.56881 0.00004 0.00000 0.00017 0.00017 3.56898 R6 2.62192 -0.00002 0.00000 -0.00006 -0.00006 2.62185 R7 2.04185 -0.00001 0.00000 -0.00002 -0.00002 2.04183 R8 2.61877 0.00004 0.00000 0.00012 0.00012 2.61889 R9 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R10 2.61093 -0.00003 0.00000 -0.00009 -0.00009 2.61084 R11 2.03859 -0.00003 0.00000 -0.00009 -0.00009 2.03850 R12 2.79557 -0.00001 0.00000 -0.00001 -0.00001 2.79556 R13 2.28531 0.00004 0.00000 0.00006 0.00006 2.28538 R14 2.28506 0.00004 0.00000 0.00006 0.00006 2.28512 A1 2.05093 -0.00003 0.00000 -0.00018 -0.00018 2.05075 A2 2.13230 0.00001 0.00000 0.00010 0.00010 2.13240 A3 2.09995 0.00002 0.00000 0.00008 0.00008 2.10004 A4 2.11484 -0.00001 0.00000 -0.00003 -0.00003 2.11481 A5 2.08241 0.00001 0.00000 0.00003 0.00003 2.08243 A6 2.08594 0.00000 0.00000 0.00000 0.00000 2.08594 A7 2.08706 0.00001 0.00000 0.00007 0.00007 2.08713 A8 2.09122 -0.00001 0.00000 -0.00003 -0.00003 2.09119 A9 2.10490 -0.00001 0.00000 -0.00004 -0.00004 2.10487 A10 2.10452 0.00001 0.00000 0.00005 0.00005 2.10457 A11 2.08708 -0.00001 0.00000 -0.00006 -0.00006 2.08702 A12 2.09158 0.00000 0.00000 0.00001 0.00001 2.09160 A13 2.06008 -0.00004 0.00000 -0.00024 -0.00024 2.05984 A14 2.13359 0.00002 0.00000 0.00010 0.00010 2.13370 A15 2.08952 0.00002 0.00000 0.00013 0.00013 2.08965 A16 2.14894 0.00006 0.00000 0.00033 0.00033 2.14927 A17 2.06175 -0.00003 0.00000 -0.00017 -0.00017 2.06158 A18 2.07249 -0.00003 0.00000 -0.00015 -0.00015 2.07234 A19 2.04711 0.00004 0.00000 0.00012 0.00012 2.04724 A20 2.04956 0.00003 0.00000 0.00010 0.00010 2.04966 A21 2.18651 -0.00007 0.00000 -0.00022 -0.00022 2.18629 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-5.536084D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3826 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0789 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3881 -DE/DX = 0.0 ! ! R5 R(2,13) 1.8885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3875 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0805 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3858 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3816 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0788 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4794 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2093 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2092 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.5097 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.1718 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.3185 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1716 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.313 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.5154 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5796 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.8183 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.6021 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5802 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.5808 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.839 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.0336 -DE/DX = 0.0 ! ! A14 A(4,5,10) 122.2459 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.7204 -DE/DX = 0.0 ! ! A16 A(1,6,5) 123.1253 -DE/DX = 0.0001 ! ! A17 A(1,6,7) 118.1297 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.745 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.291 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.4313 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.2777 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D26 D(1,6,7,9) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 13:14:37 2016.