Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567402/Gau-29437.inp" -scrdir="/scratch/webmo-5066/567402/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29438. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- 5. di-meta-nitro bromobenzene ----------------------------- 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 N 4 B10 3 A9 2 D8 0 O 11 B11 4 A10 3 D9 0 O 11 B12 4 A11 3 D10 0 H 3 B13 2 A12 1 D11 0 Br 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.39339 B2 1.39335 B3 1.38895 B4 1.3877 B5 1.38896 B6 1.47771 B7 1.23257 B8 1.23287 B9 1.08177 B10 1.47771 B11 1.23255 B12 1.23288 B13 1.08272 B14 1.88752 B15 1.08273 A1 121.32744 A2 117.85665 A3 123.31607 A4 117.86349 A5 118.33807 A6 117.12068 A7 117.18112 A8 121.82554 A9 118.32939 A10 117.1174 A11 117.17617 A12 121.90858 A13 119.33203 A14 121.90125 D1 0.00062 D2 -0.00171 D3 0.00033 D4 179.99959 D5 -179.99627 D6 -0.00884 D7 -179.99901 D8 179.99957 D9 179.99116 D10 0.00323 D11 179.99913 D12 -179.99991 D13 179.99983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 estimate D2E/DX2 ! ! R2 R(1,6) 1.389 estimate D2E/DX2 ! ! R3 R(1,16) 1.0827 estimate D2E/DX2 ! ! R4 R(2,3) 1.3934 estimate D2E/DX2 ! ! R5 R(2,15) 1.8875 estimate D2E/DX2 ! ! R6 R(3,4) 1.3889 estimate D2E/DX2 ! ! R7 R(3,14) 1.0827 estimate D2E/DX2 ! ! R8 R(4,5) 1.3877 estimate D2E/DX2 ! ! R9 R(4,11) 1.4777 estimate D2E/DX2 ! ! R10 R(5,6) 1.3876 estimate D2E/DX2 ! ! R11 R(5,10) 1.0818 estimate D2E/DX2 ! ! R12 R(6,7) 1.4777 estimate D2E/DX2 ! ! R13 R(7,8) 1.2326 estimate D2E/DX2 ! ! R14 R(7,9) 1.2329 estimate D2E/DX2 ! ! R15 R(11,12) 1.2325 estimate D2E/DX2 ! ! R16 R(11,13) 1.2329 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.8635 estimate D2E/DX2 ! ! A2 A(2,1,16) 121.9013 estimate D2E/DX2 ! ! A3 A(6,1,16) 120.2353 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.3274 estimate D2E/DX2 ! ! A5 A(1,2,15) 119.332 estimate D2E/DX2 ! ! A6 A(3,2,15) 119.3405 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.8567 estimate D2E/DX2 ! ! A8 A(2,3,14) 121.9086 estimate D2E/DX2 ! ! A9 A(4,3,14) 120.2348 estimate D2E/DX2 ! ! A10 A(3,4,5) 123.3161 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.3294 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.3545 estimate D2E/DX2 ! ! A13 A(4,5,6) 116.3272 estimate D2E/DX2 ! ! A14 A(4,5,10) 121.8255 estimate D2E/DX2 ! ! A15 A(6,5,10) 121.8473 estimate D2E/DX2 ! ! A16 A(1,6,5) 123.3092 estimate D2E/DX2 ! ! A17 A(1,6,7) 118.3381 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.3527 estimate D2E/DX2 ! ! A19 A(6,7,8) 117.1207 estimate D2E/DX2 ! ! A20 A(6,7,9) 117.1811 estimate D2E/DX2 ! ! A21 A(8,7,9) 125.6982 estimate D2E/DX2 ! ! A22 A(4,11,12) 117.1174 estimate D2E/DX2 ! ! A23 A(4,11,13) 117.1762 estimate D2E/DX2 ! ! A24 A(12,11,13) 125.7064 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0003 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -179.9999 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 179.9998 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -0.0004 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0003 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9996 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.9998 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.0001 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0006 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.9991 estimate D2E/DX2 ! ! D11 D(15,2,3,4) -179.9991 estimate D2E/DX2 ! ! D12 D(15,2,3,14) -0.0006 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0017 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9996 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.9998 estimate D2E/DX2 ! ! D16 D(14,3,4,11) 0.001 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0017 estimate D2E/DX2 ! ! D18 D(3,4,5,10) -179.999 estimate D2E/DX2 ! ! D19 D(11,4,5,6) -179.9996 estimate D2E/DX2 ! ! D20 D(11,4,5,10) -0.0003 estimate D2E/DX2 ! ! D21 D(3,4,11,12) 179.9912 estimate D2E/DX2 ! ! D22 D(3,4,11,13) 0.0032 estimate D2E/DX2 ! ! D23 D(5,4,11,12) -0.0076 estimate D2E/DX2 ! ! D24 D(5,4,11,13) -179.9956 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.0007 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 179.9994 estimate D2E/DX2 ! ! D27 D(10,5,6,1) -180.0 estimate D2E/DX2 ! ! D28 D(10,5,6,7) 0.0002 estimate D2E/DX2 ! ! D29 D(1,6,7,8) -179.9963 estimate D2E/DX2 ! ! D30 D(1,6,7,9) -0.0088 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.0036 estimate D2E/DX2 ! ! D32 D(5,6,7,9) 179.991 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.393392 3 6 0 1.190216 0.000000 2.117836 4 6 0 2.383069 0.000013 1.406304 5 6 0 2.443603 -0.000008 0.019929 6 6 0 1.227925 -0.000007 -0.649151 7 7 0 1.240165 -0.000016 -2.126810 8 8 0 2.341831 -0.000094 -2.679593 9 8 0 0.148143 -0.000187 -2.699057 10 1 0 3.386750 -0.000013 -0.509890 11 7 0 3.651636 0.000023 2.164164 12 8 0 4.696577 -0.000134 1.510505 13 8 0 3.572536 -0.000043 3.394508 14 1 0 1.201198 0.000014 3.200499 15 35 0 -1.645533 0.000007 2.318032 16 1 0 -0.919193 -0.000003 -0.572175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393392 0.000000 3 C 2.429371 1.393353 0.000000 4 C 2.767076 2.383104 1.388948 0.000000 5 C 2.443685 2.803141 2.443807 1.387696 0.000000 6 C 1.388955 2.383230 2.767244 2.357807 1.387639 7 N 2.461976 3.732269 4.244940 3.713371 2.461047 8 O 3.558706 4.698231 4.933714 4.086105 2.701439 9 O 2.703120 4.095130 4.928324 4.674279 3.558374 10 H 3.424918 3.884914 3.424865 2.163140 1.081773 11 N 4.244768 3.732095 2.461856 1.477706 2.461115 12 O 4.933504 4.698037 3.558570 2.315854 2.701427 13 O 4.928052 4.094811 2.702839 2.316849 3.558409 14 H 3.418490 2.169911 1.082719 2.148478 3.414616 15 Br 2.842719 1.887522 2.842807 4.130482 4.690663 16 H 1.082728 2.169877 3.418445 3.849586 3.414525 6 7 8 9 10 6 C 0.000000 7 N 1.477709 0.000000 8 O 2.315919 1.232574 0.000000 9 O 2.316904 1.232874 2.193775 0.000000 10 H 2.163312 2.687426 2.408208 3.909095 0.000000 11 N 3.713370 4.922159 5.017725 5.993779 2.687141 12 O 4.086033 5.017653 4.806427 6.197472 2.407829 13 O 4.674225 5.993739 6.197526 6.989850 3.908816 14 H 3.849743 5.327452 5.989702 5.992803 4.306231 15 Br 4.130489 5.299422 6.393382 5.328082 5.772436 16 H 2.148497 2.660773 3.882716 2.379671 4.306393 11 12 13 14 15 11 N 0.000000 12 O 1.232547 0.000000 13 O 1.232884 2.193841 0.000000 14 H 2.660571 3.882494 2.379261 0.000000 15 Br 5.299404 6.393314 5.327950 2.980374 0.000000 16 H 5.327290 5.989526 5.992512 4.327716 2.980078 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367499 -1.214620 0.000035 2 6 0 1.050224 0.000052 0.000013 3 6 0 0.367626 1.214751 0.000011 4 6 0 -1.020860 1.178948 0.000045 5 6 0 -1.752917 0.000053 0.000046 6 6 0 -1.020996 -1.178859 0.000048 7 7 0 -1.755679 -2.460992 0.000062 8 8 0 -2.986892 -2.403086 0.000002 9 8 0 -1.084109 -3.494903 -0.000108 10 1 0 -2.834690 0.000307 0.000057 11 7 0 -1.755386 2.461167 0.000053 12 8 0 -2.986576 2.403341 -0.000086 13 8 0 -1.083596 3.494947 -0.000033 14 1 0 0.888529 2.163930 0.000008 15 35 0 2.937746 -0.000172 -0.000008 16 1 0 0.888443 -2.163786 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6138230 0.4299701 0.2528524 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1033.1059384096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.60D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.87099097 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.41541 -63.40324 -57.22379 -57.22135 -57.22124 Alpha occ. eigenvalues -- -19.69363 -19.69362 -19.69353 -19.69353 -15.03196 Alpha occ. eigenvalues -- -15.03195 -10.66112 -10.65671 -10.65670 -10.62231 Alpha occ. eigenvalues -- -10.62230 -10.62100 -9.06758 -6.89091 -6.88161 Alpha occ. eigenvalues -- -6.88127 -2.92480 -2.92145 -2.92109 -2.91254 Alpha occ. eigenvalues -- -2.91254 -1.38440 -1.38419 -1.20397 -1.20379 Alpha occ. eigenvalues -- -1.05851 -0.96971 -0.96930 -0.88238 -0.84709 Alpha occ. eigenvalues -- -0.84014 -0.72496 -0.71497 -0.68822 -0.65201 Alpha occ. eigenvalues -- -0.64775 -0.64585 -0.64063 -0.62782 -0.62468 Alpha occ. eigenvalues -- -0.59168 -0.54455 -0.51952 -0.51182 -0.48215 Alpha occ. eigenvalues -- -0.42995 -0.42586 -0.41968 -0.41257 -0.41138 Alpha occ. eigenvalues -- -0.40876 -0.40850 -0.38737 -0.38553 -0.34838 Alpha virt. eigenvalues -- -0.09818 -0.08335 -0.02076 -0.00085 0.01604 Alpha virt. eigenvalues -- 0.07367 0.09711 0.10784 0.13345 0.14280 Alpha virt. eigenvalues -- 0.16596 0.18448 0.19322 0.21300 0.22971 Alpha virt. eigenvalues -- 0.24188 0.25336 0.27320 0.27539 0.28197 Alpha virt. eigenvalues -- 0.28682 0.29253 0.30279 0.30666 0.31511 Alpha virt. eigenvalues -- 0.31861 0.35191 0.35525 0.35672 0.36197 Alpha virt. eigenvalues -- 0.36563 0.36824 0.37015 0.37901 0.40490 Alpha virt. eigenvalues -- 0.42044 0.43226 0.44570 0.44727 0.47255 Alpha virt. eigenvalues -- 0.48805 0.48957 0.49158 0.50593 0.51904 Alpha virt. eigenvalues -- 0.53287 0.53885 0.55376 0.57205 0.57824 Alpha virt. eigenvalues -- 0.59228 0.59346 0.60250 0.62545 0.62557 Alpha virt. eigenvalues -- 0.65324 0.65895 0.67538 0.68975 0.68982 Alpha virt. eigenvalues -- 0.70512 0.70656 0.71008 0.71278 0.72093 Alpha virt. eigenvalues -- 0.73328 0.74823 0.75501 0.75577 0.78278 Alpha virt. eigenvalues -- 0.80010 0.81317 0.82497 0.82977 0.84179 Alpha virt. eigenvalues -- 0.84819 0.86496 0.89455 0.89595 0.93456 Alpha virt. eigenvalues -- 0.95378 0.95396 0.96750 0.97353 0.97519 Alpha virt. eigenvalues -- 0.99400 1.00345 1.01681 1.02821 1.05580 Alpha virt. eigenvalues -- 1.07160 1.08653 1.10860 1.11097 1.14413 Alpha virt. eigenvalues -- 1.14978 1.17080 1.21099 1.21902 1.23217 Alpha virt. eigenvalues -- 1.24453 1.25371 1.26251 1.31718 1.31986 Alpha virt. eigenvalues -- 1.36554 1.39685 1.39860 1.43707 1.44926 Alpha virt. eigenvalues -- 1.46780 1.48474 1.49015 1.49192 1.49543 Alpha virt. eigenvalues -- 1.49877 1.50363 1.50763 1.53913 1.54053 Alpha virt. eigenvalues -- 1.54208 1.56846 1.57404 1.57793 1.58095 Alpha virt. eigenvalues -- 1.62958 1.66216 1.66231 1.66259 1.66744 Alpha virt. eigenvalues -- 1.69000 1.69479 1.70281 1.74021 1.76000 Alpha virt. eigenvalues -- 1.77632 1.78155 1.78480 1.79385 1.82317 Alpha virt. eigenvalues -- 1.83623 1.85106 1.87437 1.88334 1.89796 Alpha virt. eigenvalues -- 1.93329 1.94566 1.96776 1.97550 2.00544 Alpha virt. eigenvalues -- 2.02183 2.04152 2.07567 2.09495 2.12661 Alpha virt. eigenvalues -- 2.14436 2.18873 2.20072 2.20786 2.21834 Alpha virt. eigenvalues -- 2.22518 2.24134 2.24297 2.25010 2.26107 Alpha virt. eigenvalues -- 2.26261 2.29591 2.29629 2.31843 2.34251 Alpha virt. eigenvalues -- 2.35346 2.40766 2.42358 2.44911 2.46148 Alpha virt. eigenvalues -- 2.47751 2.47796 2.51686 2.51686 2.58825 Alpha virt. eigenvalues -- 2.59910 2.60052 2.60967 2.68421 2.69501 Alpha virt. eigenvalues -- 2.71786 2.73870 2.73978 2.74545 2.74801 Alpha virt. eigenvalues -- 2.76882 2.78306 2.79482 2.81441 2.85187 Alpha virt. eigenvalues -- 2.87609 2.88341 2.88661 2.89318 2.92801 Alpha virt. eigenvalues -- 2.93210 2.94384 2.96331 2.98199 3.00251 Alpha virt. eigenvalues -- 3.01266 3.01723 3.04786 3.06387 3.06793 Alpha virt. eigenvalues -- 3.09126 3.09264 3.09589 3.10596 3.13709 Alpha virt. eigenvalues -- 3.15640 3.16232 3.16999 3.18751 3.26643 Alpha virt. eigenvalues -- 3.29292 3.29804 3.30988 3.32168 3.32276 Alpha virt. eigenvalues -- 3.32790 3.34443 3.39538 3.40488 3.40771 Alpha virt. eigenvalues -- 3.42980 3.45046 3.46334 3.51078 3.56812 Alpha virt. eigenvalues -- 3.58524 3.59348 3.62894 3.67928 3.68562 Alpha virt. eigenvalues -- 3.69302 3.70954 3.71152 3.71205 3.72812 Alpha virt. eigenvalues -- 3.74345 3.74803 3.75236 3.76441 3.77621 Alpha virt. eigenvalues -- 3.83253 3.86209 3.88683 3.88900 3.90014 Alpha virt. eigenvalues -- 3.92730 3.93862 3.94601 3.97162 3.98503 Alpha virt. eigenvalues -- 4.01139 4.02564 4.03348 4.05755 4.08276 Alpha virt. eigenvalues -- 4.09232 4.09288 4.11858 4.13845 4.14120 Alpha virt. eigenvalues -- 4.14987 4.17980 4.18085 4.19520 4.19759 Alpha virt. eigenvalues -- 4.21911 4.23285 4.25220 4.25618 4.26146 Alpha virt. eigenvalues -- 4.27327 4.33212 4.37494 4.44145 4.45011 Alpha virt. eigenvalues -- 4.46012 4.46317 4.51826 4.56701 4.57508 Alpha virt. eigenvalues -- 4.58338 4.60296 4.60359 4.61795 4.66697 Alpha virt. eigenvalues -- 4.68751 4.71088 4.71725 4.75346 4.75377 Alpha virt. eigenvalues -- 4.77313 4.79507 4.81361 4.86049 4.86733 Alpha virt. eigenvalues -- 4.90492 4.91411 4.93489 4.99948 5.01672 Alpha virt. eigenvalues -- 5.02319 5.07039 5.08122 5.09985 5.12592 Alpha virt. eigenvalues -- 5.12878 5.13578 5.14638 5.16582 5.17121 Alpha virt. eigenvalues -- 5.19173 5.22490 5.29330 5.29839 5.29996 Alpha virt. eigenvalues -- 5.32535 5.33937 5.43361 5.45595 5.48804 Alpha virt. eigenvalues -- 5.53551 5.55808 5.57038 5.58589 5.62146 Alpha virt. eigenvalues -- 5.66636 5.75017 5.82248 5.87848 5.89935 Alpha virt. eigenvalues -- 5.96998 6.04573 6.20170 6.20243 6.25914 Alpha virt. eigenvalues -- 6.25938 6.27357 6.27694 6.33003 6.34040 Alpha virt. eigenvalues -- 6.37881 6.39829 6.39982 6.40088 6.42194 Alpha virt. eigenvalues -- 6.47957 6.48946 6.58902 6.62177 6.78028 Alpha virt. eigenvalues -- 6.80139 6.80497 6.80565 6.82142 6.82254 Alpha virt. eigenvalues -- 7.00184 7.02605 7.11970 7.12871 7.15027 Alpha virt. eigenvalues -- 7.15960 7.45650 7.47754 8.16439 9.40557 Alpha virt. eigenvalues -- 9.53604 11.44646 11.80711 12.30633 12.51188 Alpha virt. eigenvalues -- 13.15487 13.28173 13.43609 13.82011 15.05643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093597 0.406346 -0.078508 -0.028188 -0.057233 0.445115 2 C 0.406346 5.163843 0.406332 -0.104477 -0.033410 -0.104477 3 C -0.078508 0.406332 5.093532 0.445158 -0.057228 -0.028160 4 C -0.028188 -0.104477 0.445158 5.326756 0.409949 -0.131844 5 C -0.057233 -0.033410 -0.057228 0.409949 5.083192 0.409937 6 C 0.445115 -0.104477 -0.028160 -0.131844 0.409937 5.326680 7 N -0.051701 0.002205 -0.000298 0.003808 -0.050466 0.302190 8 O 0.006373 0.000078 0.000150 0.004901 0.032473 -0.127152 9 O 0.036078 0.004654 0.000095 0.000104 0.005251 -0.129850 10 H 0.004624 -0.001411 0.004623 -0.025558 0.394146 -0.025555 11 N -0.000298 0.002206 -0.051717 0.302189 -0.050450 0.003807 12 O 0.000149 0.000078 0.006372 -0.127131 0.032427 0.004899 13 O 0.000095 0.004655 0.036072 -0.129870 0.005247 0.000103 14 H 0.006930 -0.035758 0.402129 -0.027132 0.005275 -0.001804 15 Br -0.076482 0.323447 -0.076464 0.010011 0.000249 0.010014 16 H 0.402131 -0.035760 0.006930 -0.001805 0.005280 -0.027142 7 8 9 10 11 12 1 C -0.051701 0.006373 0.036078 0.004624 -0.000298 0.000149 2 C 0.002205 0.000078 0.004654 -0.001411 0.002206 0.000078 3 C -0.000298 0.000150 0.000095 0.004623 -0.051717 0.006372 4 C 0.003808 0.004901 0.000104 -0.025558 0.302189 -0.127131 5 C -0.050466 0.032473 0.005251 0.394146 -0.050450 0.032427 6 C 0.302190 -0.127152 -0.129850 -0.025555 0.003807 0.004899 7 N 5.497377 0.479668 0.478040 -0.007442 -0.000011 -0.000018 8 O 0.479668 7.954692 -0.100422 0.015966 -0.000018 0.000006 9 O 0.478040 -0.100422 7.962013 0.000547 0.000000 0.000000 10 H -0.007442 0.015966 0.000547 0.421075 -0.007447 0.015977 11 N -0.000011 -0.000018 0.000000 -0.007447 5.497364 0.479652 12 O -0.000018 0.000006 0.000000 0.015977 0.479652 7.954687 13 O 0.000000 0.000000 0.000000 0.000548 0.478027 -0.100389 14 H 0.000015 -0.000001 -0.000001 -0.000127 -0.007769 0.000572 15 Br -0.000173 0.000004 0.000005 0.000035 -0.000173 0.000004 16 H -0.007766 0.000572 0.016587 -0.000127 0.000015 -0.000001 13 14 15 16 1 C 0.000095 0.006930 -0.076482 0.402131 2 C 0.004655 -0.035758 0.323447 -0.035760 3 C 0.036072 0.402129 -0.076464 0.006930 4 C -0.129870 -0.027132 0.010011 -0.001805 5 C 0.005247 0.005275 0.000249 0.005280 6 C 0.000103 -0.001804 0.010014 -0.027142 7 N 0.000000 0.000015 -0.000173 -0.007766 8 O 0.000000 -0.000001 0.000004 0.000572 9 O 0.000000 -0.000001 0.000005 0.016587 10 H 0.000548 -0.000127 0.000035 -0.000127 11 N 0.478027 -0.007769 -0.000173 0.000015 12 O -0.100389 0.000572 0.000004 -0.000001 13 O 7.962042 0.016588 0.000005 -0.000001 14 H 0.016588 0.445629 -0.001774 -0.000013 15 Br 0.000005 -0.001774 34.841188 -0.001775 16 H -0.000001 -0.000013 -0.001775 0.445657 Mulliken charges: 1 1 C -0.109028 2 C 0.001449 3 C -0.109017 4 C 0.073131 5 C -0.134638 6 C 0.073239 7 N 0.354571 8 O -0.267288 9 O -0.273101 10 H 0.210126 11 N 0.354622 12 O -0.267284 13 O -0.273122 14 H 0.197240 15 Br -0.028119 16 H 0.197218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088191 2 C 0.001449 3 C 0.088223 4 C 0.073131 5 C 0.075488 6 C 0.073239 7 N 0.354571 8 O -0.267288 9 O -0.273101 11 N 0.354622 12 O -0.267284 13 O -0.273122 15 Br -0.028119 Electronic spatial extent (au): = 3680.1929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1112 Y= 0.0004 Z= 0.0005 Tot= 3.1112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.1351 YY= -104.6786 ZZ= -83.8668 XY= -0.0024 XZ= -0.0010 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7584 YY= -10.7851 ZZ= 10.0267 XY= -0.0024 XZ= -0.0010 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 110.6747 YYY= -0.0051 ZZZ= -0.0011 XYY= 68.9964 XXY= 0.0056 XXZ= 0.0014 XZZ= 15.6963 YZZ= -0.0011 YYZ= 0.0043 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2174.5321 YYYY= -2194.7625 ZZZZ= -83.6340 XXXY= -0.0486 XXXZ= -0.0040 YYYX= -0.0222 YYYZ= -0.0036 ZZZX= 0.0005 ZZZY= 0.0001 XXYY= -773.3105 XXZZ= -365.7639 YYZZ= -310.7413 XXYZ= 0.0025 YYXZ= -0.0083 ZZXY= -0.0028 N-N= 1.033105938410D+03 E-N=-9.716029909309D+03 KE= 3.208067563425D+03 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003936049 -0.000000008 0.003614033 2 6 0.003217139 -0.000000876 -0.001845660 3 6 -0.001032723 0.000003650 -0.005259513 4 6 -0.002028731 0.000005431 -0.002628072 5 6 -0.004473273 0.000003393 0.002583833 6 6 0.001177614 0.000008240 0.003089432 7 7 0.001252147 -0.000041567 -0.027371845 8 8 -0.034015294 0.000014264 0.015127850 9 8 0.032773393 0.000017328 0.015437237 10 1 -0.002217698 0.000000218 0.001225951 11 7 0.023975783 -0.000039746 0.013149980 12 8 -0.030566857 0.000016624 0.021207444 13 8 0.003897366 0.000013542 -0.036029754 14 1 0.000074307 -0.000000523 -0.002534827 15 35 0.001820369 -0.000000190 -0.001015756 16 1 0.002210410 0.000000218 0.001249667 ------------------------------------------------------------------- Cartesian Forces: Max 0.036029754 RMS 0.012108530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037187202 RMS 0.008931089 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00664 0.00664 0.00664 0.00664 0.01769 Eigenvalues --- 0.01803 0.02176 0.02189 0.02203 0.02209 Eigenvalues --- 0.02233 0.02246 0.02252 0.16000 0.16000 Eigenvalues --- 0.16000 0.18874 0.23498 0.23518 0.23524 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.34833 0.34834 0.35667 Eigenvalues --- 0.35668 0.35781 0.43027 0.43061 0.46882 Eigenvalues --- 0.47292 0.47502 0.47681 0.89895 0.89899 Eigenvalues --- 0.90022 0.90033 RFO step: Lambda=-6.77006761D-03 EMin= 6.63837887D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01451398 RMS(Int)= 0.00003953 Iteration 2 RMS(Cart)= 0.00005348 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 -0.00739 0.00000 -0.01560 -0.01560 2.61753 R2 2.62475 -0.00589 0.00000 -0.01223 -0.01223 2.61252 R3 2.04606 -0.00254 0.00000 -0.00698 -0.00698 2.03908 R4 2.63306 -0.00736 0.00000 -0.01552 -0.01552 2.61753 R5 3.56690 -0.00208 0.00000 -0.01066 -0.01066 3.55624 R6 2.62473 -0.00588 0.00000 -0.01220 -0.01220 2.61253 R7 2.04604 -0.00253 0.00000 -0.00697 -0.00697 2.03907 R8 2.62237 -0.00756 0.00000 -0.01562 -0.01562 2.60674 R9 2.79246 -0.00317 0.00000 -0.00893 -0.00893 2.78353 R10 2.62226 -0.00752 0.00000 -0.01552 -0.01552 2.60673 R11 2.04425 -0.00253 0.00000 -0.00695 -0.00695 2.03730 R12 2.79247 -0.00319 0.00000 -0.00899 -0.00899 2.78347 R13 2.32923 -0.03719 0.00000 -0.04100 -0.04100 2.28823 R14 2.32979 -0.03619 0.00000 -0.03996 -0.03996 2.28983 R15 2.32918 -0.03716 0.00000 -0.04097 -0.04097 2.28821 R16 2.32981 -0.03621 0.00000 -0.03997 -0.03997 2.28984 A1 2.05711 0.00056 0.00000 0.00238 0.00238 2.05949 A2 2.12758 -0.00017 0.00000 -0.00053 -0.00053 2.12704 A3 2.09850 -0.00039 0.00000 -0.00185 -0.00185 2.09665 A4 2.11756 -0.00094 0.00000 -0.00376 -0.00376 2.11380 A5 2.08274 0.00048 0.00000 0.00192 0.00192 2.08466 A6 2.08289 0.00046 0.00000 0.00184 0.00184 2.08472 A7 2.05699 0.00058 0.00000 0.00249 0.00249 2.05947 A8 2.12771 -0.00019 0.00000 -0.00063 -0.00063 2.12708 A9 2.09849 -0.00039 0.00000 -0.00186 -0.00186 2.09664 A10 2.15227 0.00004 0.00000 0.00011 0.00011 2.15238 A11 2.06524 -0.00017 0.00000 -0.00062 -0.00062 2.06461 A12 2.06568 0.00013 0.00000 0.00052 0.00052 2.06619 A13 2.03029 -0.00031 0.00000 -0.00144 -0.00144 2.02886 A14 2.12626 0.00017 0.00000 0.00082 0.00082 2.12708 A15 2.12664 0.00014 0.00000 0.00061 0.00061 2.12725 A16 2.15215 0.00007 0.00000 0.00022 0.00022 2.15237 A17 2.06539 -0.00021 0.00000 -0.00080 -0.00080 2.06459 A18 2.06565 0.00014 0.00000 0.00058 0.00058 2.06622 A19 2.04414 0.00150 0.00000 0.00583 0.00583 2.04997 A20 2.04520 0.00104 0.00000 0.00406 0.00406 2.04926 A21 2.19385 -0.00254 0.00000 -0.00990 -0.00990 2.18395 A22 2.04408 0.00152 0.00000 0.00593 0.00592 2.05001 A23 2.04511 0.00108 0.00000 0.00420 0.00420 2.04931 A24 2.19399 -0.00260 0.00000 -0.01012 -0.01012 2.18387 D1 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D11 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D14 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D17 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D18 -3.14158 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D19 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D20 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14144 0.00001 0.00000 0.00094 0.00094 -3.14081 D22 0.00006 -0.00001 0.00000 -0.00090 -0.00090 -0.00085 D23 -0.00013 0.00001 0.00000 0.00092 0.00092 0.00079 D24 -3.14152 -0.00001 0.00000 -0.00092 -0.00092 3.14075 D25 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D26 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.14153 -0.00001 0.00000 -0.00094 -0.00094 3.14072 D30 -0.00015 0.00001 0.00000 0.00097 0.00097 0.00081 D31 0.00006 -0.00001 0.00000 -0.00094 -0.00094 -0.00088 D32 3.14144 0.00001 0.00000 0.00096 0.00096 -3.14078 Item Value Threshold Converged? Maximum Force 0.037187 0.000450 NO RMS Force 0.008931 0.000300 NO Maximum Displacement 0.053103 0.001800 NO RMS Displacement 0.014525 0.001200 NO Predicted change in Energy=-3.414135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009430 -0.000118 0.004331 2 6 0 0.006808 -0.000023 1.389466 3 6 0 1.191348 -0.000093 2.107430 4 6 0 2.379096 -0.000265 1.399941 5 6 0 2.440271 -0.000359 0.021869 6 6 0 1.231318 -0.000290 -0.642392 7 7 0 1.241624 -0.000411 -2.115307 8 8 0 2.320006 0.000377 -2.666050 9 8 0 0.169899 0.000521 -2.680717 10 1 0 3.380159 -0.000494 -0.506240 11 7 0 3.642667 -0.000360 2.156949 12 8 0 4.673805 0.000330 1.522161 13 8 0 3.568495 0.000631 3.366407 14 1 0 1.203627 -0.000023 3.186390 15 35 0 -1.633779 0.000200 2.311391 16 1 0 -0.905850 -0.000071 -0.567136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385137 0.000000 3 C 2.412458 1.385138 0.000000 4 C 2.750098 2.372311 1.382492 0.000000 5 C 2.430904 2.791427 2.430920 1.379429 0.000000 6 C 1.382483 2.372314 2.750112 2.342759 1.379424 7 N 2.451769 3.715939 4.223036 3.694700 2.450362 8 O 3.531245 4.668843 4.905097 4.066420 2.690608 9 O 2.689840 4.073449 4.895887 4.640293 3.529668 10 H 3.409178 3.869522 3.409129 2.153057 1.078095 11 N 4.223053 3.715979 2.451819 1.472982 2.450373 12 O 4.905120 4.668884 3.531295 2.297962 2.690642 13 O 4.895967 4.073563 2.689954 2.298187 3.529707 14 H 3.398764 2.159007 1.079030 2.138487 3.397570 15 Br 2.832430 1.881880 2.832480 4.115083 4.673307 16 H 1.079034 2.158990 3.398756 3.828872 3.397566 6 7 8 9 10 6 C 0.000000 7 N 1.472951 0.000000 8 O 2.297919 1.210877 0.000000 9 O 2.298125 1.211728 2.150156 0.000000 10 H 2.153150 2.676271 2.405972 3.877385 0.000000 11 N 3.694715 4.900733 5.001075 5.955093 2.676096 12 O 4.066450 5.001104 4.804319 6.160305 2.405813 13 O 4.640352 5.955125 6.160297 6.936726 3.877225 14 H 3.828882 5.301832 5.957965 5.957477 4.286351 15 Br 4.115048 5.278598 6.356676 5.307956 5.751402 16 H 2.138493 2.647353 3.848582 2.371595 4.286442 11 12 13 14 15 11 N 0.000000 12 O 1.210868 0.000000 13 O 1.211731 2.150106 0.000000 14 H 2.647388 3.848609 2.371710 0.000000 15 Br 5.278706 6.356769 5.308174 2.969258 0.000000 16 H 5.301854 5.957996 5.957561 4.305676 2.969142 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363807 -1.206178 -0.000191 2 6 0 1.044595 0.000111 -0.000119 3 6 0 0.363593 1.206280 -0.000186 4 6 0 -1.018456 1.171298 -0.000330 5 6 0 -1.746832 -0.000152 -0.000399 6 6 0 -1.018241 -1.171461 -0.000335 7 7 0 -1.748727 -2.450513 -0.000430 8 8 0 -2.958648 -2.402415 0.000381 9 8 0 -1.091351 -3.468423 0.000497 10 1 0 -2.824927 -0.000162 -0.000513 11 7 0 -1.749232 2.450220 -0.000420 12 8 0 -2.959136 2.401904 0.000293 13 8 0 -1.092120 3.468303 0.000549 14 1 0 0.881413 2.152942 -0.000134 15 35 0 2.926475 0.000219 0.000067 16 1 0 0.881826 -2.152735 -0.000145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6202749 0.4341276 0.2553849 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1039.7499523825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.42D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567402/Gau-29438.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000073 Ang= -0.01 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.87469599 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215069 -0.000007600 -0.000071864 2 6 -0.000805042 0.000007375 0.000451005 3 6 0.000183000 -0.000006975 -0.000148505 4 6 -0.001263141 -0.000066513 -0.000668434 5 6 -0.000320663 -0.000013428 0.000197101 6 6 -0.000082539 -0.000068764 0.001430910 7 7 0.000102536 0.000291078 -0.010667328 8 8 -0.003091947 -0.000105776 0.003897388 9 8 0.002874949 -0.000105362 0.003684509 10 1 0.000144853 -0.000001342 -0.000090996 11 7 0.009166186 0.000281695 0.005475213 12 8 -0.004934438 -0.000101896 0.000590012 13 8 -0.001676994 -0.000102386 -0.004373577 14 1 0.000139675 -0.000000290 0.000144904 15 35 -0.000605013 0.000000462 0.000343841 16 1 -0.000046493 -0.000000277 -0.000194179 ------------------------------------------------------------------- Cartesian Forces: Max 0.010667328 RMS 0.002610215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004526282 RMS 0.001346171 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.71D-03 DEPred=-3.41D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 5.0454D-01 2.7817D-01 Trust test= 1.09D+00 RLast= 9.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00664 0.00664 0.00664 0.01769 Eigenvalues --- 0.01803 0.02176 0.02189 0.02203 0.02209 Eigenvalues --- 0.02233 0.02246 0.02252 0.15998 0.16000 Eigenvalues --- 0.16000 0.18916 0.23442 0.23523 0.23529 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25533 0.34833 0.35054 0.35667 Eigenvalues --- 0.35732 0.35946 0.43007 0.43018 0.46883 Eigenvalues --- 0.47458 0.47681 0.49052 0.78495 0.89897 Eigenvalues --- 0.89962 0.90028 RFO step: Lambda=-2.90900867D-04 EMin= 6.63837882D-03 Quartic linear search produced a step of 0.07198. Iteration 1 RMS(Cart)= 0.00637193 RMS(Int)= 0.00008792 Iteration 2 RMS(Cart)= 0.00007823 RMS(Int)= 0.00004925 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61753 0.00098 -0.00112 0.00288 0.00176 2.61929 R2 2.61252 0.00052 -0.00088 0.00164 0.00076 2.61328 R3 2.03908 0.00014 -0.00050 0.00072 0.00021 2.03929 R4 2.61753 0.00098 -0.00112 0.00287 0.00175 2.61928 R5 3.55624 0.00070 -0.00077 0.00451 0.00374 3.55998 R6 2.61253 0.00051 -0.00088 0.00162 0.00074 2.61327 R7 2.03907 0.00015 -0.00050 0.00073 0.00023 2.03930 R8 2.60674 0.00080 -0.00112 0.00238 0.00125 2.60799 R9 2.78353 0.00306 -0.00064 0.00979 0.00914 2.79267 R10 2.60673 0.00081 -0.00112 0.00238 0.00126 2.60800 R11 2.03730 0.00017 -0.00050 0.00080 0.00030 2.03760 R12 2.78347 0.00308 -0.00065 0.00986 0.00921 2.79269 R13 2.28823 -0.00453 -0.00295 -0.00401 -0.00696 2.28127 R14 2.28983 -0.00426 -0.00288 -0.00374 -0.00661 2.28322 R15 2.28821 -0.00451 -0.00295 -0.00399 -0.00694 2.28127 R16 2.28984 -0.00426 -0.00288 -0.00374 -0.00661 2.28323 A1 2.05949 0.00037 0.00017 0.00162 0.00179 2.06128 A2 2.12704 -0.00004 -0.00004 0.00011 0.00007 2.12711 A3 2.09665 -0.00033 -0.00013 -0.00173 -0.00186 2.09479 A4 2.11380 -0.00038 -0.00027 -0.00145 -0.00172 2.11208 A5 2.08466 0.00019 0.00014 0.00075 0.00089 2.08555 A6 2.08472 0.00018 0.00013 0.00070 0.00083 2.08556 A7 2.05947 0.00037 0.00018 0.00161 0.00179 2.06126 A8 2.12708 -0.00005 -0.00005 0.00010 0.00005 2.12713 A9 2.09664 -0.00033 -0.00013 -0.00171 -0.00184 2.09479 A10 2.15238 -0.00047 0.00001 -0.00221 -0.00220 2.15018 A11 2.06461 0.00021 -0.00004 0.00100 0.00095 2.06557 A12 2.06619 0.00027 0.00004 0.00121 0.00125 2.06744 A13 2.02886 0.00058 -0.00010 0.00267 0.00256 2.03142 A14 2.12708 -0.00028 0.00006 -0.00128 -0.00122 2.12586 A15 2.12725 -0.00030 0.00004 -0.00138 -0.00134 2.12591 A16 2.15237 -0.00048 0.00002 -0.00224 -0.00222 2.15015 A17 2.06459 0.00022 -0.00006 0.00106 0.00100 2.06559 A18 2.06622 0.00026 0.00004 0.00118 0.00122 2.06744 A19 2.04997 -0.00169 0.00042 -0.00748 -0.00723 2.04274 A20 2.04926 -0.00135 0.00029 -0.00596 -0.00585 2.04341 A21 2.18395 0.00304 -0.00071 0.01350 0.01261 2.19656 A22 2.05001 -0.00170 0.00043 -0.00753 -0.00727 2.04274 A23 2.04931 -0.00137 0.00030 -0.00607 -0.00593 2.04338 A24 2.18387 0.00307 -0.00073 0.01365 0.01276 2.19663 D1 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D2 -3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14154 D3 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14155 D4 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D5 -0.00001 0.00000 0.00000 0.00015 0.00014 0.00013 D6 3.14158 0.00000 0.00000 0.00018 0.00018 -3.14143 D7 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D8 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D9 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D10 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14155 D11 3.14159 0.00000 0.00000 0.00006 0.00006 -3.14154 D12 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D13 0.00001 0.00000 0.00000 -0.00015 -0.00014 -0.00013 D14 -3.14158 0.00000 0.00000 -0.00017 -0.00017 3.14144 D15 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D16 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D17 -0.00002 0.00000 0.00000 0.00023 0.00022 0.00021 D18 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D19 3.14157 0.00001 0.00000 0.00025 0.00025 -3.14136 D20 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D21 -3.14081 -0.00010 0.00007 -0.01597 -0.01590 3.12648 D22 -0.00085 0.00010 -0.00007 0.01597 0.01591 0.01506 D23 0.00079 -0.00010 0.00007 -0.01599 -0.01593 -0.01514 D24 3.14075 0.00010 -0.00007 0.01595 0.01588 -3.12656 D25 0.00002 0.00000 0.00000 -0.00023 -0.00022 -0.00021 D26 -3.14157 -0.00001 0.00000 -0.00026 -0.00026 3.14136 D27 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D28 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D29 3.14072 0.00010 -0.00007 0.01653 0.01646 -3.12600 D30 0.00081 -0.00010 0.00007 -0.01650 -0.01643 -0.01562 D31 -0.00088 0.00010 -0.00007 0.01657 0.01649 0.01562 D32 -3.14078 -0.00010 0.00007 -0.01647 -0.01640 3.12600 Item Value Threshold Converged? Maximum Force 0.004526 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.022914 0.001800 NO RMS Displacement 0.006384 0.001200 NO Predicted change in Energy=-1.633350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009453 0.001861 0.004080 2 6 0 0.005649 0.000467 1.390143 3 6 0 1.191605 0.001757 2.107557 4 6 0 2.380336 0.004536 1.400963 5 6 0 2.439772 0.005922 0.022153 6 6 0 1.231087 0.004638 -0.643979 7 7 0 1.241514 0.006346 -2.121767 8 8 0 2.320487 -0.008002 -2.662997 9 8 0 0.169798 -0.011604 -2.679370 10 1 0 3.379765 0.008081 -0.506088 11 7 0 3.648083 0.006127 2.160415 12 8 0 4.671407 -0.007704 1.520151 13 8 0 3.567111 -0.011312 3.365803 14 1 0 1.204883 0.000742 3.186625 15 35 0 -1.636631 -0.003227 2.313094 16 1 0 -0.905396 0.000925 -0.568291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386069 0.000000 3 C 2.412903 1.386066 0.000000 4 C 2.751795 2.374716 1.382883 0.000000 5 C 2.430389 2.792200 2.430401 1.380091 0.000000 6 C 1.382887 2.374736 2.751821 2.345755 1.380092 7 N 2.457076 3.723025 4.229622 3.702236 2.456057 8 O 3.529062 4.667601 4.902312 4.064421 2.687835 9 O 2.688270 4.072840 4.894787 4.640674 3.528642 10 H 3.408711 3.870454 3.408698 2.153071 1.078253 11 N 4.229589 3.722993 2.457050 1.477820 2.456050 12 O 4.902283 4.667576 3.529045 2.294201 2.687820 13 O 4.894720 4.072761 2.688193 2.295491 3.528624 14 H 3.399654 2.159980 1.079150 2.137824 3.396890 15 Br 2.835694 1.883861 2.835699 4.119231 4.676061 16 H 1.079147 2.159970 3.399644 3.830668 3.396880 6 7 8 9 10 6 C 0.000000 7 N 1.477826 0.000000 8 O 2.294208 1.207195 0.000000 9 O 2.295520 1.208229 2.150754 0.000000 10 H 2.153101 2.680026 2.403037 3.876523 0.000000 11 N 3.702229 4.912093 5.002801 5.960058 2.679969 12 O 4.064408 5.002792 4.798495 6.156336 2.402963 13 O 4.640648 5.960046 6.156340 6.934396 3.876470 14 H 3.830696 5.308522 5.955059 5.956631 4.285591 15 Br 4.119241 5.286947 6.357695 5.309232 5.754315 16 H 2.137826 2.650007 3.846322 2.369145 4.285618 11 12 13 14 15 11 N 0.000000 12 O 1.207196 0.000000 13 O 1.208231 2.150795 0.000000 14 H 2.649974 3.846296 2.369044 0.000000 15 Br 5.286927 6.357682 5.309161 2.972755 0.000000 16 H 5.308487 5.955031 5.956557 4.307282 2.972727 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362640 -1.206449 0.003660 2 6 0 1.045058 -0.000012 0.002293 3 6 0 0.362697 1.206454 0.003508 4 6 0 -1.019776 1.172899 0.006185 5 6 0 -1.747137 0.000041 0.007541 6 6 0 -1.019836 -1.172856 0.006334 7 7 0 -1.752969 -2.456010 0.008013 8 8 0 -2.958739 -2.399184 -0.006425 9 8 0 -1.091896 -3.467187 -0.009868 10 1 0 -2.825388 0.000096 0.009620 11 7 0 -1.752841 2.456084 0.007697 12 8 0 -2.958621 2.399310 -0.006222 13 8 0 -1.091672 3.467209 -0.009714 14 1 0 0.879811 2.153637 0.002513 15 35 0 2.928916 -0.000064 -0.001262 16 1 0 0.879727 -2.153645 0.002782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6201324 0.4335493 0.2551627 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1039.4978513877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.44D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567402/Gau-29438.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000057 Ang= -0.01 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.87473357 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146835 0.000133058 0.000013188 2 6 -0.000126065 -0.000134484 0.000068303 3 6 0.000061049 0.000130353 -0.000132389 4 6 -0.001673100 0.001255502 -0.000938554 5 6 -0.000191160 0.000239213 0.000108772 6 6 -0.000070510 0.001303575 0.001919208 7 7 -0.000038715 -0.005283546 -0.000682081 8 8 0.000060544 0.001892113 -0.000657079 9 8 0.000030721 0.001886939 -0.000554376 10 1 0.000070513 0.000027483 -0.000042429 11 7 0.000552542 -0.005109634 0.000384468 12 8 0.000591485 0.001829620 0.000305353 13 8 0.000507419 0.001824747 0.000255008 14 1 -0.000034490 0.000005013 0.000101169 15 35 0.000219011 -0.000005570 -0.000122781 16 1 -0.000106079 0.000005619 -0.000025777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005283546 RMS 0.001300891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938759 RMS 0.000733082 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-05 DEPred=-1.63D-04 R= 2.30D-01 Trust test= 2.30D-01 RLast= 5.49D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00664 0.00671 0.01486 0.01768 Eigenvalues --- 0.01802 0.02176 0.02189 0.02203 0.02209 Eigenvalues --- 0.02233 0.02248 0.02252 0.16000 0.16000 Eigenvalues --- 0.16002 0.18938 0.22077 0.23519 0.23521 Eigenvalues --- 0.24375 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25009 0.31433 0.34833 0.35667 Eigenvalues --- 0.35701 0.35811 0.43011 0.43015 0.46883 Eigenvalues --- 0.47439 0.47681 0.48647 0.70499 0.89897 Eigenvalues --- 0.89967 0.90028 RFO step: Lambda=-1.31396375D-03 EMin= 6.63837830D-03 Quartic linear search produced a step of -0.43375. Iteration 1 RMS(Cart)= 0.03534733 RMS(Int)= 0.00296394 Iteration 2 RMS(Cart)= 0.00265922 RMS(Int)= 0.00172645 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00172644 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61929 -0.00005 -0.00076 0.00292 0.00215 2.62144 R2 2.61328 -0.00010 -0.00033 -0.00031 -0.00064 2.61264 R3 2.03929 0.00010 -0.00009 -0.00084 -0.00093 2.03836 R4 2.61928 -0.00004 -0.00076 0.00291 0.00215 2.62143 R5 3.55998 -0.00025 -0.00162 0.01148 0.00985 3.56983 R6 2.61327 -0.00009 -0.00032 -0.00039 -0.00071 2.61256 R7 2.03930 0.00010 -0.00010 -0.00079 -0.00088 2.03841 R8 2.60799 -0.00004 -0.00054 0.00084 0.00030 2.60830 R9 2.79267 0.00190 -0.00397 0.03808 0.03412 2.82679 R10 2.60800 -0.00004 -0.00055 0.00092 0.00037 2.60836 R11 2.03760 0.00008 -0.00013 -0.00052 -0.00065 2.03695 R12 2.79269 0.00189 -0.00400 0.03834 0.03434 2.82703 R13 2.28127 0.00033 0.00302 -0.03912 -0.03611 2.24516 R14 2.28322 0.00020 0.00287 -0.03751 -0.03464 2.24858 R15 2.28127 0.00032 0.00301 -0.03904 -0.03603 2.24524 R16 2.28323 0.00019 0.00287 -0.03753 -0.03466 2.24857 A1 2.06128 -0.00003 -0.00078 0.00785 0.00707 2.06835 A2 2.12711 -0.00002 -0.00003 0.00003 0.00000 2.12712 A3 2.09479 0.00005 0.00081 -0.00788 -0.00708 2.08771 A4 2.11208 0.00006 0.00075 -0.00786 -0.00711 2.10497 A5 2.08555 -0.00003 -0.00038 0.00405 0.00367 2.08921 A6 2.08556 -0.00003 -0.00036 0.00381 0.00345 2.08901 A7 2.06126 -0.00003 -0.00078 0.00788 0.00710 2.06836 A8 2.12713 -0.00002 -0.00002 -0.00006 -0.00008 2.12705 A9 2.09479 0.00005 0.00080 -0.00782 -0.00702 2.08777 A10 2.15018 -0.00004 0.00096 -0.00901 -0.00806 2.14212 A11 2.06557 0.00002 -0.00041 0.00375 0.00334 2.06890 A12 2.06744 0.00002 -0.00054 0.00526 0.00472 2.07216 A13 2.03142 0.00006 -0.00111 0.01019 0.00907 2.04049 A14 2.12586 -0.00003 0.00053 -0.00482 -0.00429 2.12157 A15 2.12591 -0.00003 0.00058 -0.00537 -0.00479 2.12112 A16 2.15015 -0.00003 0.00096 -0.00904 -0.00808 2.14208 A17 2.06559 0.00001 -0.00043 0.00387 0.00343 2.06902 A18 2.06744 0.00002 -0.00053 0.00517 0.00464 2.07209 A19 2.04274 0.00051 0.00314 -0.02421 -0.02718 2.01556 A20 2.04341 0.00040 0.00254 -0.01934 -0.02291 2.02050 A21 2.19656 -0.00080 -0.00547 0.04897 0.03729 2.23384 A22 2.04274 0.00052 0.00315 -0.02448 -0.02706 2.01568 A23 2.04338 0.00041 0.00257 -0.01975 -0.02291 2.02047 A24 2.19663 -0.00082 -0.00553 0.04930 0.03795 2.23457 D1 -0.00005 0.00002 0.00002 0.00031 0.00034 0.00029 D2 3.14154 0.00002 0.00003 0.00035 0.00038 -3.14127 D3 -3.14155 -0.00002 -0.00002 -0.00029 -0.00031 3.14132 D4 0.00004 -0.00002 -0.00002 -0.00026 -0.00027 -0.00024 D5 0.00013 -0.00006 -0.00006 -0.00083 -0.00089 -0.00076 D6 -3.14143 -0.00007 -0.00008 -0.00110 -0.00117 3.14058 D7 -3.14155 -0.00002 -0.00002 -0.00024 -0.00026 3.14138 D8 0.00007 -0.00003 -0.00003 -0.00050 -0.00053 -0.00046 D9 0.00005 -0.00002 -0.00002 -0.00030 -0.00033 -0.00028 D10 3.14155 0.00002 0.00002 0.00029 0.00031 -3.14133 D11 -3.14154 -0.00002 -0.00003 -0.00034 -0.00037 3.14128 D12 -0.00004 0.00002 0.00002 0.00025 0.00027 0.00023 D13 -0.00013 0.00005 0.00006 0.00082 0.00087 0.00074 D14 3.14144 0.00007 0.00007 0.00106 0.00113 -3.14062 D15 3.14155 0.00002 0.00002 0.00023 0.00025 -3.14138 D16 -0.00006 0.00003 0.00003 0.00048 0.00051 0.00045 D17 0.00021 -0.00008 -0.00010 -0.00127 -0.00137 -0.00116 D18 -3.14158 -0.00001 0.00000 -0.00006 -0.00006 3.14154 D19 -3.14136 -0.00010 -0.00011 -0.00152 -0.00163 3.14020 D20 0.00004 -0.00002 -0.00002 -0.00030 -0.00032 -0.00029 D21 3.12648 0.00186 0.00690 0.08625 0.09268 -3.06402 D22 0.01506 -0.00187 -0.00690 -0.08622 -0.09266 -0.07760 D23 -0.01514 0.00187 0.00691 0.08649 0.09293 0.07779 D24 -3.12656 -0.00186 -0.00689 -0.08599 -0.09241 3.06422 D25 -0.00021 0.00009 0.00010 0.00128 0.00138 0.00117 D26 3.14136 0.00010 0.00011 0.00154 0.00166 -3.14017 D27 3.14158 0.00001 0.00000 0.00007 0.00007 -3.14153 D28 -0.00004 0.00002 0.00002 0.00033 0.00035 0.00031 D29 -3.12600 -0.00193 -0.00714 -0.08903 -0.09566 3.06153 D30 -0.01562 0.00193 0.00713 0.08917 0.09579 0.08017 D31 0.01562 -0.00194 -0.00715 -0.08928 -0.09592 -0.08030 D32 3.12600 0.00192 0.00711 0.08892 0.09552 -3.06166 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.132735 0.001800 NO RMS Displacement 0.035442 0.001200 NO Predicted change in Energy=-7.609474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011960 -0.009577 0.004338 2 6 0 0.003280 -0.002326 1.391499 3 6 0 1.192744 -0.008963 2.105263 4 6 0 2.383570 -0.023276 1.403086 5 6 0 2.436730 -0.030349 0.023877 6 6 0 1.230935 -0.023886 -0.647843 7 7 0 1.241288 -0.033040 -2.143779 8 8 0 2.314559 0.040570 -2.647988 9 8 0 0.177513 0.058636 -2.668973 10 1 0 3.376246 -0.041472 -0.504400 11 7 0 3.666621 -0.031724 2.172077 12 8 0 4.655584 0.039175 1.517418 13 8 0 3.561852 0.057734 3.353965 14 1 0 1.209809 -0.003774 3.183798 15 35 0 -1.643344 0.016703 2.317172 16 1 0 -0.900422 -0.004878 -0.571017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387208 0.000000 3 C 2.410008 1.387201 0.000000 4 C 2.753401 2.380410 1.382507 0.000000 5 C 2.424937 2.791568 2.424898 1.380251 0.000000 6 C 1.382550 2.380445 2.753412 2.352632 1.380287 7 N 2.475117 3.745904 4.249388 3.726279 2.475444 8 O 3.512735 4.654171 4.884088 4.052165 2.675597 9 O 2.679300 4.064665 4.881454 4.631961 3.516166 10 H 3.402682 3.869478 3.402805 2.150405 1.077910 11 N 4.249250 3.745695 2.474884 1.495874 2.475357 12 O 4.884161 4.654192 3.512711 2.275746 2.675595 13 O 4.881215 4.064272 2.678876 2.280535 3.516126 14 H 3.397623 2.160567 1.078682 2.132845 3.389858 15 Br 2.844279 1.889075 2.844109 4.129550 4.680643 16 H 1.078656 2.160592 3.397623 3.831714 3.389858 6 7 8 9 10 6 C 0.000000 7 N 1.496000 0.000000 8 O 2.275736 1.188088 0.000000 9 O 2.280674 1.189896 2.137226 0.000000 10 H 2.150173 2.691779 2.393507 3.863585 0.000000 11 N 3.726201 4.950641 5.006628 5.968065 2.692200 12 O 4.052228 5.006695 4.778180 6.130201 2.393942 13 O 4.631879 5.968119 6.130210 6.908656 3.864100 14 H 3.831752 5.327750 5.935669 5.943438 4.277578 15 Br 4.129703 5.312595 6.349675 5.308382 5.758553 16 H 2.132827 2.657310 3.827790 2.359533 4.277344 11 12 13 14 15 11 N 0.000000 12 O 1.188130 0.000000 13 O 1.189890 2.137638 0.000000 14 H 2.657120 3.827797 2.358992 0.000000 15 Br 5.312167 6.349535 5.307606 2.981936 0.000000 16 H 5.327586 5.935715 5.943172 4.307170 2.982287 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357825 -1.205172 -0.018641 2 6 0 1.045380 -0.000363 -0.011684 3 6 0 0.358515 1.204836 -0.017924 4 6 0 -1.023635 1.176554 -0.031542 5 6 0 -1.746061 0.000481 -0.038301 6 6 0 -1.024351 -1.176078 -0.032253 7 7 0 -1.766687 -2.474876 -0.041088 8 8 0 -2.949286 -2.388236 0.033120 9 8 0 -1.096892 -3.454106 0.050208 10 1 0 -2.823919 0.000579 -0.048881 11 7 0 -1.765001 2.475765 -0.039560 12 8 0 -2.947868 2.389944 0.031931 13 8 0 -1.094277 3.454549 0.049601 14 1 0 0.872340 2.153263 -0.012953 15 35 0 2.934369 -0.000712 0.006394 16 1 0 0.871031 -2.153907 -0.014241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6212192 0.4326574 0.2550905 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1040.4586129453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.46D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567402/Gau-29438.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000010 0.000135 Ang= 0.02 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 149353 IAlg= 4 N= 445 NDim= 445 NE2= 73601 trying DSYEV. SCF Done: E(RM062X) = -3214.86862882 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0019 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001188738 -0.000665038 -0.000802844 2 6 0.001356588 0.000721160 -0.000755492 3 6 0.000019537 -0.000648737 0.001445878 4 6 -0.003360740 -0.006986414 -0.001545393 5 6 0.001543591 -0.001222145 -0.000936110 6 6 -0.000442140 -0.007235256 0.003720404 7 7 -0.000810736 0.024000332 0.042242785 8 8 0.024290236 -0.007980694 -0.021436498 9 8 -0.022792928 -0.007742603 -0.020527304 10 1 0.000447855 -0.000192120 -0.000224894 11 7 -0.036478983 0.023242510 -0.021313476 12 8 0.030833141 -0.007737355 -0.009433027 13 8 0.005802399 -0.007483798 0.030040292 14 1 -0.000637681 -0.000038579 0.000626442 15 35 0.002308247 0.000010025 -0.001311098 16 1 -0.000889650 -0.000041287 0.000210334 ------------------------------------------------------------------- Cartesian Forces: Max 0.042242785 RMS 0.013725402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030545465 RMS 0.008361154 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 6.10D-03 DEPred=-7.61D-04 R=-8.02D+00 Trust test=-8.02D+00 RLast= 2.91D-01 DXMaxT set to 1.50D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90058. Iteration 1 RMS(Cart)= 0.03148197 RMS(Int)= 0.00188631 Iteration 2 RMS(Cart)= 0.00226126 RMS(Int)= 0.00015643 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00015640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62144 -0.00140 -0.00194 0.00000 -0.00194 2.61950 R2 2.61264 -0.00055 0.00057 0.00000 0.00057 2.61321 R3 2.03836 0.00064 0.00084 0.00000 0.00084 2.03920 R4 2.62143 -0.00138 -0.00193 0.00000 -0.00193 2.61950 R5 3.56983 -0.00265 -0.00887 0.00000 -0.00887 3.56096 R6 2.61256 -0.00050 0.00064 0.00000 0.00064 2.61320 R7 2.03841 0.00062 0.00080 0.00000 0.00080 2.03921 R8 2.60830 -0.00078 -0.00027 0.00000 -0.00027 2.60802 R9 2.82679 -0.00027 -0.03073 0.00000 -0.03073 2.79607 R10 2.60836 -0.00081 -0.00033 0.00000 -0.00033 2.60803 R11 2.03695 0.00050 0.00058 0.00000 0.00058 2.03754 R12 2.82703 -0.00032 -0.03093 0.00000 -0.03093 2.79610 R13 2.24516 0.03055 0.03252 0.00000 0.03252 2.27768 R14 2.24858 0.02884 0.03120 0.00000 0.03120 2.27978 R15 2.24524 0.03040 0.03245 0.00000 0.03245 2.27769 R16 2.24857 0.02876 0.03121 0.00000 0.03121 2.27978 A1 2.06835 -0.00154 -0.00637 0.00000 -0.00637 2.06198 A2 2.12712 0.00010 0.00000 0.00000 0.00000 2.12711 A3 2.08771 0.00143 0.00637 0.00000 0.00637 2.09409 A4 2.10497 0.00174 0.00641 0.00000 0.00641 2.11138 A5 2.08921 -0.00089 -0.00330 0.00000 -0.00330 2.08591 A6 2.08901 -0.00085 -0.00311 0.00000 -0.00311 2.08590 A7 2.06836 -0.00154 -0.00639 0.00000 -0.00639 2.06197 A8 2.12705 0.00011 0.00007 0.00000 0.00007 2.12712 A9 2.08777 0.00143 0.00632 0.00000 0.00632 2.09409 A10 2.14212 0.00147 0.00726 0.00000 0.00726 2.14938 A11 2.06890 -0.00057 -0.00300 0.00000 -0.00300 2.06590 A12 2.07216 -0.00089 -0.00425 0.00000 -0.00425 2.06791 A13 2.04049 -0.00164 -0.00817 0.00000 -0.00817 2.03232 A14 2.12157 0.00080 0.00386 0.00000 0.00386 2.12543 A15 2.12112 0.00084 0.00431 0.00000 0.00431 2.12543 A16 2.14208 0.00150 0.00727 0.00000 0.00727 2.14935 A17 2.06902 -0.00063 -0.00309 0.00000 -0.00309 2.06593 A18 2.07209 -0.00087 -0.00418 0.00000 -0.00418 2.06790 A19 2.01556 0.00889 0.02448 0.00000 0.02504 2.04060 A20 2.02050 0.00740 0.02063 0.00000 0.02119 2.04169 A21 2.23384 -0.01248 -0.03358 0.00000 -0.03302 2.20082 A22 2.01568 0.00882 0.02437 0.00000 0.02489 2.04057 A23 2.02047 0.00741 0.02063 0.00000 0.02115 2.04162 A24 2.23457 -0.01266 -0.03418 0.00000 -0.03365 2.20092 D1 0.00029 -0.00012 -0.00030 0.00000 -0.00030 -0.00002 D2 -3.14127 -0.00014 -0.00034 0.00000 -0.00034 3.14157 D3 3.14132 0.00010 0.00028 0.00000 0.00028 -3.14158 D4 -0.00024 0.00008 0.00025 0.00000 0.00025 0.00001 D5 -0.00076 0.00029 0.00081 0.00000 0.00081 0.00005 D6 3.14058 0.00040 0.00105 0.00000 0.00105 -3.14155 D7 3.14138 0.00008 0.00023 0.00000 0.00023 -3.14158 D8 -0.00046 0.00018 0.00048 0.00000 0.00048 0.00002 D9 -0.00028 0.00012 0.00030 0.00000 0.00030 0.00002 D10 -3.14133 -0.00010 -0.00028 0.00000 -0.00028 3.14158 D11 3.14128 0.00014 0.00033 0.00000 0.00033 -3.14157 D12 0.00023 -0.00007 -0.00024 0.00000 -0.00024 -0.00001 D13 0.00074 -0.00028 -0.00079 0.00000 -0.00079 -0.00005 D14 -3.14062 -0.00038 -0.00102 0.00000 -0.00102 3.14155 D15 -3.14138 -0.00008 -0.00022 0.00000 -0.00022 3.14158 D16 0.00045 -0.00018 -0.00046 0.00000 -0.00046 -0.00001 D17 -0.00116 0.00044 0.00123 0.00000 0.00123 0.00007 D18 3.14154 0.00003 0.00006 0.00000 0.00006 -3.14159 D19 3.14020 0.00054 0.00147 0.00000 0.00147 -3.14152 D20 -0.00029 0.00013 0.00029 0.00000 0.00029 0.00000 D21 -3.06402 -0.01033 -0.08347 0.00000 -0.08347 3.13569 D22 -0.07760 0.01048 0.08345 0.00000 0.08345 0.00585 D23 0.07779 -0.01043 -0.08369 0.00000 -0.08370 -0.00590 D24 3.06422 0.01038 0.08322 0.00000 0.08323 -3.13574 D25 0.00117 -0.00044 -0.00124 0.00000 -0.00124 -0.00007 D26 -3.14017 -0.00055 -0.00149 0.00000 -0.00149 3.14152 D27 -3.14153 -0.00003 -0.00006 0.00000 -0.00006 3.14159 D28 0.00031 -0.00014 -0.00031 0.00000 -0.00031 -0.00001 D29 3.06153 0.01066 0.08615 0.00000 0.08615 -3.13551 D30 0.08017 -0.01082 -0.08626 0.00000 -0.08627 -0.00610 D31 -0.08030 0.01076 0.08639 0.00000 0.08639 0.00609 D32 -3.06166 -0.01072 -0.08603 0.00000 -0.08603 3.13549 Item Value Threshold Converged? Maximum Force 0.030545 0.000450 NO RMS Force 0.008361 0.000300 NO Maximum Displacement 0.119480 0.001800 NO RMS Displacement 0.031954 0.001200 NO Predicted change in Energy=-3.057416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009659 0.000721 0.004134 2 6 0 0.005366 0.000183 1.390309 3 6 0 1.191676 0.000688 2.107359 4 6 0 2.380624 0.001764 1.401199 5 6 0 2.439439 0.002301 0.022345 6 6 0 1.231037 0.001795 -0.644341 7 7 0 1.241462 0.002431 -2.123937 8 8 0 2.319976 -0.003175 -2.662000 9 8 0 0.170266 -0.004590 -2.678830 10 1 0 3.379391 0.003136 -0.505903 11 7 0 3.649898 0.002365 2.161595 12 8 0 4.670270 -0.003044 1.520065 13 8 0 3.566837 -0.004417 3.365120 14 1 0 1.205328 0.000296 3.186376 15 35 0 -1.637355 -0.001252 2.313537 16 1 0 -0.904948 0.000350 -0.568533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386182 0.000000 3 C 2.412617 1.386178 0.000000 4 C 2.751957 2.375283 1.382845 0.000000 5 C 2.429849 2.792139 2.429855 1.380107 0.000000 6 C 1.382854 2.375304 2.751981 2.346440 1.380111 7 N 2.458867 3.725301 4.231589 3.704628 2.457982 8 O 3.527868 4.666759 4.901006 4.063654 2.687008 9 O 2.687772 4.072482 4.893967 4.640297 3.527824 10 H 3.408114 3.870358 3.408114 2.152806 1.078219 11 N 4.231546 3.725251 2.458821 1.479614 2.457967 12 O 4.900955 4.666709 3.527824 2.292734 2.686968 13 O 4.893851 4.072342 2.687635 2.294369 3.527778 14 H 3.399454 2.160038 1.079103 2.137330 3.396192 15 Br 2.836548 1.884379 2.836535 4.120258 4.676518 16 H 1.079098 2.160031 3.399446 3.830774 3.396184 6 7 8 9 10 6 C 0.000000 7 N 1.479633 0.000000 8 O 2.292763 1.205295 0.000000 9 O 2.294433 1.206406 2.149776 0.000000 10 H 2.152810 2.681189 2.402322 3.875584 0.000000 11 N 3.704614 4.915928 5.003578 5.961342 2.681179 12 O 4.063619 5.003549 4.797244 6.154735 2.402281 13 O 4.640235 5.961306 6.154742 6.932967 3.875567 14 H 3.830803 5.310436 5.953650 5.955839 4.284797 15 Br 4.120282 5.289497 6.357393 5.309542 5.754738 16 H 2.137330 2.650728 3.844834 2.368431 4.284798 11 12 13 14 15 11 N 0.000000 12 O 1.205300 0.000000 13 O 1.206407 2.149836 0.000000 14 H 2.650679 3.844792 2.368268 0.000000 15 Br 5.289437 6.357337 5.309374 2.973668 0.000000 16 H 5.310388 5.953596 5.955713 4.307274 2.973677 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362198 -1.206324 0.001441 2 6 0 1.045145 -0.000055 0.000901 3 6 0 0.362346 1.206293 0.001376 4 6 0 -1.020104 1.173278 0.002423 5 6 0 -1.746993 0.000108 0.002961 6 6 0 -1.020258 -1.173162 0.002486 7 7 0 -1.754326 -2.457863 0.003125 8 8 0 -2.958143 -2.398453 -0.002507 9 8 0 -1.092421 -3.466451 -0.003869 10 1 0 -2.825212 0.000180 0.003774 11 7 0 -1.753986 2.458065 0.002992 12 8 0 -2.957816 2.398791 -0.002442 13 8 0 -1.091870 3.466516 -0.003790 14 1 0 0.879148 2.153595 0.000982 15 35 0 2.929524 -0.000159 -0.000495 16 1 0 0.878890 -2.153679 0.001094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6201223 0.4334407 0.2551215 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1039.5471367240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.44D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567402/Gau-29438.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000019 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 -0.000116 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.87480397 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016586 0.000051159 -0.000074308 2 6 0.000011468 -0.000051926 -0.000008276 3 6 0.000063499 0.000050325 0.000025316 4 6 -0.001709130 0.000492423 -0.000934719 5 6 -0.000007896 0.000092440 -0.000001258 6 6 -0.000093787 0.000512586 0.001945317 7 7 -0.000140770 -0.002041391 0.003362841 8 8 0.002122359 0.000727106 -0.002531307 9 8 -0.001878237 0.000723975 -0.002328934 10 1 0.000110117 0.000010877 -0.000061877 11 7 -0.002959945 -0.001969849 -0.001640387 12 8 0.003266477 0.000701604 -0.000470572 13 8 0.001043258 0.000698473 0.002812608 14 1 -0.000092021 0.000001929 0.000155431 15 35 0.000432545 -0.000001987 -0.000244146 16 1 -0.000184523 0.000002257 -0.000005730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362841 RMS 0.001299559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003025714 RMS 0.000867925 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00664 0.00665 0.01767 0.01802 Eigenvalues --- 0.02176 0.02189 0.02203 0.02208 0.02233 Eigenvalues --- 0.02243 0.02252 0.12299 0.16000 0.16000 Eigenvalues --- 0.16007 0.18926 0.23074 0.23505 0.23521 Eigenvalues --- 0.24974 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25340 0.31804 0.34834 0.35649 Eigenvalues --- 0.35667 0.35774 0.43013 0.43016 0.46883 Eigenvalues --- 0.47235 0.47479 0.47681 0.77019 0.89897 Eigenvalues --- 0.89993 0.90028 RFO step: Lambda=-1.21602933D-04 EMin= 6.63837650D-03 Quartic linear search produced a step of -0.00242. Iteration 1 RMS(Cart)= 0.00322913 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61950 -0.00018 0.00000 0.00000 0.00000 2.61950 R2 2.61321 -0.00015 0.00000 0.00002 0.00002 2.61324 R3 2.03920 0.00016 0.00000 0.00044 0.00044 2.03964 R4 2.61950 -0.00018 0.00000 0.00001 0.00001 2.61950 R5 3.56096 -0.00050 0.00000 -0.00176 -0.00176 3.55920 R6 2.61320 -0.00013 0.00000 0.00004 0.00004 2.61324 R7 2.03921 0.00015 0.00000 0.00043 0.00043 2.03964 R8 2.60802 -0.00012 0.00000 0.00012 0.00012 2.60814 R9 2.79607 0.00152 -0.00001 0.00290 0.00289 2.79896 R10 2.60803 -0.00012 0.00000 0.00011 0.00011 2.60814 R11 2.03754 0.00013 0.00000 0.00038 0.00038 2.03792 R12 2.79610 0.00150 -0.00001 0.00286 0.00286 2.79896 R13 2.27768 0.00303 0.00001 0.00369 0.00370 2.28137 R14 2.27978 0.00273 0.00001 0.00343 0.00344 2.28321 R15 2.27769 0.00301 0.00001 0.00367 0.00368 2.28137 R16 2.27978 0.00273 0.00001 0.00342 0.00343 2.28321 A1 2.06198 -0.00018 0.00000 -0.00066 -0.00066 2.06132 A2 2.12711 0.00000 0.00000 -0.00013 -0.00013 2.12698 A3 2.09409 0.00019 0.00000 0.00079 0.00080 2.09488 A4 2.11138 0.00022 0.00000 0.00078 0.00078 2.11215 A5 2.08591 -0.00011 0.00000 -0.00039 -0.00040 2.08552 A6 2.08590 -0.00011 0.00000 -0.00038 -0.00038 2.08552 A7 2.06197 -0.00018 0.00000 -0.00065 -0.00065 2.06132 A8 2.12712 -0.00001 0.00000 -0.00014 -0.00014 2.12698 A9 2.09409 0.00018 0.00000 0.00079 0.00079 2.09489 A10 2.14938 0.00012 0.00000 0.00047 0.00047 2.14984 A11 2.06590 -0.00005 0.00000 -0.00019 -0.00019 2.06571 A12 2.06791 -0.00007 0.00000 -0.00028 -0.00028 2.06763 A13 2.03232 -0.00012 0.00000 -0.00042 -0.00043 2.03190 A14 2.12543 0.00006 0.00000 0.00021 0.00021 2.12564 A15 2.12543 0.00006 0.00000 0.00022 0.00022 2.12565 A16 2.14935 0.00013 0.00000 0.00049 0.00049 2.14984 A17 2.06593 -0.00007 0.00000 -0.00022 -0.00022 2.06571 A18 2.06790 -0.00007 0.00000 -0.00027 -0.00027 2.06763 A19 2.04060 0.00109 0.00001 0.00329 0.00327 2.04387 A20 2.04169 0.00084 0.00000 0.00256 0.00254 2.04424 A21 2.20082 -0.00191 -0.00001 -0.00571 -0.00574 2.19508 A22 2.04057 0.00110 0.00001 0.00331 0.00330 2.04387 A23 2.04162 0.00087 0.00000 0.00263 0.00262 2.04424 A24 2.20092 -0.00195 -0.00001 -0.00581 -0.00585 2.19508 D1 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 D2 3.14157 0.00001 0.00000 0.00000 0.00000 3.14157 D3 -3.14158 -0.00001 0.00000 -0.00002 -0.00002 3.14159 D4 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 D5 0.00005 -0.00002 0.00000 -0.00006 -0.00006 -0.00002 D6 -3.14155 -0.00003 0.00000 -0.00001 -0.00001 -3.14156 D7 -3.14158 -0.00001 0.00000 -0.00004 -0.00004 3.14157 D8 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 D9 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 D10 3.14158 0.00001 0.00000 0.00002 0.00002 -3.14159 D11 -3.14157 -0.00001 0.00000 0.00000 0.00000 -3.14157 D12 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 D13 -0.00005 0.00002 0.00000 0.00006 0.00006 0.00002 D14 3.14155 0.00003 0.00000 0.00001 0.00001 3.14156 D15 3.14158 0.00001 0.00000 0.00004 0.00004 -3.14157 D16 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 D17 0.00007 -0.00003 0.00000 -0.00011 -0.00011 -0.00004 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 -3.14152 -0.00004 0.00000 -0.00006 -0.00006 -3.14158 D20 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00004 D21 3.13569 0.00073 -0.00002 0.00596 0.00594 -3.14156 D22 0.00585 -0.00073 0.00002 -0.00562 -0.00559 0.00026 D23 -0.00590 0.00074 -0.00002 0.00591 0.00589 -0.00001 D24 -3.13574 -0.00073 0.00002 -0.00567 -0.00564 -3.14139 D25 -0.00007 0.00003 0.00000 0.00011 0.00011 0.00004 D26 3.14152 0.00004 0.00000 0.00006 0.00006 3.14158 D27 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D28 -0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00004 D29 -3.13551 -0.00076 0.00002 -0.00640 -0.00638 3.14130 D30 -0.00610 0.00076 -0.00002 0.00607 0.00605 -0.00005 D31 0.00609 -0.00076 0.00002 -0.00635 -0.00633 -0.00024 D32 3.13549 0.00076 -0.00002 0.00612 0.00609 3.14159 Item Value Threshold Converged? Maximum Force 0.003026 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.010072 0.001800 NO RMS Displacement 0.003229 0.001200 NO Predicted change in Energy=-6.082856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008757 -0.000052 0.004319 2 6 0 0.004997 0.000016 1.390496 3 6 0 1.191026 0.000024 2.108015 4 6 0 2.379811 -0.000027 1.401539 5 6 0 2.438922 -0.000065 0.022636 6 6 0 1.230327 -0.000100 -0.643819 7 7 0 1.240850 -0.000129 -2.124927 8 8 0 2.319393 0.000141 -2.667330 9 8 0 0.169464 -0.000165 -2.683442 10 1 0 3.379051 -0.000098 -0.505707 11 7 0 3.650451 0.000025 2.162635 12 8 0 4.674547 0.000019 1.523357 13 8 0 3.570489 -0.000165 3.368209 14 1 0 1.204104 0.000075 3.187268 15 35 0 -1.636922 0.000117 2.313248 16 1 0 -0.906344 -0.000062 -0.568001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386182 0.000000 3 C 2.413151 1.386181 0.000000 4 C 2.752112 2.374840 1.382866 0.000000 5 C 2.430234 2.791958 2.430236 1.380169 0.000000 6 C 1.382865 2.374841 2.752115 2.346232 1.380168 7 N 2.460028 3.726329 4.233235 3.705832 2.459146 8 O 3.532243 4.671442 4.906845 4.069317 2.692621 9 O 2.692562 4.077257 4.899148 4.644643 3.531756 10 H 3.408666 3.870377 3.408664 2.153153 1.078419 11 N 4.233233 3.726330 2.460031 1.481146 2.459145 12 O 4.906839 4.671440 3.532244 2.297967 2.692616 13 O 4.899152 4.077264 2.692570 2.299023 3.531756 14 H 3.400003 2.160150 1.079333 2.138017 3.397009 15 Br 2.835386 1.883446 2.835385 4.118903 4.675404 16 H 1.079333 2.160150 3.400003 3.831175 3.397007 6 7 8 9 10 6 C 0.000000 7 N 1.481145 0.000000 8 O 2.297968 1.207251 0.000000 9 O 2.299020 1.208225 2.149989 0.000000 10 H 2.153158 2.682121 2.407382 3.878656 0.000000 11 N 3.705831 4.918268 5.010017 5.966719 2.682108 12 O 4.069313 5.010015 4.807141 6.163841 2.407366 13 O 4.644645 5.966721 6.163844 6.941862 3.878643 14 H 3.831177 5.312322 5.959882 5.961185 4.285844 15 Br 4.118903 5.289514 6.360706 5.313186 5.753824 16 H 2.138016 2.652256 3.848709 2.373280 4.285847 11 12 13 14 15 11 N 0.000000 12 O 1.207249 0.000000 13 O 1.208223 2.149983 0.000000 14 H 2.652261 3.848711 2.373292 0.000000 15 Br 5.289518 6.360705 5.313198 2.972430 0.000000 16 H 5.312320 5.959876 5.961189 4.307672 2.972429 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363546 -1.206573 -0.000062 2 6 0 1.045948 0.000004 -0.000017 3 6 0 0.363542 1.206577 0.000004 4 6 0 -1.018919 1.173114 -0.000011 5 6 0 -1.746010 -0.000004 -0.000026 6 6 0 -1.018914 -1.173118 -0.000075 7 7 0 -1.753720 -2.459139 -0.000080 8 8 0 -2.959692 -2.403581 0.000221 9 8 0 -1.093356 -3.470933 -0.000129 10 1 0 -2.824429 -0.000002 -0.000031 11 7 0 -1.753737 2.459129 0.000054 12 8 0 -2.959706 2.403560 0.000079 13 8 0 -1.093387 3.470930 -0.000156 14 1 0 0.880895 2.153839 0.000038 15 35 0 2.929394 0.000007 0.000036 16 1 0 0.880905 -2.153832 -0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6186660 0.4333476 0.2548421 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1038.9827303869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.44D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567402/Gau-29438.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3214.87486257 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089875 -0.000001606 -0.000239398 2 6 0.000065700 0.000000022 -0.000037231 3 6 0.000252418 -0.000000107 0.000046963 4 6 -0.000548046 0.000013760 -0.000322064 5 6 0.000131094 -0.000004109 -0.000072625 6 6 -0.000009408 -0.000007110 0.000635438 7 7 0.000002245 0.000038586 -0.000148286 8 8 0.000036277 -0.000014928 0.000125569 9 8 -0.000014481 -0.000013790 0.000152491 10 1 0.000045511 0.000001417 -0.000026111 11 7 0.000126663 -0.000037867 0.000074841 12 8 -0.000085667 0.000012744 -0.000098881 13 8 -0.000139716 0.000013481 -0.000064363 14 1 -0.000016964 -0.000000003 0.000010287 15 35 0.000081897 -0.000000297 -0.000046023 16 1 -0.000017399 -0.000000192 0.000009394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635438 RMS 0.000151979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329939 RMS 0.000114386 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -5.86D-05 DEPred=-6.08D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 2.5227D-01 6.4670D-02 Trust test= 9.63D-01 RLast= 2.16D-02 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 1 0 Eigenvalues --- 0.00664 0.00664 0.00664 0.01767 0.01802 Eigenvalues --- 0.02176 0.02189 0.02203 0.02208 0.02233 Eigenvalues --- 0.02243 0.02252 0.11948 0.16000 0.16000 Eigenvalues --- 0.16007 0.18946 0.23479 0.23521 0.23966 Eigenvalues --- 0.24623 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25002 0.25065 0.34832 0.35326 0.35667 Eigenvalues --- 0.35704 0.36247 0.43015 0.43365 0.46883 Eigenvalues --- 0.47464 0.47681 0.49529 0.82794 0.89897 Eigenvalues --- 0.89973 0.90028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.62556793D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96801 0.03199 Iteration 1 RMS(Cart)= 0.00093358 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61950 -0.00009 0.00000 -0.00018 -0.00018 2.61932 R2 2.61324 -0.00026 0.00000 -0.00052 -0.00052 2.61271 R3 2.03964 0.00001 -0.00001 0.00005 0.00004 2.03968 R4 2.61950 -0.00009 0.00000 -0.00018 -0.00018 2.61932 R5 3.55920 -0.00009 0.00006 -0.00060 -0.00054 3.55866 R6 2.61324 -0.00026 0.00000 -0.00052 -0.00052 2.61271 R7 2.03964 0.00001 -0.00001 0.00005 0.00004 2.03968 R8 2.60814 -0.00033 0.00000 -0.00068 -0.00068 2.60746 R9 2.79896 -0.00013 -0.00009 -0.00013 -0.00022 2.79874 R10 2.60814 -0.00033 0.00000 -0.00068 -0.00068 2.60746 R11 2.03792 0.00005 -0.00001 0.00016 0.00015 2.03807 R12 2.79896 -0.00013 -0.00009 -0.00013 -0.00022 2.79874 R13 2.28137 -0.00002 -0.00012 0.00016 0.00004 2.28141 R14 2.28321 -0.00006 -0.00011 0.00011 0.00000 2.28321 R15 2.28137 -0.00002 -0.00012 0.00016 0.00004 2.28141 R16 2.28321 -0.00005 -0.00011 0.00011 0.00000 2.28321 A1 2.06132 -0.00012 0.00002 -0.00050 -0.00048 2.06084 A2 2.12698 0.00004 0.00000 0.00012 0.00012 2.12710 A3 2.09488 0.00008 -0.00003 0.00038 0.00036 2.09524 A4 2.11215 -0.00003 -0.00002 0.00001 -0.00001 2.11214 A5 2.08552 0.00002 0.00001 -0.00001 0.00001 2.08552 A6 2.08552 0.00002 0.00001 -0.00001 0.00001 2.08552 A7 2.06132 -0.00012 0.00002 -0.00049 -0.00047 2.06084 A8 2.12698 0.00004 0.00000 0.00011 0.00012 2.12710 A9 2.09489 0.00008 -0.00003 0.00038 0.00035 2.09524 A10 2.14984 0.00028 -0.00001 0.00110 0.00108 2.15093 A11 2.06571 -0.00012 0.00001 -0.00048 -0.00047 2.06524 A12 2.06763 -0.00016 0.00001 -0.00062 -0.00061 2.06702 A13 2.03190 -0.00027 0.00001 -0.00122 -0.00121 2.03069 A14 2.12564 0.00014 -0.00001 0.00061 0.00061 2.12625 A15 2.12565 0.00014 -0.00001 0.00061 0.00060 2.12625 A16 2.14984 0.00028 -0.00002 0.00110 0.00109 2.15093 A17 2.06571 -0.00012 0.00001 -0.00048 -0.00047 2.06524 A18 2.06763 -0.00016 0.00001 -0.00063 -0.00062 2.06702 A19 2.04387 -0.00009 -0.00010 -0.00013 -0.00024 2.04363 A20 2.04424 -0.00012 -0.00008 -0.00030 -0.00038 2.04386 A21 2.19508 0.00021 0.00018 0.00043 0.00061 2.19569 A22 2.04387 -0.00009 -0.00011 -0.00013 -0.00024 2.04363 A23 2.04424 -0.00012 -0.00008 -0.00030 -0.00039 2.04385 A24 2.19508 0.00021 0.00019 0.00043 0.00061 2.19569 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D3 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D6 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D7 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D8 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D11 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D14 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D15 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D17 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D18 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D19 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D20 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D21 -3.14156 0.00001 -0.00019 0.00237 0.00218 -3.13937 D22 0.00026 -0.00001 0.00018 -0.00252 -0.00234 -0.00209 D23 -0.00001 0.00001 -0.00019 0.00243 0.00224 0.00223 D24 -3.14139 -0.00001 0.00018 -0.00247 -0.00229 3.13951 D25 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D27 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D28 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D29 3.14130 0.00002 0.00020 0.00163 0.00183 -3.14005 D30 -0.00005 -0.00001 -0.00019 -0.00143 -0.00162 -0.00168 D31 -0.00024 0.00001 0.00020 0.00159 0.00179 0.00155 D32 3.14159 -0.00001 -0.00019 -0.00147 -0.00167 3.13992 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002338 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-1.530930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008921 0.000397 0.004329 2 6 0 0.005154 0.000004 1.390408 3 6 0 1.191105 -0.000469 2.107868 4 6 0 2.379312 -0.000544 1.400963 5 6 0 2.439239 -0.000150 0.022457 6 6 0 1.230557 0.000315 -0.643093 7 7 0 1.241097 0.000754 -2.124083 8 8 0 2.319792 -0.000985 -2.666229 9 8 0 0.169509 -0.000643 -2.682205 10 1 0 3.379434 -0.000204 -0.505928 11 7 0 3.649860 -0.001081 2.161986 12 8 0 4.673817 0.001252 1.522447 13 8 0 3.569446 0.000823 3.367529 14 1 0 1.204320 -0.000791 3.187139 15 35 0 -1.636515 0.000115 2.313022 16 1 0 -0.906125 0.000761 -0.568115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386084 0.000000 3 C 2.412973 1.386084 0.000000 4 C 2.751244 2.374182 1.382588 0.000000 5 C 2.430386 2.792142 2.430386 1.379808 0.000000 6 C 1.382588 2.374182 2.751244 2.344739 1.379808 7 N 2.459349 3.725481 4.232247 3.704253 2.458288 8 O 3.531572 4.670530 4.905704 4.067627 2.691338 9 O 2.691330 4.075928 4.897802 4.642789 3.530846 10 H 3.408918 3.870640 3.408917 2.153248 1.078498 11 N 4.232248 3.725482 2.459350 1.481029 2.458289 12 O 4.905705 4.670531 3.531573 2.297720 2.691340 13 O 4.897801 4.075928 2.691329 2.298652 3.530846 14 H 3.399892 2.160149 1.079352 2.137997 3.397093 15 Br 2.835052 1.883160 2.835053 4.118097 4.675303 16 H 1.079353 2.160149 3.399892 3.830322 3.397093 6 7 8 9 10 6 C 0.000000 7 N 1.481028 0.000000 8 O 2.297719 1.207272 0.000000 9 O 2.298653 1.208223 2.150342 0.000000 10 H 2.153250 2.681588 2.406188 3.878119 0.000000 11 N 3.704254 4.916557 5.008068 5.964816 2.681585 12 O 4.067629 5.008068 4.804835 6.161810 2.406187 13 O 4.642789 5.964815 6.161807 6.939658 3.878115 14 H 3.830322 5.311350 5.958708 5.959869 4.286009 15 Br 4.118096 5.288531 6.359662 5.311687 5.753801 16 H 2.137997 2.651716 3.848197 2.371996 4.286010 11 12 13 14 15 11 N 0.000000 12 O 1.207272 0.000000 13 O 1.208223 2.150341 0.000000 14 H 2.651717 3.848197 2.371995 0.000000 15 Br 5.288532 6.359662 5.311687 2.972276 0.000000 16 H 5.311351 5.958709 5.959868 4.307658 2.972275 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363450 -1.206486 0.000476 2 6 0 1.045813 0.000001 -0.000037 3 6 0 0.363448 1.206487 -0.000603 4 6 0 -1.018719 1.172369 -0.000647 5 6 0 -1.746329 -0.000001 -0.000134 6 6 0 -1.018717 -1.172370 0.000419 7 7 0 -1.753484 -2.458279 0.000987 8 8 0 -2.959462 -2.402419 -0.000732 9 8 0 -1.092753 -3.469830 -0.000334 10 1 0 -2.824827 0.000000 -0.000166 11 7 0 -1.753488 2.458277 -0.001282 12 8 0 -2.959465 2.402416 0.001080 13 8 0 -1.092757 3.469828 0.000519 14 1 0 0.880693 2.153830 -0.001019 15 35 0 2.928973 0.000002 0.000035 16 1 0 0.880697 -2.153828 0.000913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6191108 0.4334610 0.2549569 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1039.1660426085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.44D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567402/Gau-29438.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3214.87486209 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025761 0.000009010 -0.000087384 2 6 -0.000015715 0.000002612 0.000008913 3 6 0.000061349 -0.000014821 0.000067269 4 6 -0.000121547 -0.000195998 -0.000017737 5 6 0.000129940 -0.000003807 -0.000072608 6 6 -0.000047981 0.000150988 0.000112962 7 7 -0.000016045 -0.000539938 -0.000065451 8 8 -0.000086365 0.000194574 -0.000014187 9 8 0.000086115 0.000193112 -0.000031505 10 1 -0.000033339 -0.000000592 0.000018525 11 7 0.000046958 0.000724818 0.000047539 12 8 -0.000032366 -0.000261391 0.000080468 13 8 0.000071546 -0.000258813 -0.000056332 14 1 -0.000001024 -0.000001672 -0.000022657 15 35 -0.000034670 0.000000062 0.000019519 16 1 0.000018906 0.000001855 0.000012665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724818 RMS 0.000158316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266443 RMS 0.000085499 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= 4.76D-07 DEPred=-1.53D-06 R=-3.11D-01 Trust test=-3.11D-01 RLast= 6.49D-03 DXMaxT set to 7.50D-02 ITU= -1 1 0 -1 0 1 0 Eigenvalues --- 0.00664 0.00664 0.01762 0.01802 0.01895 Eigenvalues --- 0.02176 0.02189 0.02203 0.02208 0.02234 Eigenvalues --- 0.02246 0.02253 0.12521 0.15957 0.16000 Eigenvalues --- 0.16000 0.17890 0.19297 0.23500 0.23522 Eigenvalues --- 0.24547 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25174 0.34833 0.35539 0.35667 Eigenvalues --- 0.35720 0.38841 0.42579 0.43012 0.46880 Eigenvalues --- 0.46884 0.47681 0.48614 0.83806 0.89897 Eigenvalues --- 0.89956 0.90028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.16338594D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46488 0.59198 -0.05685 Iteration 1 RMS(Cart)= 0.00283757 RMS(Int)= 0.00001780 Iteration 2 RMS(Cart)= 0.00001571 RMS(Int)= 0.00001120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61932 0.00006 0.00010 -0.00058 -0.00048 2.61884 R2 2.61271 0.00000 0.00028 -0.00202 -0.00174 2.61097 R3 2.03968 -0.00002 0.00001 0.00021 0.00021 2.03989 R4 2.61932 0.00006 0.00010 -0.00057 -0.00048 2.61884 R5 3.55866 0.00004 0.00019 -0.00213 -0.00194 3.55672 R6 2.61271 0.00000 0.00028 -0.00202 -0.00174 2.61097 R7 2.03968 -0.00002 0.00000 0.00021 0.00021 2.03989 R8 2.60746 0.00007 0.00037 -0.00253 -0.00216 2.60530 R9 2.79874 0.00011 0.00028 0.00080 0.00108 2.79982 R10 2.60746 0.00007 0.00037 -0.00253 -0.00216 2.60530 R11 2.03807 -0.00004 -0.00006 0.00062 0.00056 2.03862 R12 2.79874 0.00011 0.00028 0.00080 0.00108 2.79981 R13 2.28141 -0.00007 0.00019 0.00010 0.00028 2.28170 R14 2.28321 -0.00006 0.00020 -0.00009 0.00011 2.28332 R15 2.28141 -0.00007 0.00019 0.00011 0.00030 2.28171 R16 2.28321 -0.00006 0.00020 -0.00008 0.00011 2.28333 A1 2.06084 0.00000 0.00022 -0.00182 -0.00161 2.05924 A2 2.12710 0.00000 -0.00007 0.00044 0.00037 2.12747 A3 2.09524 0.00000 -0.00014 0.00138 0.00124 2.09648 A4 2.11214 0.00000 0.00005 -0.00006 -0.00001 2.11213 A5 2.08552 0.00000 -0.00003 0.00003 0.00000 2.08553 A6 2.08552 0.00000 -0.00003 0.00003 0.00000 2.08552 A7 2.06084 0.00000 0.00022 -0.00181 -0.00159 2.05925 A8 2.12710 0.00000 -0.00007 0.00043 0.00036 2.12746 A9 2.09524 0.00000 -0.00014 0.00138 0.00123 2.09647 A10 2.15093 0.00002 -0.00055 0.00413 0.00358 2.15451 A11 2.06524 -0.00001 0.00024 -0.00180 -0.00156 2.06368 A12 2.06702 0.00000 0.00031 -0.00233 -0.00202 2.06500 A13 2.03069 -0.00003 0.00062 -0.00459 -0.00397 2.02672 A14 2.12625 0.00001 -0.00031 0.00231 0.00200 2.12825 A15 2.12625 0.00001 -0.00031 0.00228 0.00197 2.12822 A16 2.15093 0.00002 -0.00055 0.00415 0.00359 2.15452 A17 2.06524 -0.00001 0.00024 -0.00180 -0.00156 2.06368 A18 2.06702 0.00000 0.00031 -0.00234 -0.00203 2.06499 A19 2.04363 0.00003 0.00031 -0.00074 -0.00048 2.04315 A20 2.04386 0.00006 0.00035 -0.00129 -0.00099 2.04286 A21 2.19569 -0.00009 -0.00065 0.00208 0.00137 2.19707 A22 2.04363 0.00003 0.00031 -0.00074 -0.00044 2.04319 A23 2.04385 0.00007 0.00036 -0.00130 -0.00096 2.04289 A24 2.19569 -0.00009 -0.00066 0.00208 0.00140 2.19709 D1 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00004 D2 3.14158 0.00000 -0.00001 0.00009 0.00008 -3.14152 D3 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D4 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 D5 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 D6 -3.14158 -0.00001 0.00001 -0.00021 -0.00020 3.14141 D7 -3.14158 0.00000 -0.00002 0.00008 0.00006 -3.14152 D8 0.00001 0.00000 0.00001 -0.00012 -0.00011 -0.00010 D9 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D10 -3.14158 0.00000 -0.00001 0.00002 0.00002 -3.14156 D11 3.14159 0.00000 0.00001 -0.00005 -0.00003 3.14155 D12 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D13 0.00002 -0.00001 0.00000 -0.00009 -0.00008 -0.00006 D14 -3.14157 -0.00001 -0.00003 0.00008 0.00005 -3.14152 D15 -3.14159 0.00000 0.00001 -0.00011 -0.00010 3.14150 D16 0.00001 0.00000 -0.00002 0.00006 0.00004 0.00004 D17 -0.00002 0.00000 -0.00002 0.00012 0.00010 0.00009 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 3.14157 0.00001 0.00001 -0.00004 -0.00003 3.14154 D20 -0.00002 0.00001 0.00004 -0.00015 -0.00012 -0.00014 D21 -3.13937 -0.00026 -0.00083 -0.00404 -0.00487 3.13895 D22 -0.00209 0.00026 0.00094 0.00340 0.00434 0.00225 D23 0.00223 -0.00027 -0.00086 -0.00388 -0.00474 -0.00251 D24 3.13951 0.00026 0.00091 0.00356 0.00446 -3.13921 D25 0.00000 0.00000 0.00003 -0.00008 -0.00005 -0.00005 D26 3.14159 0.00000 0.00000 0.00013 0.00013 -3.14147 D27 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D28 0.00000 0.00000 -0.00002 0.00023 0.00021 0.00021 D29 -3.14005 -0.00020 -0.00134 -0.00742 -0.00877 3.13437 D30 -0.00168 0.00020 0.00121 0.00811 0.00933 0.00765 D31 0.00155 -0.00020 -0.00132 -0.00762 -0.00893 -0.00739 D32 3.13992 0.00020 0.00124 0.00792 0.00916 -3.13411 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.009178 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-6.111677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009234 -0.001448 0.004401 2 6 0 0.005467 -0.000073 1.390225 3 6 0 1.191207 0.000906 2.107547 4 6 0 2.377491 0.000468 1.399213 5 6 0 2.440097 -0.000961 0.021971 6 6 0 1.231095 -0.001859 -0.640628 7 7 0 1.241703 -0.003566 -2.122187 8 8 0 2.320789 0.003872 -2.663840 9 8 0 0.169562 0.003728 -2.679325 10 1 0 3.380540 -0.001277 -0.506577 11 7 0 3.648557 0.001410 2.160483 12 8 0 4.672340 -0.001841 1.520373 13 8 0 3.567023 0.000096 3.366012 14 1 0 1.204821 0.001951 3.186925 15 35 0 -1.635305 0.000412 2.312342 16 1 0 -0.905696 -0.002267 -0.568440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385830 0.000000 3 C 2.412527 1.385833 0.000000 4 C 2.748480 2.372041 1.381668 0.000000 5 C 2.430926 2.792766 2.430917 1.378665 0.000000 6 C 1.381668 2.372031 2.748466 2.339910 1.378667 7 N 2.457918 3.723618 4.230038 3.700039 2.456332 8 O 3.530272 4.668637 4.903273 4.063450 2.688463 9 O 2.688515 4.072858 4.894681 4.637826 3.528788 10 H 3.409809 3.871560 3.409813 2.153635 1.078794 11 N 4.230055 3.723628 2.457920 1.481601 2.456342 12 O 4.903338 4.668688 3.530306 2.298046 2.688516 13 O 4.894721 4.072888 2.688538 2.298540 3.528821 14 H 3.399691 2.160228 1.079465 2.138006 3.397477 15 Br 2.833921 1.882135 2.833922 4.115378 4.674902 16 H 1.079465 2.160229 3.399694 3.827660 3.397486 6 7 8 9 10 6 C 0.000000 7 N 1.481598 0.000000 8 O 2.298010 1.207423 0.000000 9 O 2.298514 1.208280 2.151283 0.000000 10 H 2.153621 2.680453 2.403514 3.877014 0.000000 11 N 3.700048 4.912661 5.003705 5.960465 2.680494 12 O 4.063507 5.003751 4.799735 6.157313 2.403596 13 O 4.637858 5.960492 6.157291 6.934613 3.877077 14 H 3.827645 5.309243 5.956243 5.956899 4.286691 15 Br 4.115373 5.286042 6.357128 5.307946 5.753695 16 H 2.138010 2.650557 3.847199 2.368976 4.286682 11 12 13 14 15 11 N 0.000000 12 O 1.207428 0.000000 13 O 1.208284 2.151305 0.000000 14 H 2.650552 3.847219 2.368982 0.000000 15 Br 5.286044 6.357170 5.307960 2.971736 0.000000 16 H 5.309261 5.956309 5.956940 4.307791 2.971741 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363403 -1.206268 -0.001918 2 6 0 1.045626 0.000005 -0.000310 3 6 0 0.363362 1.206258 0.000919 4 6 0 -1.017828 1.169935 0.000492 5 6 0 -1.747140 -0.000030 -0.001160 6 6 0 -1.017789 -1.169973 -0.002302 7 7 0 -1.752877 -2.456353 -0.004257 8 8 0 -2.958956 -2.399887 0.003209 9 8 0 -1.091169 -3.467310 0.002827 10 1 0 -2.825934 -0.000062 -0.001462 11 7 0 -1.752944 2.456304 0.001701 12 8 0 -2.959047 2.399846 -0.001544 13 8 0 -1.091256 3.467302 0.000581 14 1 0 0.880301 2.153896 0.002147 15 35 0 2.927761 0.000035 0.000149 16 1 0 0.880365 -2.153893 -0.002933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6201498 0.4337663 0.2552388 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1039.6080809553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.43D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567402/Gau-29438.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3214.87483502 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410721 -0.000051858 0.000388951 2 6 -0.000222831 0.000022793 0.000127337 3 6 -0.000547747 0.000010180 0.000150592 4 6 0.001634885 0.000240123 0.001164362 5 6 0.000169419 -0.000024383 -0.000096817 6 6 -0.000144909 -0.000677183 -0.001994458 7 7 -0.000054712 0.002508859 0.000258055 8 8 -0.000548288 -0.000901001 -0.000205444 9 8 0.000450716 -0.000894904 -0.000384994 10 1 -0.000296201 -0.000009272 0.000168059 11 7 -0.000235977 -0.000811212 -0.000079926 12 8 -0.000130372 0.000296164 0.000581140 13 8 0.000561034 0.000289653 -0.000203451 14 1 0.000058165 0.000004741 -0.000154870 15 35 -0.000445285 0.000001790 0.000250283 16 1 0.000162826 -0.000004488 0.000031179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508859 RMS 0.000645490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272702 RMS 0.000449475 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 DE= 2.71D-05 DEPred=-6.11D-06 R=-4.43D+00 Trust test=-4.43D+00 RLast= 2.26D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00664 0.00664 0.01770 0.01804 0.02176 Eigenvalues --- 0.02189 0.02203 0.02208 0.02231 0.02242 Eigenvalues --- 0.02252 0.04179 0.12284 0.15969 0.16000 Eigenvalues --- 0.16000 0.18476 0.19188 0.22683 0.23525 Eigenvalues --- 0.23531 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25251 0.34833 0.35347 0.35667 Eigenvalues --- 0.35717 0.38747 0.42999 0.44068 0.46883 Eigenvalues --- 0.47101 0.47681 0.54157 0.84947 0.89897 Eigenvalues --- 0.90012 0.90029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.74450188D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.12779 0.35448 0.48574 0.03199 Iteration 1 RMS(Cart)= 0.00251074 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61884 0.00052 0.00051 0.00009 0.00060 2.61944 R2 2.61097 0.00079 0.00179 -0.00008 0.00170 2.61268 R3 2.03989 -0.00015 -0.00022 -0.00005 -0.00027 2.03963 R4 2.61884 0.00052 0.00051 0.00009 0.00060 2.61944 R5 3.55672 0.00051 0.00203 0.00010 0.00212 3.55884 R6 2.61097 0.00079 0.00179 -0.00008 0.00170 2.61268 R7 2.03989 -0.00015 -0.00022 -0.00005 -0.00026 2.03963 R8 2.60530 0.00127 0.00223 0.00002 0.00225 2.60755 R9 2.79982 0.00032 -0.00092 0.00009 -0.00083 2.79899 R10 2.60530 0.00127 0.00223 0.00002 0.00225 2.60755 R11 2.03862 -0.00034 -0.00058 -0.00007 -0.00064 2.03798 R12 2.79981 0.00033 -0.00092 0.00010 -0.00082 2.79899 R13 2.28170 -0.00040 -0.00039 0.00003 -0.00035 2.28134 R14 2.28332 -0.00023 -0.00020 0.00003 -0.00017 2.28315 R15 2.28171 -0.00042 -0.00040 0.00003 -0.00037 2.28134 R16 2.28333 -0.00024 -0.00021 0.00003 -0.00018 2.28315 A1 2.05924 0.00038 0.00167 -0.00012 0.00155 2.06079 A2 2.12747 -0.00013 -0.00038 0.00003 -0.00035 2.12712 A3 2.09648 -0.00025 -0.00129 0.00009 -0.00120 2.09528 A4 2.11213 0.00008 -0.00001 0.00000 -0.00001 2.11213 A5 2.08553 -0.00004 0.00001 0.00000 0.00000 2.08553 A6 2.08552 -0.00004 0.00001 0.00000 0.00000 2.08553 A7 2.05925 0.00037 0.00166 -0.00012 0.00154 2.06079 A8 2.12746 -0.00012 -0.00037 0.00003 -0.00034 2.12712 A9 2.09647 -0.00025 -0.00128 0.00009 -0.00120 2.09528 A10 2.15451 -0.00077 -0.00370 0.00028 -0.00342 2.15109 A11 2.06368 0.00031 0.00161 -0.00015 0.00147 2.06515 A12 2.06500 0.00046 0.00209 -0.00014 0.00195 2.06695 A13 2.02672 0.00071 0.00410 -0.00034 0.00376 2.03048 A14 2.12825 -0.00035 -0.00206 0.00017 -0.00190 2.12635 A15 2.12822 -0.00035 -0.00204 0.00017 -0.00187 2.12635 A16 2.15452 -0.00077 -0.00371 0.00028 -0.00343 2.15109 A17 2.06368 0.00031 0.00161 -0.00015 0.00147 2.06515 A18 2.06499 0.00046 0.00210 -0.00014 0.00196 2.06695 A19 2.04315 0.00025 0.00044 0.00007 0.00051 2.04366 A20 2.04286 0.00052 0.00098 0.00017 0.00116 2.04402 A21 2.19707 -0.00074 -0.00133 -0.00023 -0.00156 2.19550 A22 2.04319 0.00023 0.00040 0.00006 0.00047 2.04366 A23 2.04289 0.00051 0.00096 0.00017 0.00113 2.04402 A24 2.19709 -0.00074 -0.00135 -0.00023 -0.00158 2.19551 D1 0.00004 -0.00001 -0.00004 0.00000 -0.00004 0.00000 D2 -3.14152 -0.00001 -0.00008 0.00000 -0.00008 3.14159 D3 3.14154 0.00001 0.00004 0.00000 0.00004 3.14159 D4 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 D5 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 D6 3.14141 0.00003 0.00018 0.00000 0.00018 3.14159 D7 -3.14152 0.00001 -0.00007 0.00000 -0.00007 -3.14159 D8 -0.00010 0.00002 0.00011 -0.00001 0.00010 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14156 0.00000 -0.00002 0.00000 -0.00003 -3.14159 D11 3.14155 0.00000 0.00004 0.00000 0.00004 -3.14159 D12 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 D13 -0.00006 0.00001 0.00007 -0.00001 0.00006 0.00000 D14 -3.14152 0.00001 -0.00008 0.00000 -0.00007 -3.14159 D15 3.14150 0.00000 0.00010 0.00000 0.00009 3.14159 D16 0.00004 0.00000 -0.00005 0.00001 -0.00004 0.00000 D17 0.00009 0.00000 -0.00010 0.00002 -0.00008 0.00000 D18 -3.14159 -0.00001 -0.00001 0.00000 -0.00001 3.14159 D19 3.14154 0.00000 0.00005 0.00000 0.00005 3.14159 D20 -0.00014 -0.00001 0.00013 -0.00001 0.00012 -0.00001 D21 3.13895 0.00030 0.00292 -0.00039 0.00254 3.14149 D22 0.00225 -0.00030 -0.00239 0.00028 -0.00211 0.00014 D23 -0.00251 0.00030 0.00279 -0.00037 0.00241 -0.00010 D24 -3.13921 -0.00030 -0.00253 0.00029 -0.00223 -3.14145 D25 -0.00005 -0.00002 0.00006 -0.00001 0.00005 0.00000 D26 -3.14147 -0.00003 -0.00012 0.00000 -0.00012 -3.14159 D27 -3.14156 -0.00001 -0.00003 0.00000 -0.00003 -3.14159 D28 0.00021 -0.00002 -0.00020 0.00001 -0.00020 0.00001 D29 3.13437 0.00091 0.00690 0.00037 0.00727 -3.14155 D30 0.00765 -0.00092 -0.00749 -0.00025 -0.00773 -0.00008 D31 -0.00739 0.00092 0.00707 0.00036 0.00743 0.00004 D32 -3.13411 -0.00091 -0.00732 -0.00026 -0.00758 3.14150 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.007499 0.001800 NO RMS Displacement 0.002507 0.001200 NO Predicted change in Energy=-2.905313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008879 -0.000015 0.004294 2 6 0 0.005101 0.000008 1.390439 3 6 0 1.191114 0.000021 2.107923 4 6 0 2.379261 0.000017 1.400954 5 6 0 2.439332 -0.000005 0.022406 6 6 0 1.230539 -0.000018 -0.643044 7 7 0 1.241031 -0.000045 -2.124171 8 8 0 2.319661 -0.000096 -2.666365 9 8 0 0.169544 -0.000153 -2.682418 10 1 0 3.379488 -0.000002 -0.505959 11 7 0 3.649897 0.000027 2.162089 12 8 0 4.673862 -0.000092 1.522626 13 8 0 3.569640 -0.000111 3.367610 14 1 0 1.204356 0.000033 3.187167 15 35 0 -1.636652 0.000015 2.313101 16 1 0 -0.906129 -0.000032 -0.568158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386150 0.000000 3 C 2.413076 1.386150 0.000000 4 C 2.751248 2.374183 1.382570 0.000000 5 C 2.430520 2.792309 2.430520 1.379856 0.000000 6 C 1.382570 2.374184 2.751249 2.344672 1.379856 7 N 2.459382 3.725587 4.232389 3.704331 2.458397 8 O 3.531590 4.670636 4.905858 4.067755 2.691433 9 O 2.691512 4.076175 4.898058 4.642927 3.531007 10 H 3.409012 3.870763 3.409012 2.153316 1.078454 11 N 4.232386 3.725585 2.459380 1.481163 2.458396 12 O 4.905853 4.670632 3.531587 2.297825 2.691428 13 O 4.898052 4.076168 2.691504 2.298856 3.531004 14 H 3.399977 2.160195 1.079324 2.137980 3.397186 15 Br 2.835200 1.883258 2.835200 4.118200 4.675567 16 H 1.079324 2.160195 3.399976 3.830298 3.397186 6 7 8 9 10 6 C 0.000000 7 N 1.481164 0.000000 8 O 2.297828 1.207235 0.000000 9 O 2.298860 1.208190 2.150177 0.000000 10 H 2.153317 2.681718 2.406364 3.878236 0.000000 11 N 3.704330 4.916773 5.008342 5.965074 2.681716 12 O 4.067751 5.008339 4.805196 6.162084 2.406358 13 O 4.642923 5.965071 6.162086 6.939992 3.878233 14 H 3.830300 5.311464 5.958837 5.960106 4.286067 15 Br 4.118200 5.288708 6.359834 5.312020 5.754021 16 H 2.137980 2.651691 3.848141 2.372165 4.286068 11 12 13 14 15 11 N 0.000000 12 O 1.207235 0.000000 13 O 1.208190 2.150180 0.000000 14 H 2.651689 3.848138 2.372156 0.000000 15 Br 5.288706 6.359830 5.312012 2.972427 0.000000 16 H 5.311461 5.958832 5.960099 4.307739 2.972426 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363425 -1.206538 0.000015 2 6 0 1.045834 -0.000002 0.000018 3 6 0 0.363433 1.206538 0.000033 4 6 0 -1.018714 1.172339 0.000050 5 6 0 -1.746475 0.000006 0.000049 6 6 0 -1.018721 -1.172332 0.000033 7 7 0 -1.753518 -2.458381 0.000028 8 8 0 -2.959463 -2.402591 -0.000005 9 8 0 -1.092940 -3.469995 -0.000083 10 1 0 -2.824929 0.000010 0.000069 11 7 0 -1.753502 2.458392 0.000062 12 8 0 -2.959447 2.402605 -0.000037 13 8 0 -1.092914 3.469998 -0.000094 14 1 0 0.880644 2.153868 0.000029 15 35 0 2.929092 -0.000008 -0.000004 16 1 0 0.880631 -2.153871 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6190493 0.4334336 0.2549369 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1039.1348660830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.44D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567402/Gau-29438.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3214.87486397 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0020 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003301 0.000000550 -0.000000729 2 6 -0.000004558 -0.000000942 0.000002479 3 6 -0.000001474 0.000000959 0.000003085 4 6 -0.000035021 0.000009925 -0.000005651 5 6 0.000024135 0.000002344 -0.000013708 6 6 -0.000013475 0.000004700 0.000032337 7 7 -0.000007545 -0.000021919 -0.000045736 8 8 -0.000008016 0.000007847 0.000000828 9 8 0.000014070 0.000007982 0.000005161 10 1 -0.000008641 -0.000000163 0.000004778 11 7 0.000033458 -0.000041302 0.000029124 12 8 -0.000003828 0.000014832 0.000007789 13 8 0.000004792 0.000014924 -0.000014255 14 1 0.000000803 0.000000144 -0.000003073 15 35 0.000005661 -0.000000041 -0.000003190 16 1 0.000002940 0.000000159 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045736 RMS 0.000015176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041173 RMS 0.000009020 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 DE= -2.90D-05 DEPred=-2.91D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4090D-02 5.5560D-02 Trust test= 9.97D-01 RLast= 1.85D-02 DXMaxT set to 5.56D-02 ITU= 1 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00664 0.00664 0.01768 0.01803 0.02176 Eigenvalues --- 0.02189 0.02203 0.02208 0.02231 0.02243 Eigenvalues --- 0.02252 0.10158 0.12269 0.15926 0.16000 Eigenvalues --- 0.16000 0.17448 0.19318 0.23507 0.23522 Eigenvalues --- 0.24672 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25271 0.34833 0.35483 0.35667 Eigenvalues --- 0.35719 0.39598 0.43011 0.45011 0.46883 Eigenvalues --- 0.47062 0.47681 0.54930 0.81693 0.89897 Eigenvalues --- 0.90010 0.90030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.15798258D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91220 0.01096 0.03942 0.04063 -0.00320 Iteration 1 RMS(Cart)= 0.00005908 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61944 0.00000 -0.00001 0.00001 0.00000 2.61944 R2 2.61268 0.00000 0.00000 -0.00001 -0.00001 2.61267 R3 2.03963 0.00000 0.00001 -0.00001 -0.00001 2.03962 R4 2.61944 0.00000 -0.00001 0.00001 0.00000 2.61944 R5 3.55884 -0.00001 -0.00002 -0.00001 -0.00003 3.55881 R6 2.61268 0.00000 0.00000 -0.00001 -0.00001 2.61267 R7 2.03963 0.00000 0.00001 -0.00001 -0.00001 2.03962 R8 2.60755 0.00002 -0.00001 0.00003 0.00002 2.60757 R9 2.79899 0.00004 0.00001 0.00014 0.00015 2.79914 R10 2.60755 0.00002 -0.00001 0.00003 0.00002 2.60757 R11 2.03798 -0.00001 0.00001 -0.00003 -0.00002 2.03796 R12 2.79899 0.00004 0.00001 0.00014 0.00015 2.79914 R13 2.28134 -0.00001 0.00002 -0.00004 -0.00002 2.28133 R14 2.28315 -0.00001 0.00002 -0.00004 -0.00003 2.28312 R15 2.28134 -0.00001 0.00002 -0.00004 -0.00002 2.28133 R16 2.28315 -0.00001 0.00002 -0.00004 -0.00003 2.28312 A1 2.06079 0.00000 0.00000 -0.00001 0.00000 2.06079 A2 2.12712 0.00000 0.00000 0.00001 0.00001 2.12713 A3 2.09528 0.00000 0.00000 0.00000 0.00000 2.09527 A4 2.11213 0.00000 0.00000 0.00000 0.00000 2.11213 A5 2.08553 0.00000 0.00000 0.00000 0.00000 2.08553 A6 2.08553 0.00000 0.00000 0.00000 0.00000 2.08553 A7 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 A8 2.12712 0.00000 0.00000 0.00001 0.00000 2.12713 A9 2.09528 0.00000 0.00000 0.00000 0.00000 2.09527 A10 2.15109 0.00000 -0.00001 0.00003 0.00002 2.15111 A11 2.06515 0.00000 0.00001 -0.00003 -0.00002 2.06513 A12 2.06695 0.00000 0.00001 0.00000 0.00000 2.06695 A13 2.03048 0.00000 0.00002 -0.00005 -0.00003 2.03045 A14 2.12635 0.00000 -0.00001 0.00003 0.00002 2.12637 A15 2.12635 0.00000 -0.00001 0.00002 0.00002 2.12637 A16 2.15109 0.00000 -0.00001 0.00003 0.00002 2.15111 A17 2.06515 0.00000 0.00001 -0.00003 -0.00002 2.06513 A18 2.06695 0.00000 0.00001 0.00000 0.00000 2.06695 A19 2.04366 0.00000 0.00001 -0.00002 -0.00001 2.04366 A20 2.04402 0.00000 0.00000 -0.00001 -0.00001 2.04401 A21 2.19550 0.00000 -0.00001 0.00003 0.00002 2.19552 A22 2.04366 0.00000 0.00001 -0.00001 0.00000 2.04366 A23 2.04402 0.00000 0.00000 0.00000 -0.00001 2.04401 A24 2.19551 -0.00001 -0.00001 0.00002 0.00001 2.19552 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 -0.00001 -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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 3.14149 0.00002 0.00009 0.00003 0.00012 -3.14158 D22 0.00014 -0.00002 -0.00008 -0.00005 -0.00013 0.00001 D23 -0.00010 0.00002 0.00009 0.00003 0.00011 0.00001 D24 -3.14145 -0.00002 -0.00008 -0.00006 -0.00014 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -3.14155 -0.00001 -0.00005 -0.00001 -0.00006 3.14158 D30 -0.00008 0.00001 0.00004 0.00003 0.00007 -0.00001 D31 0.00004 -0.00001 -0.00005 0.00000 -0.00006 -0.00002 D32 3.14150 0.00001 0.00004 0.00004 0.00008 3.14158 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000184 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.248453D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3861 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3826 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0793 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3861 -DE/DX = 0.0 ! ! R5 R(2,15) 1.8833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3826 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0793 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3799 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4812 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3799 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0785 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4812 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2072 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2082 -DE/DX = 0.0 ! ! R15 R(11,12) 1.2072 -DE/DX = 0.0 ! ! R16 R(11,13) 1.2082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0745 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.875 -DE/DX = 0.0 ! ! A3 A(6,1,16) 120.0505 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0159 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.492 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.492 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0745 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.8751 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.0505 -DE/DX = 0.0 ! ! A10 A(3,4,5) 123.2486 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.3242 -DE/DX = 0.0 ! ! A12 A(5,4,11) 118.4273 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.338 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.831 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.831 -DE/DX = 0.0 ! ! A16 A(1,6,5) 123.2485 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.3242 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.4273 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.0931 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.1138 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.7931 -DE/DX = 0.0 ! ! A22 A(4,11,12) 117.0929 -DE/DX = 0.0 ! ! A23 A(4,11,13) 117.1136 -DE/DX = 0.0 ! ! A24 A(12,11,13) 125.7935 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.9999 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -180.0001 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.9997 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9998 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.9997 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 179.9997 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9998 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) -0.0007 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) -180.0061 -DE/DX = 0.0 ! ! D22 D(3,4,11,13) 0.008 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -0.0058 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -179.9917 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9998 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) -179.9997 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 0.0006 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 180.0026 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -0.0049 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0023 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 179.9949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008879 -0.000015 0.004294 2 6 0 0.005101 0.000008 1.390439 3 6 0 1.191114 0.000021 2.107923 4 6 0 2.379261 0.000017 1.400954 5 6 0 2.439332 -0.000005 0.022406 6 6 0 1.230539 -0.000018 -0.643044 7 7 0 1.241031 -0.000045 -2.124171 8 8 0 2.319661 -0.000096 -2.666365 9 8 0 0.169544 -0.000153 -2.682418 10 1 0 3.379488 -0.000002 -0.505959 11 7 0 3.649897 0.000027 2.162089 12 8 0 4.673862 -0.000092 1.522626 13 8 0 3.569640 -0.000111 3.367610 14 1 0 1.204356 0.000033 3.187167 15 35 0 -1.636652 0.000015 2.313101 16 1 0 -0.906129 -0.000032 -0.568158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386150 0.000000 3 C 2.413076 1.386150 0.000000 4 C 2.751248 2.374183 1.382570 0.000000 5 C 2.430520 2.792309 2.430520 1.379856 0.000000 6 C 1.382570 2.374184 2.751249 2.344672 1.379856 7 N 2.459382 3.725587 4.232389 3.704331 2.458397 8 O 3.531590 4.670636 4.905858 4.067755 2.691433 9 O 2.691512 4.076175 4.898058 4.642927 3.531007 10 H 3.409012 3.870763 3.409012 2.153316 1.078454 11 N 4.232386 3.725585 2.459380 1.481163 2.458396 12 O 4.905853 4.670632 3.531587 2.297825 2.691428 13 O 4.898052 4.076168 2.691504 2.298856 3.531004 14 H 3.399977 2.160195 1.079324 2.137980 3.397186 15 Br 2.835200 1.883258 2.835200 4.118200 4.675567 16 H 1.079324 2.160195 3.399976 3.830298 3.397186 6 7 8 9 10 6 C 0.000000 7 N 1.481164 0.000000 8 O 2.297828 1.207235 0.000000 9 O 2.298860 1.208190 2.150177 0.000000 10 H 2.153317 2.681718 2.406364 3.878236 0.000000 11 N 3.704330 4.916773 5.008342 5.965074 2.681716 12 O 4.067751 5.008339 4.805196 6.162084 2.406358 13 O 4.642923 5.965071 6.162086 6.939992 3.878233 14 H 3.830300 5.311464 5.958837 5.960106 4.286067 15 Br 4.118200 5.288708 6.359834 5.312020 5.754021 16 H 2.137980 2.651691 3.848141 2.372165 4.286068 11 12 13 14 15 11 N 0.000000 12 O 1.207235 0.000000 13 O 1.208190 2.150180 0.000000 14 H 2.651689 3.848138 2.372156 0.000000 15 Br 5.288706 6.359830 5.312012 2.972427 0.000000 16 H 5.311461 5.958832 5.960099 4.307739 2.972426 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363425 -1.206538 0.000015 2 6 0 1.045834 -0.000002 0.000018 3 6 0 0.363433 1.206538 0.000033 4 6 0 -1.018714 1.172339 0.000050 5 6 0 -1.746475 0.000006 0.000049 6 6 0 -1.018721 -1.172332 0.000033 7 7 0 -1.753518 -2.458381 0.000028 8 8 0 -2.959463 -2.402591 -0.000005 9 8 0 -1.092940 -3.469995 -0.000083 10 1 0 -2.824929 0.000010 0.000069 11 7 0 -1.753502 2.458392 0.000062 12 8 0 -2.959447 2.402605 -0.000037 13 8 0 -1.092914 3.469998 -0.000094 14 1 0 0.880644 2.153868 0.000029 15 35 0 2.929092 -0.000008 -0.000004 16 1 0 0.880631 -2.153871 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6190493 0.4334336 0.2549369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.41412 -63.40198 -57.22252 -57.22009 -57.21998 Alpha occ. eigenvalues -- -19.68995 -19.68995 -19.68965 -19.68965 -15.03056 Alpha occ. eigenvalues -- -15.03055 -10.65752 -10.65169 -10.65168 -10.61785 Alpha occ. eigenvalues -- -10.61783 -10.61638 -9.06635 -6.88966 -6.88040 Alpha occ. eigenvalues -- -6.88006 -2.92357 -2.92022 -2.91986 -2.91134 Alpha occ. eigenvalues -- -2.91134 -1.40497 -1.40480 -1.21860 -1.21843 Alpha occ. eigenvalues -- -1.06042 -0.96964 -0.96927 -0.88191 -0.84554 Alpha occ. eigenvalues -- -0.83848 -0.72385 -0.71366 -0.69147 -0.66328 Alpha occ. eigenvalues -- -0.65969 -0.64891 -0.64349 -0.62999 -0.62674 Alpha occ. eigenvalues -- -0.59497 -0.54399 -0.52156 -0.51098 -0.48183 Alpha occ. eigenvalues -- -0.43006 -0.42532 -0.41853 -0.41276 -0.41139 Alpha occ. eigenvalues -- -0.41102 -0.41092 -0.38619 -0.38522 -0.34764 Alpha virt. eigenvalues -- -0.09065 -0.07500 -0.01461 0.00160 0.02332 Alpha virt. eigenvalues -- 0.07536 0.09916 0.10922 0.13452 0.14810 Alpha virt. eigenvalues -- 0.16726 0.18828 0.19820 0.21593 0.23492 Alpha virt. eigenvalues -- 0.24419 0.25414 0.27557 0.28005 0.28247 Alpha virt. eigenvalues -- 0.29669 0.29732 0.30306 0.31581 0.31945 Alpha virt. eigenvalues -- 0.33062 0.35727 0.35858 0.36032 0.36936 Alpha virt. eigenvalues -- 0.37160 0.37324 0.37953 0.38796 0.40578 Alpha virt. eigenvalues -- 0.43038 0.43340 0.44904 0.44980 0.48087 Alpha virt. eigenvalues -- 0.48978 0.49318 0.49501 0.50706 0.52079 Alpha virt. eigenvalues -- 0.53368 0.54226 0.55377 0.57177 0.58760 Alpha virt. eigenvalues -- 0.59454 0.59932 0.60786 0.62694 0.63270 Alpha virt. eigenvalues -- 0.65650 0.66037 0.68143 0.69115 0.69324 Alpha virt. eigenvalues -- 0.70489 0.71051 0.71467 0.71696 0.72916 Alpha virt. eigenvalues -- 0.73578 0.75628 0.75757 0.76039 0.78498 Alpha virt. eigenvalues -- 0.80262 0.81473 0.82857 0.83000 0.84339 Alpha virt. eigenvalues -- 0.85177 0.86415 0.89659 0.89923 0.93559 Alpha virt. eigenvalues -- 0.95335 0.95661 0.97049 0.97624 0.97825 Alpha virt. eigenvalues -- 0.99800 1.00259 1.01898 1.02998 1.06323 Alpha virt. eigenvalues -- 1.07990 1.08866 1.10963 1.11139 1.14300 Alpha virt. eigenvalues -- 1.15033 1.17636 1.21773 1.22676 1.23750 Alpha virt. eigenvalues -- 1.24912 1.25851 1.26965 1.32337 1.33100 Alpha virt. eigenvalues -- 1.36958 1.39432 1.39926 1.43927 1.45262 Alpha virt. eigenvalues -- 1.46867 1.48306 1.49020 1.49586 1.49726 Alpha virt. eigenvalues -- 1.50067 1.50499 1.50916 1.54677 1.54955 Alpha virt. eigenvalues -- 1.55120 1.57004 1.58095 1.58135 1.58366 Alpha virt. eigenvalues -- 1.63979 1.66877 1.67228 1.67596 1.67707 Alpha virt. eigenvalues -- 1.70264 1.70498 1.72228 1.74774 1.76164 Alpha virt. eigenvalues -- 1.78454 1.78482 1.79749 1.80285 1.83228 Alpha virt. eigenvalues -- 1.84348 1.86858 1.87687 1.90190 1.90254 Alpha virt. eigenvalues -- 1.93654 1.94958 1.97581 1.98137 2.01649 Alpha virt. eigenvalues -- 2.03752 2.05715 2.08938 2.09885 2.13620 Alpha virt. eigenvalues -- 2.15629 2.19987 2.20861 2.21372 2.22125 Alpha virt. eigenvalues -- 2.23236 2.24583 2.24835 2.26745 2.27277 Alpha virt. eigenvalues -- 2.28187 2.30631 2.30711 2.33314 2.35171 Alpha virt. eigenvalues -- 2.35728 2.41125 2.43213 2.45455 2.46824 Alpha virt. eigenvalues -- 2.48527 2.48971 2.52715 2.53074 2.60446 Alpha virt. eigenvalues -- 2.60612 2.60674 2.61822 2.68671 2.70010 Alpha virt. eigenvalues -- 2.72272 2.74798 2.74815 2.75015 2.75449 Alpha virt. eigenvalues -- 2.77595 2.79350 2.79982 2.82678 2.86207 Alpha virt. eigenvalues -- 2.87952 2.88544 2.88617 2.89224 2.93500 Alpha virt. eigenvalues -- 2.93884 2.94731 2.96690 2.99111 3.01045 Alpha virt. eigenvalues -- 3.02440 3.03023 3.05726 3.07209 3.07348 Alpha virt. eigenvalues -- 3.09805 3.09999 3.10393 3.10937 3.13799 Alpha virt. eigenvalues -- 3.15872 3.17117 3.17839 3.19347 3.27480 Alpha virt. eigenvalues -- 3.29974 3.30714 3.32608 3.33130 3.33225 Alpha virt. eigenvalues -- 3.33761 3.34898 3.39809 3.40283 3.41024 Alpha virt. eigenvalues -- 3.44174 3.46595 3.47680 3.52058 3.58090 Alpha virt. eigenvalues -- 3.59156 3.60301 3.63782 3.69628 3.70223 Alpha virt. eigenvalues -- 3.71043 3.72771 3.72796 3.72848 3.73706 Alpha virt. eigenvalues -- 3.75764 3.76040 3.76586 3.77757 3.79129 Alpha virt. eigenvalues -- 3.84743 3.86798 3.89678 3.90783 3.91492 Alpha virt. eigenvalues -- 3.93696 3.95080 3.95684 3.98116 4.00077 Alpha virt. eigenvalues -- 4.02786 4.03515 4.03535 4.08016 4.11455 Alpha virt. eigenvalues -- 4.11458 4.12465 4.13903 4.15922 4.16486 Alpha virt. eigenvalues -- 4.17182 4.19701 4.19820 4.22347 4.22481 Alpha virt. eigenvalues -- 4.25034 4.26346 4.26477 4.27355 4.28178 Alpha virt. eigenvalues -- 4.29501 4.34925 4.39464 4.44580 4.46505 Alpha virt. eigenvalues -- 4.46556 4.48691 4.53591 4.57547 4.58079 Alpha virt. eigenvalues -- 4.60510 4.61231 4.62025 4.62682 4.67351 Alpha virt. eigenvalues -- 4.67581 4.70344 4.73845 4.73982 4.74372 Alpha virt. eigenvalues -- 4.78648 4.81546 4.82655 4.86372 4.88247 Alpha virt. eigenvalues -- 4.92404 4.92472 4.95262 4.99823 5.03046 Alpha virt. eigenvalues -- 5.03675 5.07164 5.08432 5.10499 5.12520 Alpha virt. eigenvalues -- 5.12829 5.14776 5.15029 5.18372 5.18379 Alpha virt. eigenvalues -- 5.20502 5.22815 5.28913 5.31912 5.32696 Alpha virt. eigenvalues -- 5.33256 5.36361 5.46037 5.49082 5.50898 Alpha virt. eigenvalues -- 5.55966 5.61053 5.62290 5.63583 5.66102 Alpha virt. eigenvalues -- 5.71884 5.78197 5.86278 5.92134 5.93606 Alpha virt. eigenvalues -- 6.04676 6.11292 6.22540 6.22724 6.27533 Alpha virt. eigenvalues -- 6.27697 6.33905 6.33978 6.35347 6.37032 Alpha virt. eigenvalues -- 6.39033 6.41671 6.43587 6.47058 6.47061 Alpha virt. eigenvalues -- 6.52152 6.53423 6.63259 6.66795 6.83490 Alpha virt. eigenvalues -- 6.83845 6.86410 6.86454 6.86577 6.88279 Alpha virt. eigenvalues -- 7.04547 7.06660 7.15477 7.15662 7.18834 Alpha virt. eigenvalues -- 7.19576 7.54998 7.57837 8.22401 9.43597 Alpha virt. eigenvalues -- 9.57538 11.67395 12.01776 12.67560 12.88347 Alpha virt. eigenvalues -- 13.53814 13.88759 13.96714 14.15864 15.25416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100715 0.406679 -0.078900 -0.030528 -0.055477 0.443719 2 C 0.406679 5.164253 0.406679 -0.105270 -0.036230 -0.105270 3 C -0.078900 0.406679 5.100715 0.443720 -0.055477 -0.030528 4 C -0.030528 -0.105270 0.443720 5.342741 0.410392 -0.135087 5 C -0.055477 -0.036230 -0.055477 0.410392 5.083328 0.410392 6 C 0.443719 -0.105270 -0.030528 -0.135087 0.410392 5.342739 7 N -0.053686 0.002451 -0.000342 0.004170 -0.052041 0.315261 8 O 0.006620 0.000085 0.000136 0.004920 0.033378 -0.133440 9 O 0.036504 0.004677 0.000073 0.000110 0.005428 -0.135940 10 H 0.004789 -0.001430 0.004789 -0.027028 0.396182 -0.027029 11 N -0.000342 0.002451 -0.053686 0.315261 -0.052041 0.004170 12 O 0.000136 0.000085 0.006620 -0.133440 0.033377 0.004920 13 O 0.000073 0.004677 0.036504 -0.135941 0.005428 0.000110 14 H 0.007322 -0.037599 0.403218 -0.028047 0.005600 -0.001916 15 Br -0.078369 0.326459 -0.078369 0.010371 0.000226 0.010371 16 H 0.403217 -0.037598 0.007322 -0.001916 0.005600 -0.028048 7 8 9 10 11 12 1 C -0.053686 0.006620 0.036504 0.004789 -0.000342 0.000136 2 C 0.002451 0.000085 0.004677 -0.001430 0.002451 0.000085 3 C -0.000342 0.000136 0.000073 0.004789 -0.053686 0.006620 4 C 0.004170 0.004920 0.000110 -0.027028 0.315261 -0.133440 5 C -0.052041 0.033378 0.005428 0.396182 -0.052041 0.033377 6 C 0.315261 -0.133440 -0.135940 -0.027029 0.004170 0.004920 7 N 5.444137 0.497342 0.495179 -0.007623 -0.000014 -0.000017 8 O 0.497342 7.950101 -0.111985 0.015939 -0.000017 0.000005 9 O 0.495179 -0.111985 7.958635 0.000586 0.000000 0.000000 10 H -0.007623 0.015939 0.000586 0.424791 -0.007623 0.015939 11 N -0.000014 -0.000017 0.000000 -0.007623 5.444136 0.497342 12 O -0.000017 0.000005 0.000000 0.015939 0.497342 7.950101 13 O 0.000000 0.000000 0.000000 0.000586 0.495178 -0.111984 14 H 0.000016 -0.000001 -0.000001 -0.000133 -0.008100 0.000619 15 Br -0.000178 0.000004 0.000009 0.000038 -0.000178 0.000004 16 H -0.008100 0.000619 0.016751 -0.000133 0.000016 -0.000001 13 14 15 16 1 C 0.000073 0.007322 -0.078369 0.403217 2 C 0.004677 -0.037599 0.326459 -0.037598 3 C 0.036504 0.403218 -0.078369 0.007322 4 C -0.135941 -0.028047 0.010371 -0.001916 5 C 0.005428 0.005600 0.000226 0.005600 6 C 0.000110 -0.001916 0.010371 -0.028048 7 N 0.000000 0.000016 -0.000178 -0.008100 8 O 0.000000 -0.000001 0.000004 0.000619 9 O 0.000000 -0.000001 0.000009 0.016751 10 H 0.000586 -0.000133 0.000038 -0.000133 11 N 0.495178 -0.008100 -0.000178 0.000016 12 O -0.111984 0.000619 0.000004 -0.000001 13 O 7.958635 0.016751 0.000009 -0.000001 14 H 0.016751 0.449086 -0.001873 -0.000014 15 Br 0.000009 -0.001873 34.843310 -0.001873 16 H -0.000001 -0.000014 -0.001873 0.449086 Mulliken charges: 1 1 C -0.112474 2 C 0.004901 3 C -0.112474 4 C 0.065573 5 C -0.138066 6 C 0.065576 7 N 0.363443 8 O -0.263707 9 O -0.270026 10 H 0.207357 11 N 0.363445 12 O -0.263707 13 O -0.270026 14 H 0.195074 15 Br -0.029963 16 H 0.195073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082599 2 C 0.004901 3 C 0.082600 4 C 0.065573 5 C 0.069292 6 C 0.065576 7 N 0.363443 8 O -0.263707 9 O -0.270026 11 N 0.363445 12 O -0.263707 13 O -0.270026 15 Br -0.029963 Electronic spatial extent (au): = 3650.5262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9581 Y= 0.0000 Z= 0.0004 Tot= 2.9581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.8502 YY= -103.9488 ZZ= -83.5898 XY= -0.0001 XZ= -0.0008 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6128 YY= -10.4859 ZZ= 9.8731 XY= -0.0001 XZ= -0.0008 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 108.6409 YYY= -0.0002 ZZZ= -0.0011 XYY= 66.8381 XXY= 0.0002 XXZ= 0.0009 XZZ= 15.2106 YZZ= 0.0000 YYZ= 0.0045 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2154.7898 YYYY= -2165.2769 ZZZZ= -83.1966 XXXY= -0.0017 XXXZ= -0.0027 YYYX= -0.0012 YYYZ= 0.0023 ZZZX= 0.0006 ZZZY= -0.0002 XXYY= -762.8163 XXZZ= -361.9619 YYZZ= -306.4708 XXYZ= 0.0016 YYXZ= -0.0076 ZZXY= -0.0001 N-N= 1.039134866083D+03 E-N=-9.728464924898D+03 KE= 3.208572109745D+03 B after Tr= -0.002497 -0.000010 0.001335 Rot= 1.000000 0.000001 0.000003 -0.000001 Ang= 0.00 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 N,4,B10,3,A9,2,D8,0 O,11,B11,4,A10,3,D9,0 O,11,B12,4,A11,3,D10,0 H,3,B13,2,A12,1,D11,0 Br,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.38614964 B2=1.38614951 B3=1.38256963 B4=1.3798558 B5=1.38256994 B6=1.48116433 B7=1.20723535 B8=1.20819021 B9=1.07845409 B10=1.48116307 B11=1.20723508 B12=1.20818986 B13=1.07932439 B14=1.88325784 B15=1.07932427 A1=121.01591922 A2=118.0744853 A3=123.24855872 A4=118.07453167 A5=118.32422339 A6=117.09310792 A7=117.11379412 A8=121.8309599 A9=118.32415372 A10=117.09294219 A11=117.11356355 A12=121.87505089 A13=119.49203703 A14=121.87501138 D1=0.00025168 D2=-0.00020872 D3=-0.00024883 D4=179.99989742 D5=-179.99740888 D6=-0.00485379 D7=179.99966713 D8=-179.99982121 D9=179.99387725 D10=0.00797741 D11=-179.99965475 D12=179.99992812 D13=179.99961081 1\1\GINC-COMPUTE-0-43\FOpt\RM062X\CC-pVTZ\C6H3Br1N2O4\ZDANOVSKAIA\25-M ay-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. di-meta-nit ro bromobenzene\\0,1\C,0.0088743259,-0.0000116261,0.0042991391\C,0.005 0966721,0.0000109679,1.3904436271\C,1.19110936,0.0000243579,2.10792838 72\C,2.3792560258,0.0000198856,1.4009585917\C,2.4393268559,-0.00000139 02,0.0224109733\C,1.230534473,-0.0000151391,-0.6430385735\N,1.24102581 54,-0.0000415785,-2.1241657467\O,2.3196558412,-0.0000927594,-2.6663598 624\O,0.1695392457,-0.0001497536,-2.6824130951\H,3.3794831206,0.000000 8807,-0.5059538765\N,3.6498926226,0.0000300679,2.1620937091\O,4.673857 2832,-0.0000889359,1.5226307244\O,3.5696352859,-0.0001079425,3.3676149 519\H,1.2043516768,0.0000364496,3.1871715435\Br,-1.6366570003,0.000018 6057,2.3131055248\H,-0.9061333869,-0.0000284907,-0.5681532735\\Version =EM64L-G09RevD.01\State=1-A\HF=-3214.874864\RMSD=4.968e-09\RMSF=1.518e -05\Dipole=-1.0145617,0.0001946,0.5701929\Quadrupole=-1.5250139,7.3404 179,-5.815404,0.0006888,-3.5242268,-0.0002141\PG=C01 [X(C6H3Br1N2O4)]\ \@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 6 hours 21 minutes 38.2 seconds. File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 17:14:23 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-5066/567402/Gau-29438.chk" ----------------------------- 5. di-meta-nitro bromobenzene ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.008879048,-0.0000148146,0.0042942085 C,0,0.0051013942,0.0000077795,1.3904386965 C,0,1.1911140821,0.0000211695,2.1079234566 C,0,2.3792607479,0.0000166971,1.4009536611 C,0,2.439331578,-0.0000045787,0.0224060427 C,0,1.2305391951,-0.0000183276,-0.6430435042 N,0,1.2410305375,-0.000044767,-2.1241706774 O,0,2.3196605633,-0.0000959479,-2.6663647931 O,0,0.1695439678,-0.000152942,-2.6824180257 H,0,3.3794878427,-0.0000023078,-0.5059588072 N,0,3.6498973447,0.0000268794,2.1620887784 O,0,4.6738620053,-0.0000921243,1.5226257937 O,0,3.569640008,-0.000111131,3.3676100213 H,0,1.2043563989,0.0000332611,3.1871666129 Br,0,-1.6366522782,0.0000154173,2.3131005941 H,0,-0.9061286648,-0.0000316792,-0.5681582041 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3861 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3826 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0793 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3861 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.8833 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3826 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0793 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3799 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4812 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3799 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0785 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4812 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2072 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2082 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.2072 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.2082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0745 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 121.875 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 120.0505 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0159 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 119.492 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 119.492 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0745 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.8751 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.0505 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 123.2486 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.3242 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 118.4273 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 116.338 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 121.831 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.831 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 123.2485 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 118.3242 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.4273 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 117.0931 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 117.1138 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 125.7931 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 117.0929 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 117.1136 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 125.7935 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.9997 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9998 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.0001 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 179.9997 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 179.9998 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,10) -0.0007 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,12) 179.9939 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,13) 0.008 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -0.0058 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) -179.9917 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.9998 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,1) -179.9997 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) 0.0006 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) -179.9974 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) -0.0049 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.0023 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) 179.9949 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 0.008879 -0.000015 0.004294 2 6 0 0.005101 0.000008 1.390439 3 6 0 1.191114 0.000021 2.107923 4 6 0 2.379261 0.000017 1.400954 5 6 0 2.439332 -0.000005 0.022406 6 6 0 1.230539 -0.000018 -0.643044 7 7 0 1.241031 -0.000045 -2.124171 8 8 0 2.319661 -0.000096 -2.666365 9 8 0 0.169544 -0.000153 -2.682418 10 1 0 3.379488 -0.000002 -0.505959 11 7 0 3.649897 0.000027 2.162089 12 8 0 4.673862 -0.000092 1.522626 13 8 0 3.569640 -0.000111 3.367610 14 1 0 1.204356 0.000033 3.187167 15 35 0 -1.636652 0.000015 2.313101 16 1 0 -0.906129 -0.000032 -0.568158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386150 0.000000 3 C 2.413076 1.386150 0.000000 4 C 2.751248 2.374183 1.382570 0.000000 5 C 2.430520 2.792309 2.430520 1.379856 0.000000 6 C 1.382570 2.374184 2.751249 2.344672 1.379856 7 N 2.459382 3.725587 4.232389 3.704331 2.458397 8 O 3.531590 4.670636 4.905858 4.067755 2.691433 9 O 2.691512 4.076175 4.898058 4.642927 3.531007 10 H 3.409012 3.870763 3.409012 2.153316 1.078454 11 N 4.232386 3.725585 2.459380 1.481163 2.458396 12 O 4.905853 4.670632 3.531587 2.297825 2.691428 13 O 4.898052 4.076168 2.691504 2.298856 3.531004 14 H 3.399977 2.160195 1.079324 2.137980 3.397186 15 Br 2.835200 1.883258 2.835200 4.118200 4.675567 16 H 1.079324 2.160195 3.399976 3.830298 3.397186 6 7 8 9 10 6 C 0.000000 7 N 1.481164 0.000000 8 O 2.297828 1.207235 0.000000 9 O 2.298860 1.208190 2.150177 0.000000 10 H 2.153317 2.681718 2.406364 3.878236 0.000000 11 N 3.704330 4.916773 5.008342 5.965074 2.681716 12 O 4.067751 5.008339 4.805196 6.162084 2.406358 13 O 4.642923 5.965071 6.162086 6.939992 3.878233 14 H 3.830300 5.311464 5.958837 5.960106 4.286067 15 Br 4.118200 5.288708 6.359834 5.312020 5.754021 16 H 2.137980 2.651691 3.848141 2.372165 4.286068 11 12 13 14 15 11 N 0.000000 12 O 1.207235 0.000000 13 O 1.208190 2.150180 0.000000 14 H 2.651689 3.848138 2.372156 0.000000 15 Br 5.288706 6.359830 5.312012 2.972427 0.000000 16 H 5.311461 5.958832 5.960099 4.307739 2.972426 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363425 -1.206538 0.000015 2 6 0 1.045834 -0.000002 0.000018 3 6 0 0.363433 1.206538 0.000033 4 6 0 -1.018714 1.172339 0.000050 5 6 0 -1.746475 0.000006 0.000049 6 6 0 -1.018721 -1.172332 0.000033 7 7 0 -1.753518 -2.458381 0.000028 8 8 0 -2.959463 -2.402591 -0.000005 9 8 0 -1.092940 -3.469995 -0.000083 10 1 0 -2.824929 0.000010 0.000069 11 7 0 -1.753502 2.458392 0.000062 12 8 0 -2.959447 2.402605 -0.000037 13 8 0 -1.092914 3.469998 -0.000094 14 1 0 0.880644 2.153868 0.000029 15 35 0 2.929092 -0.000008 -0.000004 16 1 0 0.880631 -2.153871 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6190493 0.4334336 0.2549369 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1039.1348660830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.44D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567402/Gau-29438.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3214.87486397 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0020 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 445 NBasis= 445 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 445 NOA= 60 NOB= 60 NVA= 385 NVB= 385 **** Warning!!: The largest alpha MO coefficient is 0.32091902D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 2 passes. Estimated number of processors is: 2 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.53D-14 1.96D-09 XBig12= 1.20D+02 5.35D+00. AX will form 28 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 1 Test12= 4.53D-14 1.96D-09 XBig12= 3.68D+01 1.47D+00. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 2 Test12= 4.53D-14 1.96D-09 XBig12= 8.74D-01 1.61D-01. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 3 Test12= 4.53D-14 1.96D-09 XBig12= 1.80D-02 2.09D-02. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 4 Test12= 4.53D-14 1.96D-09 XBig12= 3.48D-04 2.58D-03. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 5 Test12= 4.53D-14 1.96D-09 XBig12= 3.58D-06 2.85D-04. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 6 Test12= 4.53D-14 1.96D-09 XBig12= 2.99D-08 2.58D-05. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 31 vectors produced by pass 7 Test12= 4.53D-14 1.96D-09 XBig12= 1.43D-10 1.52D-06. 4 vectors produced by pass 8 Test12= 4.53D-14 1.96D-09 XBig12= 6.00D-13 9.68D-08. 2 vectors produced by pass 9 Test12= 4.53D-14 1.96D-09 XBig12= 3.97D-15 9.78D-09. 1 vectors produced by pass 10 Test12= 4.53D-14 1.96D-09 XBig12= 1.36D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 51 vectors. Isotropic polarizability for W= 0.000000 114.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.41412 -63.40198 -57.22252 -57.22009 -57.21997 Alpha occ. eigenvalues -- -19.68995 -19.68995 -19.68965 -19.68965 -15.03056 Alpha occ. eigenvalues -- -15.03055 -10.65752 -10.65168 -10.65168 -10.61785 Alpha occ. eigenvalues -- -10.61783 -10.61638 -9.06635 -6.88966 -6.88040 Alpha occ. eigenvalues -- -6.88006 -2.92357 -2.92022 -2.91986 -2.91134 Alpha occ. eigenvalues -- -2.91134 -1.40497 -1.40480 -1.21860 -1.21843 Alpha occ. eigenvalues -- -1.06042 -0.96964 -0.96927 -0.88191 -0.84554 Alpha occ. eigenvalues -- -0.83848 -0.72385 -0.71366 -0.69147 -0.66328 Alpha occ. eigenvalues -- -0.65969 -0.64891 -0.64349 -0.62999 -0.62674 Alpha occ. eigenvalues -- -0.59497 -0.54399 -0.52156 -0.51098 -0.48183 Alpha occ. eigenvalues -- -0.43006 -0.42532 -0.41853 -0.41276 -0.41139 Alpha occ. eigenvalues -- -0.41102 -0.41092 -0.38619 -0.38522 -0.34764 Alpha virt. eigenvalues -- -0.09065 -0.07500 -0.01461 0.00160 0.02332 Alpha virt. eigenvalues -- 0.07536 0.09916 0.10922 0.13452 0.14810 Alpha virt. eigenvalues -- 0.16726 0.18828 0.19820 0.21593 0.23492 Alpha virt. eigenvalues -- 0.24419 0.25414 0.27557 0.28005 0.28247 Alpha virt. eigenvalues -- 0.29669 0.29732 0.30306 0.31581 0.31945 Alpha virt. eigenvalues -- 0.33062 0.35727 0.35858 0.36032 0.36936 Alpha virt. eigenvalues -- 0.37160 0.37324 0.37953 0.38796 0.40578 Alpha virt. eigenvalues -- 0.43038 0.43340 0.44904 0.44980 0.48087 Alpha virt. eigenvalues -- 0.48978 0.49318 0.49501 0.50706 0.52079 Alpha virt. eigenvalues -- 0.53368 0.54226 0.55377 0.57177 0.58760 Alpha virt. eigenvalues -- 0.59454 0.59932 0.60786 0.62694 0.63270 Alpha virt. eigenvalues -- 0.65650 0.66037 0.68143 0.69115 0.69324 Alpha virt. eigenvalues -- 0.70489 0.71051 0.71467 0.71696 0.72916 Alpha virt. eigenvalues -- 0.73578 0.75628 0.75757 0.76039 0.78498 Alpha virt. eigenvalues -- 0.80262 0.81473 0.82857 0.83000 0.84339 Alpha virt. eigenvalues -- 0.85177 0.86415 0.89659 0.89923 0.93559 Alpha virt. eigenvalues -- 0.95335 0.95661 0.97049 0.97624 0.97825 Alpha virt. eigenvalues -- 0.99801 1.00259 1.01898 1.02998 1.06323 Alpha virt. eigenvalues -- 1.07990 1.08866 1.10963 1.11139 1.14300 Alpha virt. eigenvalues -- 1.15033 1.17636 1.21773 1.22676 1.23750 Alpha virt. eigenvalues -- 1.24912 1.25851 1.26965 1.32337 1.33100 Alpha virt. eigenvalues -- 1.36958 1.39432 1.39926 1.43927 1.45262 Alpha virt. eigenvalues -- 1.46867 1.48306 1.49020 1.49586 1.49726 Alpha virt. eigenvalues -- 1.50067 1.50499 1.50916 1.54677 1.54955 Alpha virt. eigenvalues -- 1.55120 1.57004 1.58095 1.58135 1.58366 Alpha virt. eigenvalues -- 1.63979 1.66877 1.67228 1.67596 1.67707 Alpha virt. eigenvalues -- 1.70264 1.70498 1.72228 1.74774 1.76164 Alpha virt. eigenvalues -- 1.78454 1.78482 1.79749 1.80285 1.83228 Alpha virt. eigenvalues -- 1.84348 1.86858 1.87687 1.90190 1.90254 Alpha virt. eigenvalues -- 1.93654 1.94958 1.97581 1.98137 2.01649 Alpha virt. eigenvalues -- 2.03752 2.05715 2.08938 2.09885 2.13620 Alpha virt. eigenvalues -- 2.15629 2.19987 2.20861 2.21372 2.22125 Alpha virt. eigenvalues -- 2.23236 2.24583 2.24835 2.26745 2.27277 Alpha virt. eigenvalues -- 2.28187 2.30631 2.30711 2.33314 2.35171 Alpha virt. eigenvalues -- 2.35728 2.41125 2.43213 2.45455 2.46824 Alpha virt. eigenvalues -- 2.48527 2.48971 2.52715 2.53074 2.60446 Alpha virt. eigenvalues -- 2.60612 2.60674 2.61822 2.68671 2.70010 Alpha virt. eigenvalues -- 2.72272 2.74798 2.74815 2.75015 2.75449 Alpha virt. eigenvalues -- 2.77595 2.79350 2.79982 2.82678 2.86207 Alpha virt. eigenvalues -- 2.87952 2.88544 2.88617 2.89224 2.93500 Alpha virt. eigenvalues -- 2.93884 2.94731 2.96690 2.99111 3.01045 Alpha virt. eigenvalues -- 3.02440 3.03023 3.05726 3.07209 3.07348 Alpha virt. eigenvalues -- 3.09805 3.09999 3.10393 3.10937 3.13799 Alpha virt. eigenvalues -- 3.15872 3.17117 3.17839 3.19347 3.27480 Alpha virt. eigenvalues -- 3.29974 3.30714 3.32608 3.33130 3.33225 Alpha virt. eigenvalues -- 3.33761 3.34898 3.39809 3.40283 3.41024 Alpha virt. eigenvalues -- 3.44174 3.46595 3.47680 3.52058 3.58090 Alpha virt. eigenvalues -- 3.59156 3.60301 3.63782 3.69628 3.70223 Alpha virt. eigenvalues -- 3.71043 3.72771 3.72796 3.72848 3.73706 Alpha virt. eigenvalues -- 3.75764 3.76040 3.76586 3.77757 3.79129 Alpha virt. eigenvalues -- 3.84743 3.86798 3.89678 3.90783 3.91492 Alpha virt. eigenvalues -- 3.93696 3.95080 3.95684 3.98116 4.00077 Alpha virt. eigenvalues -- 4.02786 4.03515 4.03535 4.08016 4.11455 Alpha virt. eigenvalues -- 4.11458 4.12465 4.13903 4.15922 4.16486 Alpha virt. eigenvalues -- 4.17182 4.19701 4.19820 4.22347 4.22481 Alpha virt. eigenvalues -- 4.25034 4.26346 4.26477 4.27355 4.28178 Alpha virt. eigenvalues -- 4.29501 4.34925 4.39464 4.44580 4.46505 Alpha virt. eigenvalues -- 4.46556 4.48691 4.53591 4.57547 4.58079 Alpha virt. eigenvalues -- 4.60510 4.61231 4.62025 4.62682 4.67351 Alpha virt. eigenvalues -- 4.67581 4.70344 4.73846 4.73982 4.74372 Alpha virt. eigenvalues -- 4.78648 4.81546 4.82655 4.86372 4.88247 Alpha virt. eigenvalues -- 4.92404 4.92472 4.95262 4.99823 5.03046 Alpha virt. eigenvalues -- 5.03675 5.07164 5.08432 5.10499 5.12520 Alpha virt. eigenvalues -- 5.12829 5.14776 5.15029 5.18372 5.18379 Alpha virt. eigenvalues -- 5.20502 5.22815 5.28913 5.31912 5.32696 Alpha virt. eigenvalues -- 5.33256 5.36361 5.46037 5.49082 5.50898 Alpha virt. eigenvalues -- 5.55966 5.61053 5.62290 5.63583 5.66102 Alpha virt. eigenvalues -- 5.71884 5.78197 5.86278 5.92134 5.93606 Alpha virt. eigenvalues -- 6.04676 6.11292 6.22540 6.22724 6.27533 Alpha virt. eigenvalues -- 6.27697 6.33905 6.33978 6.35347 6.37032 Alpha virt. eigenvalues -- 6.39033 6.41671 6.43587 6.47058 6.47061 Alpha virt. eigenvalues -- 6.52152 6.53423 6.63259 6.66795 6.83490 Alpha virt. eigenvalues -- 6.83845 6.86410 6.86454 6.86577 6.88279 Alpha virt. eigenvalues -- 7.04547 7.06660 7.15477 7.15662 7.18834 Alpha virt. eigenvalues -- 7.19577 7.54998 7.57837 8.22401 9.43597 Alpha virt. eigenvalues -- 9.57538 11.67395 12.01776 12.67560 12.88347 Alpha virt. eigenvalues -- 13.53814 13.88759 13.96714 14.15864 15.25416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100716 0.406679 -0.078900 -0.030528 -0.055477 0.443719 2 C 0.406679 5.164255 0.406679 -0.105270 -0.036230 -0.105270 3 C -0.078900 0.406679 5.100716 0.443720 -0.055477 -0.030528 4 C -0.030528 -0.105270 0.443720 5.342741 0.410392 -0.135087 5 C -0.055477 -0.036230 -0.055477 0.410392 5.083327 0.410392 6 C 0.443719 -0.105270 -0.030528 -0.135087 0.410392 5.342738 7 N -0.053686 0.002451 -0.000342 0.004170 -0.052041 0.315261 8 O 0.006620 0.000085 0.000136 0.004920 0.033378 -0.133440 9 O 0.036504 0.004677 0.000073 0.000110 0.005428 -0.135940 10 H 0.004789 -0.001430 0.004789 -0.027028 0.396182 -0.027029 11 N -0.000342 0.002451 -0.053686 0.315261 -0.052041 0.004170 12 O 0.000136 0.000085 0.006620 -0.133440 0.033377 0.004920 13 O 0.000073 0.004677 0.036504 -0.135941 0.005428 0.000110 14 H 0.007322 -0.037599 0.403218 -0.028047 0.005600 -0.001916 15 Br -0.078369 0.326459 -0.078369 0.010371 0.000226 0.010371 16 H 0.403217 -0.037598 0.007322 -0.001916 0.005600 -0.028048 7 8 9 10 11 12 1 C -0.053686 0.006620 0.036504 0.004789 -0.000342 0.000136 2 C 0.002451 0.000085 0.004677 -0.001430 0.002451 0.000085 3 C -0.000342 0.000136 0.000073 0.004789 -0.053686 0.006620 4 C 0.004170 0.004920 0.000110 -0.027028 0.315261 -0.133440 5 C -0.052041 0.033378 0.005428 0.396182 -0.052041 0.033377 6 C 0.315261 -0.133440 -0.135940 -0.027029 0.004170 0.004920 7 N 5.444137 0.497343 0.495179 -0.007623 -0.000014 -0.000017 8 O 0.497343 7.950101 -0.111985 0.015939 -0.000017 0.000005 9 O 0.495179 -0.111985 7.958635 0.000586 0.000000 0.000000 10 H -0.007623 0.015939 0.000586 0.424791 -0.007623 0.015939 11 N -0.000014 -0.000017 0.000000 -0.007623 5.444136 0.497342 12 O -0.000017 0.000005 0.000000 0.015939 0.497342 7.950100 13 O 0.000000 0.000000 0.000000 0.000586 0.495178 -0.111984 14 H 0.000016 -0.000001 -0.000001 -0.000133 -0.008100 0.000619 15 Br -0.000178 0.000004 0.000009 0.000038 -0.000178 0.000004 16 H -0.008100 0.000619 0.016751 -0.000133 0.000016 -0.000001 13 14 15 16 1 C 0.000073 0.007322 -0.078369 0.403217 2 C 0.004677 -0.037599 0.326459 -0.037598 3 C 0.036504 0.403218 -0.078369 0.007322 4 C -0.135941 -0.028047 0.010371 -0.001916 5 C 0.005428 0.005600 0.000226 0.005600 6 C 0.000110 -0.001916 0.010371 -0.028048 7 N 0.000000 0.000016 -0.000178 -0.008100 8 O 0.000000 -0.000001 0.000004 0.000619 9 O 0.000000 -0.000001 0.000009 0.016751 10 H 0.000586 -0.000133 0.000038 -0.000133 11 N 0.495178 -0.008100 -0.000178 0.000016 12 O -0.111984 0.000619 0.000004 -0.000001 13 O 7.958635 0.016751 0.000009 -0.000001 14 H 0.016751 0.449086 -0.001873 -0.000014 15 Br 0.000009 -0.001873 34.843309 -0.001873 16 H -0.000001 -0.000014 -0.001873 0.449086 Mulliken charges: 1 1 C -0.112475 2 C 0.004900 3 C -0.112474 4 C 0.065574 5 C -0.138065 6 C 0.065576 7 N 0.363443 8 O -0.263707 9 O -0.270026 10 H 0.207357 11 N 0.363445 12 O -0.263706 13 O -0.270026 14 H 0.195074 15 Br -0.029963 16 H 0.195073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082599 2 C 0.004900 3 C 0.082599 4 C 0.065574 5 C 0.069292 6 C 0.065576 7 N 0.363443 8 O -0.263707 9 O -0.270026 11 N 0.363445 12 O -0.263706 13 O -0.270026 15 Br -0.029963 APT charges: 1 1 C -0.105058 2 C 0.296661 3 C -0.105058 4 C -0.007808 5 C -0.088131 6 C -0.007814 7 N 1.223052 8 O -0.676109 9 O -0.676795 10 H 0.176547 11 N 1.223048 12 O -0.676102 13 O -0.676797 14 H 0.141291 15 Br -0.182220 16 H 0.141293 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036235 2 C 0.296661 3 C 0.036233 4 C -0.007808 5 C 0.088415 6 C -0.007814 7 N 1.223052 8 O -0.676109 9 O -0.676795 11 N 1.223048 12 O -0.676102 13 O -0.676797 15 Br -0.182220 Electronic spatial extent (au): = 3650.5262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9581 Y= 0.0000 Z= 0.0004 Tot= 2.9581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.8501 YY= -103.9488 ZZ= -83.5898 XY= -0.0001 XZ= -0.0008 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6128 YY= -10.4859 ZZ= 9.8731 XY= -0.0001 XZ= -0.0008 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 108.6409 YYY= -0.0002 ZZZ= -0.0011 XYY= 66.8380 XXY= 0.0003 XXZ= 0.0009 XZZ= 15.2106 YZZ= 0.0000 YYZ= 0.0045 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2154.7891 YYYY= -2165.2772 ZZZZ= -83.1966 XXXY= -0.0017 XXXZ= -0.0027 YYYX= -0.0012 YYYZ= 0.0023 ZZZX= 0.0006 ZZZY= -0.0002 XXYY= -762.8162 XXZZ= -361.9619 YYZZ= -306.4709 XXYZ= 0.0016 YYXZ= -0.0076 ZZXY= -0.0001 N-N= 1.039134866083D+03 E-N=-9.728464914642D+03 KE= 3.208572101591D+03 Exact polarizability: 155.537 0.000 132.867 0.000 0.000 53.593 Approx polarizability: 210.374 0.000 173.032 -0.001 0.000 79.309 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 1 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -9.4136 -0.0145 -0.0126 0.0065 12.7631 12.9187 Low frequencies --- 52.6457 53.3994 112.9947 Diagonal vibrational polarizability: 14.5967463 12.2163013 17.4439169 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 -- 52.5862 53.3991 112.9942 Red. masses -- 16.1687 15.9559 11.8431 Frc consts -- 0.0263 0.0268 0.0891 IR Inten -- 0.0784 0.0000 5.8140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.34 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.32 3 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.34 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.31 5 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.31 6 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.31 7 7 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.05 8 8 0.00 0.00 -0.42 0.00 0.00 0.56 0.00 0.00 -0.23 9 8 0.00 0.00 0.56 0.00 0.00 -0.42 0.00 0.00 -0.22 10 1 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.19 11 7 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.05 12 8 0.00 0.00 -0.42 0.00 0.00 -0.56 0.00 0.00 -0.23 13 8 0.00 0.00 0.56 0.00 0.00 0.42 0.00 0.00 -0.22 14 1 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.24 15 35 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.11 16 1 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.24 4 5 6 A A A Frequencies -- 139.5569 154.2831 200.8809 Red. masses -- 17.4429 16.5852 4.8692 Frc consts -- 0.2002 0.2326 0.1158 IR Inten -- 0.3516 2.7624 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.23 0.00 -0.11 0.02 0.00 0.00 0.00 0.34 2 6 0.00 -0.22 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.23 0.00 -0.11 -0.02 0.00 0.00 0.00 -0.34 4 6 0.04 -0.18 0.00 -0.10 0.00 0.00 0.00 0.00 -0.19 5 6 0.00 -0.15 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.18 0.00 -0.10 0.00 0.00 0.00 0.00 0.19 7 7 -0.21 -0.10 0.00 0.15 -0.16 0.00 0.00 0.00 0.02 8 8 -0.20 0.07 0.00 0.15 -0.45 0.00 0.00 0.00 -0.08 9 8 -0.36 -0.20 0.00 0.39 -0.01 0.00 0.00 0.00 -0.11 10 1 0.00 -0.12 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 11 7 0.21 -0.10 0.00 0.15 0.16 0.00 0.00 0.00 -0.02 12 8 0.20 0.07 0.00 0.15 0.45 0.00 0.00 0.00 0.08 13 8 0.36 -0.20 0.00 0.39 0.01 0.00 0.00 0.00 0.11 14 1 0.04 -0.25 0.00 -0.10 -0.02 0.00 0.00 0.00 -0.58 15 35 0.00 0.28 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.25 0.00 -0.10 0.02 0.00 0.00 0.00 0.58 7 8 9 A A A Frequencies -- 208.6664 289.9201 344.0926 Red. masses -- 4.7940 19.4312 9.6773 Frc consts -- 0.1230 0.9623 0.6751 IR Inten -- 1.2761 0.6686 1.0704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 0.17 -0.04 0.00 0.18 0.04 0.00 2 6 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.14 0.00 3 6 0.00 0.00 -0.21 0.17 0.04 0.00 -0.18 0.04 0.00 4 6 0.00 0.00 0.11 0.23 -0.01 0.00 -0.21 -0.09 0.00 5 6 0.00 0.00 0.39 0.27 0.00 0.00 0.00 -0.18 0.00 6 6 0.00 0.00 0.11 0.23 0.01 0.00 0.21 -0.09 0.00 7 7 0.00 0.00 0.01 0.18 0.15 0.00 0.16 0.00 0.00 8 8 0.00 0.00 -0.08 0.20 0.35 0.00 0.17 0.33 0.00 9 8 0.00 0.00 -0.02 0.08 0.08 0.00 -0.10 -0.17 0.00 10 1 0.00 0.00 0.64 0.28 0.00 0.00 0.00 -0.40 0.00 11 7 0.00 0.00 0.01 0.18 -0.15 0.00 -0.16 0.00 0.00 12 8 0.00 0.00 -0.08 0.20 -0.35 0.00 -0.17 0.33 0.00 13 8 0.00 0.00 -0.02 0.08 -0.08 0.00 0.10 -0.17 0.00 14 1 0.00 0.00 -0.36 0.24 0.00 0.00 -0.30 0.10 0.00 15 35 0.00 0.00 0.04 -0.34 0.00 0.00 0.00 -0.04 0.00 16 1 0.00 0.00 -0.36 0.24 0.00 0.00 0.30 0.10 0.00 10 11 12 A A A Frequencies -- 364.3851 425.8463 481.0746 Red. masses -- 12.1561 7.7933 5.4062 Frc consts -- 0.9510 0.8327 0.7372 IR Inten -- 1.0134 2.2006 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.09 0.00 -0.01 0.34 0.00 0.00 0.00 0.18 2 6 -0.02 0.00 0.00 0.00 0.38 0.00 0.00 0.00 0.00 3 6 -0.13 -0.09 0.00 0.01 0.34 0.00 0.00 0.00 -0.18 4 6 -0.14 -0.15 0.00 0.03 0.01 0.00 0.00 0.00 0.35 5 6 -0.26 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 6 -0.14 0.15 0.00 -0.03 0.01 0.00 0.00 0.00 -0.35 7 7 0.00 0.27 0.00 -0.07 -0.12 0.00 0.00 0.00 -0.16 8 8 -0.01 0.12 0.00 -0.08 -0.13 0.00 0.00 0.00 0.07 9 8 0.20 0.41 0.00 -0.14 -0.16 0.00 0.00 0.00 0.07 10 1 -0.26 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 11 7 0.00 -0.27 0.00 0.07 -0.12 0.00 0.00 0.00 0.16 12 8 -0.01 -0.12 0.00 0.08 -0.13 0.00 0.00 0.00 -0.07 13 8 0.20 -0.41 0.00 0.14 -0.16 0.00 0.00 0.00 -0.07 14 1 -0.25 -0.03 0.00 -0.16 0.43 0.00 0.00 0.00 -0.56 15 35 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 1 -0.25 0.03 0.00 0.16 0.43 0.00 0.00 0.00 0.56 13 14 15 A A A Frequencies -- 517.2797 536.3282 598.2437 Red. masses -- 5.3794 9.8102 5.3232 Frc consts -- 0.8481 1.6626 1.1225 IR Inten -- 3.9956 3.8819 2.1872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.19 -0.10 0.00 -0.21 0.00 0.00 2 6 0.00 0.00 0.45 0.06 0.00 0.00 0.00 -0.10 0.00 3 6 0.00 0.00 -0.06 0.19 0.10 0.00 0.21 0.00 0.00 4 6 0.00 0.00 -0.22 0.15 0.07 0.00 0.14 0.09 0.00 5 6 0.00 0.00 0.22 0.35 0.00 0.00 0.00 0.23 0.00 6 6 0.00 0.00 -0.22 0.15 -0.07 0.00 -0.14 0.09 0.00 7 7 0.00 0.00 -0.11 -0.19 0.07 0.00 0.11 -0.07 0.00 8 8 0.00 0.00 0.04 -0.22 -0.22 0.00 0.14 0.07 0.00 9 8 0.00 0.00 0.05 0.02 0.24 0.00 -0.01 -0.17 0.00 10 1 0.00 0.00 0.66 0.35 0.00 0.00 0.00 0.56 0.00 11 7 0.00 0.00 -0.11 -0.19 -0.07 0.00 -0.11 -0.07 0.00 12 8 0.00 0.00 0.04 -0.22 0.22 0.00 -0.14 0.07 0.00 13 8 0.00 0.00 0.05 0.02 -0.24 0.00 0.01 -0.17 0.00 14 1 0.00 0.00 -0.30 0.33 0.02 0.00 0.40 -0.10 0.00 15 35 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 -0.30 0.33 -0.02 0.00 -0.40 -0.10 0.00 16 17 18 A A A Frequencies -- 669.4379 762.6700 767.8360 Red. masses -- 2.7858 11.7193 11.3577 Frc consts -- 0.7356 4.0163 3.9453 IR Inten -- 8.8739 48.2850 67.6055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.22 -0.13 0.00 0.17 0.26 0.00 2 6 0.00 0.00 0.22 0.00 -0.06 0.00 0.53 0.00 0.00 3 6 0.00 0.00 -0.14 -0.22 -0.13 0.00 0.17 -0.26 0.00 4 6 0.00 0.00 0.14 -0.21 0.34 0.00 0.10 -0.25 0.00 5 6 0.00 0.00 -0.15 0.00 0.28 0.00 -0.28 0.00 0.00 6 6 0.00 0.00 0.14 0.21 0.34 0.00 0.10 0.25 0.00 7 7 0.00 0.00 0.07 0.08 0.13 0.00 0.04 0.10 0.00 8 8 0.00 0.00 -0.02 0.10 -0.25 0.00 0.03 -0.17 0.00 9 8 0.00 0.00 -0.02 -0.26 -0.07 0.00 -0.19 -0.01 0.00 10 1 0.00 0.00 -0.44 0.00 -0.14 0.00 -0.29 0.00 0.00 11 7 0.00 0.00 0.07 -0.08 0.13 0.00 0.04 -0.10 0.00 12 8 0.00 0.00 -0.02 -0.10 -0.25 0.00 0.03 0.17 0.00 13 8 0.00 0.00 -0.02 0.26 -0.07 0.00 -0.19 0.01 0.00 14 1 0.00 0.00 -0.57 -0.02 -0.24 0.00 -0.13 -0.09 0.00 15 35 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 16 1 0.00 0.00 -0.57 0.02 -0.24 0.00 -0.13 0.09 0.00 19 20 21 A A A Frequencies -- 777.1879 807.5238 899.8234 Red. masses -- 5.2332 7.9637 13.0947 Frc consts -- 1.8624 3.0597 6.2468 IR Inten -- 41.7033 0.0000 1.1574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.05 0.09 0.20 0.00 2 6 0.00 0.00 0.08 0.00 0.00 0.00 0.40 0.00 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 -0.05 0.09 -0.20 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 -0.25 -0.02 0.04 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.09 0.00 0.00 6 6 0.00 0.00 -0.14 0.00 0.00 0.25 -0.02 -0.04 0.00 7 7 0.00 0.00 0.34 0.00 0.00 -0.42 -0.17 -0.28 0.00 8 8 0.00 0.00 -0.10 0.00 0.00 0.12 -0.25 0.22 0.00 9 8 0.00 0.00 -0.10 0.00 0.00 0.12 0.31 -0.08 0.00 10 1 0.00 0.00 0.68 0.00 0.00 0.00 -0.09 0.00 0.00 11 7 0.00 0.00 0.34 0.00 0.00 0.42 -0.17 0.28 0.00 12 8 0.00 0.00 -0.10 0.00 0.00 -0.12 -0.25 -0.22 0.00 13 8 0.00 0.00 -0.10 0.00 0.00 -0.12 0.31 0.08 0.00 14 1 0.00 0.00 0.33 0.00 0.00 0.48 0.08 -0.20 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 16 1 0.00 0.00 0.33 0.00 0.00 -0.48 0.08 0.20 0.00 22 23 24 A A A Frequencies -- 945.6971 958.4966 969.6001 Red. masses -- 1.5039 9.6547 1.5146 Frc consts -- 0.7924 5.2260 0.8389 IR Inten -- 14.2984 39.1942 14.4819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.20 -0.09 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.08 0.00 0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.13 -0.20 -0.09 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 -0.05 -0.10 0.20 0.00 0.00 0.00 0.08 5 6 0.00 0.00 -0.02 0.00 0.29 0.00 0.00 0.00 -0.17 6 6 0.00 0.00 -0.05 0.10 0.20 0.00 0.00 0.00 0.08 7 7 0.00 0.00 0.03 -0.13 -0.23 0.00 0.00 0.00 -0.05 8 8 0.00 0.00 -0.01 -0.20 0.13 0.00 0.00 0.00 0.01 9 8 0.00 0.00 -0.01 0.23 -0.13 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.19 0.00 0.46 0.00 0.00 0.00 0.97 11 7 0.00 0.00 0.03 0.13 -0.23 0.00 0.00 0.00 -0.05 12 8 0.00 0.00 -0.01 0.20 0.13 0.00 0.00 0.00 0.01 13 8 0.00 0.00 -0.01 -0.23 -0.13 0.00 0.00 0.00 0.01 14 1 0.00 0.00 -0.68 -0.23 -0.08 0.00 0.00 0.00 0.05 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.68 0.23 -0.08 0.00 0.00 0.00 0.05 25 26 27 A A A Frequencies -- 972.3126 1024.4633 1100.0559 Red. masses -- 1.4285 6.3485 1.3547 Frc consts -- 0.7957 3.9257 0.9659 IR Inten -- 0.0000 3.2337 56.6266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 -0.21 0.31 0.00 0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.00 -0.12 -0.21 -0.31 0.00 -0.06 -0.03 0.00 4 6 0.00 0.00 0.05 -0.04 0.08 0.00 0.04 -0.08 0.00 5 6 0.00 0.00 0.00 0.41 0.00 0.00 0.00 0.05 0.00 6 6 0.00 0.00 -0.05 -0.04 -0.08 0.00 -0.04 -0.08 0.00 7 7 0.00 0.00 0.04 0.01 0.02 0.00 0.01 0.02 0.00 8 8 0.00 0.00 -0.01 0.03 -0.02 0.00 0.03 -0.01 0.00 9 8 0.00 0.00 -0.01 -0.03 0.02 0.00 -0.02 0.02 0.00 10 1 0.00 0.00 0.00 0.44 0.00 0.00 0.00 0.87 0.00 11 7 0.00 0.00 -0.04 0.01 -0.02 0.00 -0.01 0.02 0.00 12 8 0.00 0.00 0.01 0.03 0.02 0.00 -0.03 -0.01 0.00 13 8 0.00 0.00 0.01 -0.03 -0.02 0.00 0.02 0.02 0.00 14 1 0.00 0.00 0.69 -0.27 -0.30 0.00 -0.31 0.10 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.69 -0.27 0.30 0.00 0.31 0.10 0.00 28 29 30 A A A Frequencies -- 1131.1881 1208.8217 1250.5041 Red. masses -- 1.3471 11.3163 1.2638 Frc consts -- 1.0156 9.7427 1.1644 IR Inten -- 2.6513 45.0810 2.5719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.00 0.02 -0.14 0.00 0.02 0.01 0.00 2 6 0.10 0.00 0.00 0.49 0.00 0.00 0.00 0.08 0.00 3 6 -0.03 0.07 0.00 0.02 0.14 0.00 -0.02 0.01 0.00 4 6 0.01 -0.04 0.00 -0.28 0.45 0.00 -0.08 -0.03 0.00 5 6 0.06 0.00 0.00 -0.09 0.00 0.00 0.00 -0.05 0.00 6 6 0.01 0.04 0.00 -0.28 -0.45 0.00 0.08 -0.03 0.00 7 7 -0.01 -0.01 0.00 0.03 0.06 0.00 -0.01 0.00 0.00 8 8 -0.01 0.00 0.00 0.12 -0.01 0.00 -0.01 0.00 0.00 9 8 0.01 -0.01 0.00 -0.06 0.09 0.00 0.00 0.01 0.00 10 1 0.07 0.00 0.00 -0.11 0.00 0.00 0.00 0.47 0.00 11 7 -0.01 0.01 0.00 0.03 -0.06 0.00 0.01 0.00 0.00 12 8 -0.01 0.00 0.00 0.12 0.01 0.00 0.01 0.00 0.00 13 8 0.01 0.01 0.00 -0.06 -0.09 0.00 0.00 0.01 0.00 14 1 -0.58 0.38 0.00 0.16 0.10 0.00 0.54 -0.30 0.00 15 35 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 1 -0.58 -0.38 0.00 0.16 -0.10 0.00 -0.54 -0.30 0.00 31 32 33 A A A Frequencies -- 1354.0510 1460.5017 1468.3282 Red. masses -- 8.0142 12.9169 12.7248 Frc consts -- 8.6573 16.2336 16.1640 IR Inten -- 14.9292 361.7726 136.5650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.22 0.00 -0.09 0.03 0.00 0.04 0.06 0.00 2 6 0.00 0.41 0.00 0.00 -0.09 0.00 -0.08 0.00 0.00 3 6 0.25 -0.22 0.00 0.09 0.03 0.00 0.04 -0.06 0.00 4 6 -0.20 -0.16 0.00 -0.08 -0.05 0.00 0.10 0.01 0.00 5 6 0.00 0.34 0.00 0.00 -0.03 0.00 -0.07 0.00 0.00 6 6 0.20 -0.16 0.00 0.08 -0.05 0.00 0.10 -0.01 0.00 7 7 0.01 -0.01 0.00 0.23 0.40 0.00 -0.21 -0.41 0.00 8 8 -0.01 -0.01 0.00 -0.32 -0.03 0.00 0.29 0.03 0.00 9 8 -0.01 0.03 0.00 0.13 -0.27 0.00 -0.13 0.30 0.00 10 1 0.00 -0.50 0.00 0.00 0.25 0.00 -0.08 0.00 0.00 11 7 -0.01 -0.01 0.00 -0.23 0.40 0.00 -0.21 0.41 0.00 12 8 0.01 -0.01 0.00 0.32 -0.03 0.00 0.29 -0.03 0.00 13 8 0.01 0.03 0.00 -0.13 -0.27 0.00 -0.13 -0.30 0.00 14 1 -0.24 0.04 0.00 -0.11 0.16 0.00 -0.25 0.09 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.24 0.04 0.00 0.11 0.16 0.00 -0.25 -0.09 0.00 34 35 36 A A A Frequencies -- 1477.8438 1490.7322 1663.6974 Red. masses -- 3.9960 3.6431 8.2224 Frc consts -- 5.1420 4.7701 13.4090 IR Inten -- 7.5226 5.6256 17.2608 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.00 0.11 0.14 0.00 0.11 0.21 0.00 2 6 0.00 0.21 0.00 -0.18 0.00 0.00 0.00 -0.34 0.00 3 6 -0.17 -0.06 0.00 0.11 -0.14 0.00 -0.11 0.21 0.00 4 6 0.24 -0.07 0.00 0.11 0.20 0.00 -0.08 -0.26 0.00 5 6 0.00 0.12 0.00 -0.14 0.00 0.00 0.00 0.44 0.00 6 6 -0.24 -0.07 0.00 0.11 -0.20 0.00 0.08 -0.26 0.00 7 7 0.02 0.07 0.00 0.04 0.05 0.00 0.11 -0.08 0.00 8 8 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.06 0.00 0.00 9 8 0.02 -0.04 0.00 0.00 0.00 0.00 -0.05 0.08 0.00 10 1 0.00 -0.60 0.00 -0.17 0.00 0.00 0.00 -0.43 0.00 11 7 -0.02 0.07 0.00 0.04 -0.05 0.00 -0.11 -0.08 0.00 12 8 0.00 0.00 0.00 -0.05 0.01 0.00 0.06 0.00 0.00 13 8 -0.02 -0.04 0.00 0.00 0.00 0.00 0.05 0.08 0.00 14 1 0.27 -0.34 0.00 -0.56 0.22 0.00 0.29 0.01 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.34 0.00 -0.56 -0.22 0.00 -0.29 0.01 0.00 37 38 39 A A A Frequencies -- 1668.3277 1719.3456 1734.8692 Red. masses -- 9.3954 13.4245 12.4473 Frc consts -- 15.4073 23.3817 22.0728 IR Inten -- 253.4255 130.1697 253.8436 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.10 0.00 0.01 0.10 0.00 0.18 0.02 0.00 2 6 -0.17 0.00 0.00 0.00 -0.15 0.00 -0.08 0.00 0.00 3 6 0.34 -0.10 0.00 -0.01 0.10 0.00 0.18 -0.02 0.00 4 6 -0.35 -0.10 0.00 -0.11 -0.13 0.00 -0.26 -0.10 0.00 5 6 0.17 0.00 0.00 0.00 0.17 0.00 0.14 0.00 0.00 6 6 -0.35 0.10 0.00 0.11 -0.13 0.00 -0.26 0.10 0.00 7 7 -0.20 0.10 0.00 -0.47 0.26 0.00 0.42 -0.24 0.00 8 8 0.13 0.00 0.00 0.25 -0.02 0.00 -0.21 0.02 0.00 9 8 0.05 -0.09 0.00 0.14 -0.19 0.00 -0.12 0.16 0.00 10 1 0.19 0.00 0.00 0.00 -0.19 0.00 0.19 0.00 0.00 11 7 -0.20 -0.10 0.00 0.47 0.26 0.00 0.42 0.24 0.00 12 8 0.13 0.00 0.00 -0.25 -0.02 0.00 -0.21 -0.02 0.00 13 8 0.05 0.09 0.00 -0.14 -0.19 0.00 -0.12 -0.16 0.00 14 1 -0.24 0.25 0.00 0.08 0.07 0.00 -0.10 0.16 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.24 -0.25 0.00 -0.08 0.07 0.00 -0.10 -0.16 0.00 40 41 42 A A A Frequencies -- 3231.4188 3231.6675 3245.9275 Red. masses -- 1.0930 1.0941 1.0931 Frc consts -- 6.7245 6.7322 6.7857 IR Inten -- 31.7118 3.3916 37.7167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.05 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 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 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.34 -0.61 0.00 0.34 0.61 0.00 0.00 0.00 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.34 -0.62 0.00 0.34 -0.61 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 35 and mass 78.91834 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 245.92762 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2915.343174163.824257079.16742 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 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) 0.02971 0.02080 0.01224 Rotational constants (GHZ): 0.61905 0.43343 0.25494 Zero-point vibrational energy 254038.2 (Joules/Mol) 60.71658 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.66 76.83 162.57 200.79 221.98 (Kelvin) 289.02 300.22 417.13 495.07 524.27 612.70 692.16 744.25 771.66 860.74 963.17 1097.31 1104.74 1118.20 1161.85 1294.64 1360.65 1379.06 1395.04 1398.94 1473.97 1582.73 1627.53 1739.22 1799.19 1948.17 2101.33 2112.59 2126.28 2144.83 2393.69 2400.35 2473.75 2496.09 4649.29 4649.64 4670.16 Zero-point correction= 0.096758 (Hartree/Particle) Thermal correction to Energy= 0.107443 Thermal correction to Enthalpy= 0.108387 Thermal correction to Gibbs Free Energy= 0.057721 Sum of electronic and zero-point Energies= -3214.778106 Sum of electronic and thermal Energies= -3214.767421 Sum of electronic and thermal Enthalpies= -3214.766477 Sum of electronic and thermal Free Energies= -3214.817143 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.422 37.961 106.637 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.400 Rotational 0.889 2.981 32.819 Vibrational 65.644 31.999 31.418 Vibration 1 0.596 1.977 4.718 Vibration 2 0.596 1.976 4.687 Vibration 3 0.607 1.939 3.217 Vibration 4 0.615 1.914 2.810 Vibration 5 0.620 1.898 2.619 Vibration 6 0.638 1.839 2.125 Vibration 7 0.642 1.827 2.055 Vibration 8 0.686 1.692 1.474 Vibration 9 0.723 1.587 1.193 Vibration 10 0.738 1.546 1.103 Vibration 11 0.788 1.414 0.872 Vibration 12 0.837 1.292 0.707 Vibration 13 0.872 1.212 0.616 Vibration 14 0.891 1.170 0.573 Vibration 15 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.282084D-26 -26.549621 -61.132762 Total V=0 0.903417D+18 17.955888 41.344961 Vib (Bot) 0.560769D-41 -41.251216 -94.984435 Vib (Bot) 1 0.393012D+01 0.594406 1.368670 Vib (Bot) 2 0.386997D+01 0.587707 1.353246 Vib (Bot) 3 0.181142D+01 0.258019 0.594110 Vib (Bot) 4 0.145718D+01 0.163514 0.376506 Vib (Bot) 5 0.131262D+01 0.118139 0.272025 Vib (Bot) 6 0.992270D+00 -0.003370 -0.007760 Vib (Bot) 7 0.952344D+00 -0.021206 -0.048829 Vib (Bot) 8 0.659636D+00 -0.180696 -0.416067 Vib (Bot) 9 0.538235D+00 -0.269028 -0.619459 Vib (Bot) 10 0.501539D+00 -0.299695 -0.690074 Vib (Bot) 11 0.410481D+00 -0.386707 -0.890425 Vib (Bot) 12 0.347332D+00 -0.459256 -1.057475 Vib (Bot) 13 0.312821D+00 -0.504704 -1.162123 Vib (Bot) 14 0.296431D+00 -0.528076 -1.215939 Vib (Bot) 15 0.250048D+00 -0.601977 -1.386104 Vib (V=0) 0.179595D+04 3.254294 7.493288 Vib (V=0) 1 0.446180D+01 0.649510 1.495551 Vib (V=0) 2 0.440213D+01 0.643663 1.482089 Vib (V=0) 3 0.237916D+01 0.376423 0.866747 Vib (V=0) 4 0.204058D+01 0.309753 0.713234 Vib (V=0) 5 0.190462D+01 0.279809 0.644285 Vib (V=0) 6 0.161113D+01 0.207129 0.476933 Vib (V=0) 7 0.157562D+01 0.197451 0.454649 Vib (V=0) 8 0.132772D+01 0.123106 0.283463 Vib (V=0) 9 0.123464D+01 0.091541 0.210780 Vib (V=0) 10 0.120820D+01 0.082137 0.189128 Vib (V=0) 11 0.114691D+01 0.059530 0.137073 Vib (V=0) 12 0.110880D+01 0.044854 0.103280 Vib (V=0) 13 0.108979D+01 0.037344 0.085989 Vib (V=0) 14 0.108127D+01 0.033933 0.078134 Vib (V=0) 15 0.105904D+01 0.024912 0.057361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.151588D+09 8.180666 18.836680 Rotational 0.331840D+07 6.520929 15.014993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003200 0.000000547 -0.000000916 2 6 -0.000004552 -0.000000947 0.000002472 3 6 -0.000001272 0.000000963 0.000003094 4 6 -0.000035062 0.000009924 -0.000005712 5 6 0.000024188 0.000002343 -0.000013745 6 6 -0.000013445 0.000004708 0.000032402 7 7 -0.000007349 -0.000021897 -0.000045934 8 8 -0.000008212 0.000007831 0.000000976 9 8 0.000014066 0.000007964 0.000005228 10 1 -0.000008739 -0.000000167 0.000004835 11 7 0.000033735 -0.000041307 0.000029027 12 8 -0.000004050 0.000014846 0.000007877 13 8 0.000004729 0.000014921 -0.000014249 14 1 0.000000774 0.000000154 -0.000002996 15 35 0.000005523 -0.000000036 -0.000003110 16 1 0.000002866 0.000000151 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045934 RMS 0.000015205 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041165 RMS 0.000009020 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00360 0.00369 0.01767 0.01867 0.01885 Eigenvalues --- 0.02006 0.02069 0.02566 0.02665 0.02832 Eigenvalues --- 0.03171 0.10084 0.10998 0.11158 0.12324 Eigenvalues --- 0.12405 0.15911 0.17214 0.17624 0.18390 Eigenvalues --- 0.22462 0.23027 0.24631 0.24869 0.24973 Eigenvalues --- 0.28185 0.34908 0.35716 0.36733 0.37582 Eigenvalues --- 0.38387 0.39823 0.41567 0.45920 0.47837 Eigenvalues --- 0.49715 0.49985 0.54282 0.65784 0.66100 Eigenvalues --- 0.86994 0.87201 Angle between quadratic step and forces= 30.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61944 0.00000 0.00000 0.00000 0.00000 2.61945 R2 2.61268 0.00000 0.00000 -0.00001 -0.00001 2.61267 R3 2.03963 0.00000 0.00000 -0.00001 -0.00001 2.03962 R4 2.61944 0.00000 0.00000 0.00000 0.00000 2.61945 R5 3.55884 -0.00001 0.00000 -0.00003 -0.00003 3.55881 R6 2.61268 0.00000 0.00000 -0.00001 -0.00001 2.61267 R7 2.03963 0.00000 0.00000 -0.00001 -0.00001 2.03962 R8 2.60755 0.00002 0.00000 0.00003 0.00003 2.60758 R9 2.79899 0.00004 0.00000 0.00016 0.00016 2.79915 R10 2.60755 0.00002 0.00000 0.00003 0.00003 2.60758 R11 2.03798 -0.00001 0.00000 -0.00003 -0.00003 2.03796 R12 2.79899 0.00004 0.00000 0.00016 0.00016 2.79915 R13 2.28134 -0.00001 0.00000 -0.00002 -0.00002 2.28133 R14 2.28315 -0.00001 0.00000 -0.00003 -0.00003 2.28312 R15 2.28134 -0.00001 0.00000 -0.00002 -0.00002 2.28133 R16 2.28315 -0.00001 0.00000 -0.00003 -0.00003 2.28312 A1 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 A2 2.12712 0.00000 0.00000 0.00001 0.00001 2.12713 A3 2.09528 0.00000 0.00000 -0.00001 -0.00001 2.09527 A4 2.11213 0.00000 0.00000 0.00000 0.00000 2.11212 A5 2.08553 0.00000 0.00000 0.00000 0.00000 2.08553 A6 2.08553 0.00000 0.00000 0.00000 0.00000 2.08553 A7 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 A8 2.12712 0.00000 0.00000 0.00001 0.00001 2.12713 A9 2.09528 0.00000 0.00000 -0.00001 -0.00001 2.09527 A10 2.15109 0.00000 0.00000 0.00002 0.00002 2.15112 A11 2.06515 0.00000 0.00000 -0.00002 -0.00002 2.06513 A12 2.06695 0.00000 0.00000 0.00000 0.00000 2.06694 A13 2.03048 0.00000 0.00000 -0.00004 -0.00004 2.03044 A14 2.12635 0.00000 0.00000 0.00002 0.00002 2.12637 A15 2.12635 0.00000 0.00000 0.00002 0.00002 2.12637 A16 2.15109 0.00000 0.00000 0.00003 0.00003 2.15112 A17 2.06515 0.00000 0.00000 -0.00002 -0.00002 2.06513 A18 2.06695 0.00000 0.00000 0.00000 0.00000 2.06694 A19 2.04366 0.00000 0.00000 -0.00001 -0.00001 2.04365 A20 2.04402 0.00000 0.00000 -0.00001 -0.00001 2.04402 A21 2.19550 0.00000 0.00000 0.00002 0.00002 2.19552 A22 2.04366 0.00000 0.00000 -0.00001 -0.00001 2.04365 A23 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 A24 2.19551 -0.00001 0.00000 0.00001 0.00001 2.19552 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 0.00001 0.00001 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 -0.00001 -0.00001 -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 -0.00001 -0.00001 -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 0.00001 0.00001 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 3.14149 0.00002 0.00000 0.00010 0.00010 3.14159 D22 0.00014 -0.00002 0.00000 -0.00015 -0.00015 -0.00001 D23 -0.00010 0.00002 0.00000 0.00010 0.00010 -0.00001 D24 -3.14145 -0.00002 0.00000 -0.00015 -0.00015 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -3.14155 -0.00001 0.00000 -0.00004 -0.00004 -3.14159 D30 -0.00008 0.00001 0.00000 0.00008 0.00008 0.00000 D31 0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00000 D32 3.14150 0.00001 0.00000 0.00009 0.00009 3.14159 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.243903D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3861 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3826 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0793 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3861 -DE/DX = 0.0 ! ! R5 R(2,15) 1.8833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3826 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0793 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3799 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4812 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3799 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0785 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4812 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2072 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2082 -DE/DX = 0.0 ! ! R15 R(11,12) 1.2072 -DE/DX = 0.0 ! ! R16 R(11,13) 1.2082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0745 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.875 -DE/DX = 0.0 ! ! A3 A(6,1,16) 120.0505 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0159 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.492 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.492 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0745 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.8751 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.0505 -DE/DX = 0.0 ! ! A10 A(3,4,5) 123.2486 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.3242 -DE/DX = 0.0 ! ! A12 A(5,4,11) 118.4273 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.338 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.831 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.831 -DE/DX = 0.0 ! ! A16 A(1,6,5) 123.2485 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.3242 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.4273 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.0931 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.1138 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.7931 -DE/DX = 0.0 ! ! A22 A(4,11,12) 117.0929 -DE/DX = 0.0 ! ! A23 A(4,11,13) 117.1136 -DE/DX = 0.0 ! ! A24 A(12,11,13) 125.7935 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -180.0001 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9999 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.9997 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0001 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9998 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.9997 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -180.0003 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9998 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) -0.0007 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) 179.9939 -DE/DX = 0.0 ! ! D22 D(3,4,11,13) 0.008 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -0.0058 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 180.0083 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.9998 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 180.0003 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 0.0006 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -179.9974 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -0.0049 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0023 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 179.9949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-43\Freq\RM062X\CC-pVTZ\C6H3Br1N2O4\ZDANOVSKAIA\25-M ay-2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-p VTZ Freq\\5. di-meta-nitro bromobenzene\\0,1\C,0.008879048,-0.00001481 46,0.0042942085\C,0.0051013942,0.0000077795,1.3904386965\C,1.191114082 1,0.0000211695,2.1079234566\C,2.3792607479,0.0000166971,1.4009536611\C ,2.439331578,-0.0000045787,0.0224060427\C,1.2305391951,-0.0000183276,- 0.6430435042\N,1.2410305375,-0.000044767,-2.1241706774\O,2.3196605633, -0.0000959479,-2.6663647931\O,0.1695439678,-0.000152942,-2.6824180257\ H,3.3794878427,-0.0000023078,-0.5059588072\N,3.6498973447,0.0000268794 ,2.1620887784\O,4.6738620053,-0.0000921243,1.5226257937\O,3.569640008, -0.000111131,3.3676100213\H,1.2043563989,0.0000332611,3.1871666129\Br, -1.6366522782,0.0000154173,2.3131005941\H,-0.9061286648,-0.0000316792, -0.5681582041\\Version=EM64L-G09RevD.01\State=1-A\HF=-3214.874864\RMSD =2.561e-09\RMSF=1.521e-05\ZeroPoint=0.096758\Thermal=0.1074433\Dipole= -1.0145568,0.0001936,0.5701898\DipoleDeriv=-0.2389663,0.0000067,0.0020 037,0.0000061,-0.032584,0.0000079,0.1923301,-0.0000034,-0.0436243,0.86 50385,-0.0000014,-0.6365525,0.000011,-0.0651513,-0.0000044,-0.6365602, 0.000006,0.0900972,-0.1827385,-0.0000009,0.22654,-0.0000202,-0.0325872 ,-0.0000167,0.0362428,0.0000011,-0.0998486,-0.1003184,0.0000034,-0.093 4875,-0.0000283,0.0633915,-0.0000073,-0.0872275,-0.0000022,0.013503,-0 .1630054,0.0000125,0.0906243,-0.0000203,-0.0486873,0.0000003,0.0906148 ,0.0000042,-0.0527017,0.0629776,-0.0000109,0.0121624,-0.0000006,0.0633 892,0.0000215,0.0059238,-0.000008,-0.1498075,1.5903862,0.0000724,0.027 0677,0.0000362,0.2804304,0.0000523,-0.0272395,0.0000359,1.798339,-0.92 72493,-0.0000451,0.1687533,0.0000368,-0.2381162,-0.0000384,0.3929886,0 .0000039,-0.862963,-0.9209174,-0.0000219,-0.1813792,-0.0000689,-0.2403 866,-0.0000465,-0.3615566,-0.0000223,-0.8690812,0.1876741,-0.0000025,- 0.0053126,0.0000006,0.1607567,0.,-0.0053124,0.0000011,0.1812102,1.7421 867,0.0000014,0.0652016,-0.0000276,0.2804344,-0.0000294,0.1194768,-0.0 000218,1.6465236,-1.1298149,-0.000024,0.2696612,0.0000815,-0.2381157,- 0.0000444,0.0454354,0.0000259,-0.6603748,-0.6419639,0.0000101,-0.19176 17,0.0000024,-0.2403901,0.0000996,-0.0115774,-0.0000144,-1.1480377,0.1 475582,0.0000011,0.0133396,-0.0000009,0.1430238,0.0000013,0.0279801,-0 .0000027,0.1332906,-0.4096445,0.0000031,0.2226549,-0.0000042,0.0015687 ,0.0000032,0.2226489,-0.0000002,-0.1385832,0.1187974,-0.0000041,0.0104 848,-0.0000037,0.1430238,0.000001,-0.0041677,-0.0000031,0.1620586\Pola r=150.0955468,-0.0009555,53.5925429,-9.6824322,0.0010777,138.3086055\P G=C01 [X(C6H3Br1N2O4)]\NImag=0\\0.75039974,0.00000426,0.14036184,0.042 37510,0.00000937,0.70863783,-0.11790523,0.00000010,0.02469430,0.553863 61,-0.00000073,-0.06535552,-0.00000431,0.00000190,0.12252226,-0.047342 18,-0.00000472,-0.34149106,0.05894305,0.00000804,0.62561761,0.04263760 ,-0.00000082,-0.08038495,-0.27098935,-0.00000121,-0.06848563,0.6822888 0,-0.00000022,0.00646690,-0.00000089,-0.00000289,-0.06535566,-0.000002 36,0.00000205,0.14036212,-0.02923061,-0.00000061,-0.02408402,-0.140521 98,-0.00000215,-0.18840738,0.00091623,0.00000793,0.77675088,-0.0222360 4,0.00000040,0.03131295,-0.06362244,-0.00000148,-0.03711637,-0.2730541 7,0.00000022,0.14246028,0.62577372,0.00000006,-0.00358477,-0.00000057, 0.00000048,0.00615853,0.00000151,-0.00000067,-0.06297982,-0.00000169,- 0.00000489,0.14054295,0.03567378,-0.00000063,-0.05973644,0.03146429,0. 00000100,0.07399934,0.06614061,-0.00000181,-0.19693224,-0.09076734,0.0 0000394,0.73219788,-0.05781231,-0.00000014,0.02688178,-0.01903436,-0.0 0000019,-0.03750952,0.03803224,0.00000005,0.02877099,-0.12604925,-0.00 000096,0.06159773,0.76298348,-0.00000064,0.00811730,0.00000095,-0.0000 0064,-0.00367788,-0.00000124,0.00000161,0.00811741,-0.00000057,-0.0000 0189,-0.06309370,-0.00000474,0.00000404,0.13815125,-0.02956804,0.00000 101,0.07190772,-0.03750930,-0.00000116,-0.06469797,0.08522082,-0.00000 027,-0.02393681,-0.01289780,-0.00000493,-0.34845939,-0.03689169,0.0000 0764,0.71807067,-0.31015666,-0.00000079,0.04355645,0.03930460,0.000001 11,0.09411412,-0.07934955,0.00000017,0.00090934,0.03638161,-0.00000075 ,-0.09023534,-0.30996419,-0.00000220,-0.05034853,0.78405344,0.00000069 ,-0.06297962,-0.00000107,0.00000096,0.00615838,0.00000005,-0.00000081, -0.00358517,0.00000035,-0.00000013,0.00427404,-0.00000152,-0.00000272, -0.06309357,-0.00000019,0.00000361,0.14054296,0.11987600,-0.00000077,- 0.15982876,0.02553399,-0.00000012,-0.02892818,-0.00345130,0.00000004,- 0.00262303,-0.02272775,-0.00000106,-0.03237741,-0.12484321,-0.00000089 ,-0.16454578,0.00557561,0.00001034,0.57391646,0.01386459,-0.00000006,0 .02567849,-0.00422354,0.00000092,0.00543735,-0.00603120,-0.00000048,0. 00004856,-0.00600382,-0.00000038,-0.00651919,0.01360002,-0.00000008,-0 .02454760,-0.10928960,0.00000042,-0.00012009,1.07219116,0.00000099,-0. 00061398,-0.00000041,-0.00000038,0.00887460,0.00000016,-0.00000025,-0. 00150623,0.,0.00000068,0.00869092,-0.00000029,-0.00000067,-0.00074694, -0.00000004,0.00000037,-0.08653792,-0.00000569,0.00001913,0.24751436,0 .01613798,-0.00000049,-0.02792168,0.00621169,-0.00000060,0.00376228,-0 .00069738,0.00000049,0.00113668,-0.00362949,-0.00000024,0.00492063,-0. 01500845,-0.00000123,-0.02885361,-0.00087233,0.00000402,-0.13357124,-0 .00008863,0.00004248,0.69694609,0.00126762,0.00000018,0.00250721,0.000 23194,-0.00000053,0.00012913,0.00109990,0.00000019,-0.00056530,0.00140 795,0.00000023,0.00275469,-0.00607131,-0.00000058,-0.00754203,-0.01217 462,0.00000298,0.03090867,-0.48976893,0.00001460,0.20468006,0.63492547 ,-0.00000009,0.00225694,-0.00000079,0.00000012,-0.00133325,0.00000006, -0.00000007,0.00016199,-0.00000019,-0.00000022,-0.00081527,-0.00000019 ,0.00000020,0.00118619,-0.00000017,0.00000230,0.02155032,-0.00000002,0 .00001938,-0.08343187,-0.00001679,-0.00001493,0.03115892,-0.00590956,- 0.00000032,-0.00604925,-0.00030479,0.00000040,-0.00184813,0.00171259,- 0.00000021,-0.00091972,0.00089203,-0.00000022,0.00053676,0.00168777,-0 .00000017,-0.00484565,0.05146355,-0.00000438,-0.03653566,0.20314784,-0 .00001296,-0.25752918,-0.24165143,0.00001636,0.26014487,-0.00696758,0. 00000054,0.00713033,0.00063379,-0.00000032,-0.00183788,0.00114689,0.00 000023,0.00050343,0.00034488,0.00000005,0.00052443,0.00145612,0.000000 09,-0.00273906,-0.01073709,-0.00000482,-0.02977353,-0.47659835,-0.0000 3409,-0.20468561,-0.13505994,-0.00000677,-0.01344062,0.62077357,-0.000 00043,0.00121199,0.00000007,-0.00000012,-0.00075584,-0.00000024,0.0000 0027,0.00017672,-0.00000004,-0.00000047,-0.00131680,0.00000022,0.00000 045,0.00232903,-0.00000116,-0.00000413,0.02161224,-0.00000162,-0.00003 850,-0.08296823,-0.00002792,-0.00000220,0.02902688,0.00000149,0.000044 86,0.03062071,-0.00144605,-0.00000047,-0.00536788,-0.00261684,0.000000 05,0.00115970,-0.00078545,-0.00000013,-0.00097903,-0.00174530,0.000000 03,-0.00209493,0.00593843,-0.00000025,-0.00590075,-0.05058730,-0.00000 697,-0.03639524,-0.20284447,-0.00002365,-0.26181938,0.01058732,0.00000 189,0.05192003,0.24297504,0.00002944,0.26537803,-0.00215645,0.00000004 ,-0.00294571,-0.00016560,-0.00000027,-0.00070469,0.00082589,-0.0000000 3,-0.00176056,0.00609525,0.00000034,0.00132640,-0.27986163,-0.00000066 ,0.12693013,-0.01610502,-0.00000022,0.01187228,-0.00313792,0.00000008, 0.00201873,0.00275764,0.,0.00135761,0.00120609,0.00000005,0.00030017,0 .29406463,-0.00000014,0.00545669,-0.00000006,-0.00000009,-0.00098447,- 0.00000004,-0.00000004,0.00545670,-0.00000025,0.00000070,0.00555840,0. 00000038,-0.00000037,-0.03997979,-0.00000038,-0.00000033,0.00555839,-0 .00000010,-0.00000003,-0.00495468,0.00000057,0.00000011,-0.00021667,-0 .00000019,-0.00000007,0.00064132,-0.00000013,0.00000048,0.02774137,-0. 00357625,-0.00000017,-0.00203879,-0.00070475,0.00000010,-0.00102351,-0 .00113028,-0.00000013,-0.00502140,0.02538551,-0.00000003,-0.00807112,0 .12693026,0.00000007,-0.12534051,-0.01218655,-0.00000012,0.01412922,-0 .00127444,-0.00000003,0.00108241,0.00001969,-0.00000023,-0.00441589,0. 00194835,0.00000017,0.00050105,-0.13669062,0.00000018,0.12766197,-0.00 051332,0.00000005,0.00266180,-0.00356966,0.00000073,0.00661006,-0.0351 9771,0.,-0.01372555,-0.12656673,-0.00000820,-0.01138951,0.00019123,0.0 0000095,-0.02316884,0.00647468,0.00000093,0.00396594,0.00394615,-0.000 00027,-0.00454859,-0.00230344,0.00000031,0.00264347,-0.00063843,0.0000 0002,0.00257244,-0.00038875,-0.00000050,0.00369167,0.79846828,0.000000 05,-0.00150638,0.00000033,-0.00000052,0.00887484,0.00000046,0.00000055 ,-0.00061398,-0.00000108,0.00000756,-0.08653836,0.00000411,-0.00000165 ,-0.00074694,0.00000033,0.00000087,0.00869102,-0.00000097,-0.00000063, 0.00139263,0.00000010,0.00000021,-0.00003944,-0.00000013,0.00000003,-0 .00059020,-0.00000008,0.00000028,-0.00495472,-0.00000003,-0.00005100,0 .24751395,0.00340735,-0.00000032,-0.00438261,0.00583483,0.00000056,0.0 0310884,-0.00418556,0.00000140,0.02114100,-0.01063708,-0.00000519,-0.1 1629437,-0.03270860,-0.00000044,-0.01544531,0.00107557,-0.00000021,-0. 00755818,-0.00341118,-0.00000012,-0.00089861,0.00127783,0.00000005,0.0 0070534,0.00082793,0.00000021,0.00033509,0.00039878,-0.00000032,-0.001 66642,-0.16670107,-0.00003579,0.97067300,-0.00088306,0.,0.00050505,-0. 00120807,-0.00000057,-0.00118129,-0.00256017,-0.00000013,-0.00823919,- 0.06653534,0.00001023,0.01837598,-0.00257686,-0.00000017,0.00381425,-0 .00084762,-0.00000004,-0.00048102,-0.00184916,0.00000010,0.00292010,0. 00133928,-0.00000023,-0.00168013,0.00052534,0.00000001,-0.00116848,-0. 00308829,0.00000019,-0.00220053,-0.50144234,0.00004075,0.19604299,0.57 611412,-0.00000005,0.00016192,0.00000021,-0.00000010,-0.00133334,-0.00 000066,0.00000091,0.00225704,0.00000098,0.00000122,0.02155055,-0.00000 361,0.00000020,0.00118626,-0.00000082,0.00000020,-0.00081537,0.0000005 2,0.00000048,-0.00003946,-0.00000034,-0.00000030,0.00007377,0.00000022 ,-0.00000003,0.00005133,0.00000018,0.00000006,-0.00021664,0.00000036,0 .00005175,-0.08343159,-0.00002060,-0.00004961,0.03115883,-0.00177251,0 .00000015,0.00106385,-0.00074712,-0.00000013,-0.00040844,0.00017740,0. 00000008,-0.00222164,-0.00217891,-0.00000076,0.01782399,-0.00541550,0. 00000067,-0.00834013,0.00138231,0.00000017,0.00279223,0.00155371,0.000 00006,0.00025145,-0.00083292,0.00000009,-0.00019038,-0.00068067,-0.000 00013,-0.00028904,-0.00353855,0.00000006,0.00143011,0.19757556,-0.0000 1680,-0.24585705,-0.27744987,0.00001987,0.31895680,-0.00027905,0.00000 002,-0.00165350,0.00299582,0.00000003,-0.00117932,-0.00832525,0.000000 79,-0.00227225,0.00623200,0.00000439,-0.04025851,-0.00533288,0.0000002 0,0.00180569,-0.00089296,-0.00000044,-0.00249878,-0.00143880,0.0000000 2,0.00208564,0.00075268,-0.00000002,-0.00103036,0.00002405,-0.00000003 ,-0.00118119,-0.00030706,0.00000008,-0.00062078,-0.13888410,0.00000379 ,0.00271861,0.00263970,-0.00000479,0.09440200,0.14562805,0.00000035,0. 00017672,-0.00000037,0.00000028,-0.00075603,0.00000018,-0.00000053,0.0 0121209,0.00000052,-0.00000249,0.02161253,0.00000346,0.00000175,0.0023 2909,0.00000028,-0.00000079,-0.00131681,0.00000042,0.00000037,-0.00059 021,-0.00000016,-0.00000013,0.00005129,0.00000016,0.00000004,0.0002010 7,0.00000017,-0.00000026,0.00064134,-0.00000011,0.00000609,-0.08296780 ,0.00006078,-0.00000087,0.02902643,-0.00000320,-0.00000416,0.03062039, -0.00036438,0.00000020,0.00044728,-0.00039997,-0.00000013,-0.00120216, 0.00630463,-0.00000066,-0.00401089,-0.01944482,0.00000997,-0.05336572, -0.00687185,0.00000007,0.00088861,-0.00022888,-0.00000019,-0.00085700, 0.00034116,0.00000019,0.00113520,-0.00054276,-0.00000017,-0.00051599,- 0.00094820,-0.00000024,-0.00127235,0.00102748,0.00000021,0.00201406,0. 00087659,0.00004937,-0.59953484,0.07037455,0.00000347,-0.08577793,-0.0 4623913,-0.00006206,0.74052441,-0.00432584,-0.00000009,-0.00268781,0.0 0292435,-0.00000038,-0.02611703,-0.05516035,-0.00000016,0.00148960,0.0 0709992,0.00000030,0.02602897,-0.00522962,-0.00000005,0.00231216,-0.00 170958,0.,0.00003477,-0.00043474,-0.00000003,-0.00019659,0.00026491,0. 00000001,0.00012762,0.00030700,0.00000003,0.00000775,0.00052658,0.,0.0 0125601,0.00033054,-0.00000008,0.00334749,0.00152582,-0.00000010,-0.00 168252,-0.00255942,0.00000022,-0.00284702,0.05530976,-0.00000013,0.006 32487,-0.00000015,0.00000013,0.00426932,-0.00000037,-0.00000079,-0.040 84751,-0.00000311,0.00000071,0.00595531,-0.00000043,0.00000014,0.00539 380,0.00000011,-0.00000017,-0.00026455,0.,-0.00000001,-0.00062946,-0.0 0000006,0.,-0.00003590,0.00000005,0.00000001,-0.00004577,0.00000005,-0 .00000004,0.00029260,-0.00000004,-0.00000049,-0.00460674,-0.00000013,0 .00000015,0.00057270,-0.00000001,0.00000009,-0.00027277,0.00000012,0.0 0000034,0.02680112,-0.00136550,0.00000001,-0.00010397,0.00156838,-0.00 000045,-0.00752320,0.00056561,-0.00000347,-0.34905927,0.00040851,-0.00 000046,-0.01035598,0.00193692,0.00000018,0.00056338,-0.00041235,-0.000 00032,0.00115359,-0.00000998,-0.00000004,-0.00073210,-0.00012424,0.000 00016,0.00017864,0.00008354,0.00000002,0.00015100,-0.00016328,0.000000 03,-0.00020902,-0.00014075,0.00000025,-0.00278173,0.00009758,0.0000000 8,0.00018389,-0.00415378,-0.00000008,0.00063785,0.00081881,0.00000402, 0.36743047,-0.01441372,0.00000007,0.01088911,-0.12544008,0.00000107,0. 05267520,-0.03591830,0.00000030,0.01961172,0.00018512,-0.00000045,-0.0 0567793,-0.00144120,0.00000011,0.00176840,0.00239158,-0.00000014,0.000 61997,-0.00146209,-0.00000018,-0.00193751,0.00008062,0.00000013,0.0010 5425,0.00070127,0.00000013,0.00083530,0.00023032,0.,-0.00006203,0.0006 5364,-0.00000029,0.00279801,-0.00135386,0.00000027,-0.00062886,-0.0004 0547,0.00000021,-0.00102678,0.00070175,0.00000003,0.00078259,0.1748285 3,0.00000032,0.00435249,-0.00000027,0.00000103,-0.02157526,-0.00000071 ,-0.00000007,0.00435250,0.00000005,-0.00000003,0.00425017,0.00000006,- 0.00000007,-0.00086534,0.00000008,-0.00000007,0.00425031,-0.00000009,- 0.00000039,0.00015322,-0.00000006,0.00000020,-0.00016660,-0.00000008,0 .00000018,0.00007834,0.00000001,0.00000012,-0.00033243,-0.00000006,-0. 00000019,0.00015315,0.00000006,0.00000016,-0.00016658,-0.00000004,0.00 000003,0.00007844,-0.00000006,-0.00000005,-0.00257861,0.00000001,-0.00 000129,0.01059479,0.03270127,-0.00000019,-0.01735284,0.05267504,-0.000 00066,-0.06131504,-0.00220029,0.00000014,0.00415164,-0.00072297,-0.000 00039,-0.00068746,0.00176843,0.00000003,0.00071179,-0.00433484,-0.0000 0016,-0.00289351,0.00150989,0.00000016,0.00117732,0.00024421,-0.000000 02,-0.00109490,-0.00035282,-0.00000008,-0.00052202,-0.00006199,0.00000 002,0.00015477,-0.00065035,-0.00000008,-0.00093757,0.00018156,0.000000 16,0.00033929,0.00016180,0.00000007,0.00058429,-0.00081836,-0.00000002 ,0.00062545,-0.08085886,0.00000098,0.07639360,-0.27052029,-0.00000376, -0.13052058,0.00620424,-0.00000005,0.00356501,0.00055471,-0.00000010,0 .00160528,0.00054736,0.00000022,0.00096093,-0.00288949,-0.00000008,0.0 0336142,-0.01737902,-0.00000029,-0.01449157,-0.00336377,-0.00000009,-0 .00238962,0.00125025,-0.00000015,-0.00006984,0.00288239,0.00000007,-0. 00084138,-0.00049569,-0.00000002,-0.00078525,-0.00056003,0.00000007,-0 .00008590,0.00020050,-0.00000010,-0.00016357,0.00015268,-0.00000007,-0 .00001061,0.00042891,0.00000002,0.00010793,0.00066189,0.00000012,0.000 75828,0.28232536,-0.00000429,-0.04084739,-0.00000204,-0.00000028,0.004 26934,-0.00000010,-0.00000014,0.00632490,-0.00000013,0.00000011,-0.000 26469,0.00000006,-0.00000003,0.00539382,-0.00000033,0.00000062,0.00595 534,-0.00000002,-0.00000011,-0.00460676,0.00000021,-0.00000002,0.00057 271,-0.00000002,0.00000006,-0.00027278,-0.00000015,0.00000003,0.000292 60,0.00000006,-0.00000018,-0.00062944,0.00000007,0.00000002,-0.0000358 6,-0.00000007,-0.00000002,-0.00004575,-0.00000009,0.00000002,-0.000328 41,0.00000005,0.00000002,-0.00257860,0.00000003,0.00000421,0.02680096, -0.12959642,-0.00000206,-0.13369936,-0.02412080,-0.00000044,-0.0108027 0,0.00028293,-0.00000017,-0.00498476,0.00140853,0.00000009,-0.00110354 ,0.00373650,-0.00000008,-0.00177625,0.01112920,0.00000019,0.01412249,0 .00109857,0.00000018,0.00091374,-0.00185012,-0.00000004,0.00045910,0.0 0046535,-0.00000018,-0.00480428,0.00063381,0.00000002,0.00081310,-0.00 027288,0.00000002,-0.00060657,0.00008845,-0.00000002,0.00024302,-0.000 08615,-0.00000005,0.00030520,-0.00107387,-0.00000002,-0.00015902,-0.00 084258,0.00000010,0.00066519,0.13899949,0.00000247,0.14041463\\0.00000 320,-0.00000055,0.00000092,0.00000455,0.00000095,-0.00000247,0.0000012 7,-0.00000096,-0.00000309,0.00003506,-0.00000992,0.00000571,-0.0000241 9,-0.00000234,0.00001375,0.00001345,-0.00000471,-0.00003240,0.00000735 ,0.00002190,0.00004593,0.00000821,-0.00000783,-0.00000098,-0.00001407, -0.00000796,-0.00000523,0.00000874,0.00000017,-0.00000483,-0.00003374, 0.00004131,-0.00002903,0.00000405,-0.00001485,-0.00000788,-0.00000473, -0.00001492,0.00001425,-0.00000077,-0.00000015,0.00000300,-0.00000552, 0.00000004,0.00000311,-0.00000287,-0.00000015,-0.00000075\\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 7 hours 15 minutes 28.2 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 19:44:54 2016.