Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567400/Gau-18257.inp" -scrdir="/scratch/webmo-5066/567400/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18258. 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-ortho [C6H3O4N2Br] ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 N 2 B12 1 A11 6 D10 0 O 13 B13 2 A12 1 D11 0 O 13 B14 2 A13 1 D12 0 Br 1 B15 2 A14 3 D13 0 Variables: B1 1.3943 B2 1.38917 B3 1.39252 B4 1.39246 B5 1.3945 B6 1.46244 B7 1.23365 B8 1.23517 B9 1.08475 B10 1.08413 B11 1.08476 B12 1.46243 B13 1.23364 B14 1.23519 B15 1.87666 A1 122.79778 A2 119.18543 A3 119.83743 A4 116.15484 A5 120.24696 A6 116.89983 A7 116.52824 A8 121.64914 A9 120.07901 A10 119.16844 A11 120.24132 A12 116.89879 A13 116.52648 A14 121.92104 D1 -2.12225 D2 1.01545 D3 1.07465 D4 -178.60926 D5 65.10645 D6 -116.30222 D7 -179.44038 D8 -178.98098 D9 178.32916 D10 -178.60599 D11 65.20919 D12 -116.20673 D13 -178.9319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 estimate D2E/DX2 ! ! R2 R(1,6) 1.3945 estimate D2E/DX2 ! ! R3 R(1,16) 1.8767 estimate D2E/DX2 ! ! R4 R(2,3) 1.3892 estimate D2E/DX2 ! ! R5 R(2,13) 1.4624 estimate D2E/DX2 ! ! R6 R(3,4) 1.3925 estimate D2E/DX2 ! ! R7 R(3,12) 1.0848 estimate D2E/DX2 ! ! R8 R(4,5) 1.3925 estimate D2E/DX2 ! ! R9 R(4,11) 1.0841 estimate D2E/DX2 ! ! R10 R(5,6) 1.3893 estimate D2E/DX2 ! ! R11 R(5,10) 1.0847 estimate D2E/DX2 ! ! R12 R(6,7) 1.4624 estimate D2E/DX2 ! ! R13 R(7,8) 1.2337 estimate D2E/DX2 ! ! R14 R(7,9) 1.2352 estimate D2E/DX2 ! ! R15 R(13,14) 1.2336 estimate D2E/DX2 ! ! R16 R(13,15) 1.2352 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1548 estimate D2E/DX2 ! ! A2 A(2,1,16) 121.921 estimate D2E/DX2 ! ! A3 A(6,1,16) 121.9241 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.7978 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.2413 estimate D2E/DX2 ! ! A6 A(3,2,13) 116.9602 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.1854 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.1684 estimate D2E/DX2 ! ! A9 A(4,3,12) 121.6445 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.8374 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.079 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0836 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.1851 estimate D2E/DX2 ! ! A14 A(4,5,10) 121.6491 estimate D2E/DX2 ! ! A15 A(6,5,10) 119.1641 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.7897 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.247 estimate D2E/DX2 ! ! A18 A(5,6,7) 116.9627 estimate D2E/DX2 ! ! A19 A(6,7,8) 116.8998 estimate D2E/DX2 ! ! A20 A(6,7,9) 116.5282 estimate D2E/DX2 ! ! A21 A(8,7,9) 126.5547 estimate D2E/DX2 ! ! A22 A(2,13,14) 116.8988 estimate D2E/DX2 ! ! A23 A(2,13,15) 116.5265 estimate D2E/DX2 ! ! A24 A(14,13,15) 126.5573 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.0746 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -178.606 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -178.9319 estimate D2E/DX2 ! ! D4 D(16,1,2,13) 1.3875 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.0816 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -178.6093 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -178.9119 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 1.3973 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -2.1223 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 178.3292 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 177.5682 estimate D2E/DX2 ! ! D12 D(13,2,3,12) -1.9804 estimate D2E/DX2 ! ! D13 D(1,2,13,14) 65.2092 estimate D2E/DX2 ! ! D14 D(1,2,13,15) -116.2067 estimate D2E/DX2 ! ! D15 D(3,2,13,14) -114.4896 estimate D2E/DX2 ! ! D16 D(3,2,13,15) 64.0945 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 1.0154 estimate D2E/DX2 ! ! D18 D(2,3,4,11) -178.981 estimate D2E/DX2 ! ! D19 D(12,3,4,5) -179.4476 estimate D2E/DX2 ! ! D20 D(12,3,4,11) 0.556 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 1.0238 estimate D2E/DX2 ! ! D22 D(3,4,5,10) -179.4404 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -178.9798 estimate D2E/DX2 ! ! D24 D(11,4,5,10) 0.556 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -2.13 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 177.5704 estimate D2E/DX2 ! ! D27 D(10,5,6,1) 178.3225 estimate D2E/DX2 ! ! D28 D(10,5,6,7) -1.9771 estimate D2E/DX2 ! ! D29 D(1,6,7,8) 65.1065 estimate D2E/DX2 ! ! D30 D(1,6,7,9) -116.3022 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -114.602 estimate D2E/DX2 ! ! D32 D(5,6,7,9) 63.9894 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 1.394297 3 6 0 1.167716 0.000000 2.146774 4 6 0 2.396594 -0.045021 1.493367 5 6 0 2.440909 -0.067837 0.101795 6 6 0 1.251490 -0.023476 -0.614693 7 7 0 1.356571 0.005221 -2.073072 8 8 0 0.964360 1.027783 -2.640911 9 8 0 1.855245 -0.989142 -2.609918 10 1 0 3.381305 -0.111915 -0.437086 11 1 0 3.316537 -0.062322 2.066728 12 1 0 1.099267 0.027618 3.229025 13 7 0 -1.263394 -0.007042 2.130841 14 8 0 -1.972313 -1.009789 2.013404 15 8 0 -1.499691 0.983215 2.830310 16 35 0 -1.592594 0.029692 -0.992286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394297 0.000000 3 C 2.443809 1.389166 0.000000 4 C 2.824152 2.399063 1.392519 0.000000 5 C 2.443972 2.762824 2.409888 1.392465 0.000000 6 C 1.394498 2.367027 2.762837 2.399092 1.389258 7 N 2.477487 3.723300 4.224074 3.715328 2.431290 8 O 2.993450 4.274252 4.900982 4.504937 3.301971 9 O 3.351419 4.522617 4.906854 4.245158 2.923215 10 H 3.411275 3.847040 3.404238 2.168128 1.084750 11 H 3.908282 3.384592 2.151214 1.084130 2.151213 12 H 3.411122 2.139013 1.084764 2.168142 3.404215 13 N 2.477235 1.462433 2.431172 3.715282 4.224048 14 O 2.993909 2.300649 3.301098 4.504283 4.900822 15 O 3.350588 2.297372 2.923866 4.245671 4.906917 16 Br 1.876664 2.869323 4.180178 4.700816 4.180391 6 7 8 9 10 6 C 0.000000 7 N 1.462442 0.000000 8 O 2.300685 1.233655 0.000000 9 O 2.297380 1.235167 2.205136 0.000000 10 H 2.139037 2.605709 3.463723 2.796352 0.000000 11 H 3.384664 4.580827 5.374285 4.986520 2.505143 12 H 3.847070 5.308384 5.956062 5.974826 4.320595 13 N 3.723287 4.953509 5.366877 5.758925 5.308340 14 O 4.274648 5.367589 5.868424 6.002144 5.955864 15 O 4.522219 5.758287 6.000650 6.688936 5.974890 16 Br 2.869532 3.141062 3.201900 3.942378 5.006792 11 12 13 14 15 11 H 0.000000 12 H 2.505057 0.000000 13 N 4.580713 2.605643 0.000000 14 O 5.373311 3.462449 1.233637 0.000000 15 O 4.987209 2.797627 1.235193 2.205169 0.000000 16 Br 5.784946 5.006554 3.140644 3.202949 3.940822 16 16 Br 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 -0.000021 0.088110 -0.000087 2 6 0 -1.183280 0.825606 0.007713 3 6 0 -1.204482 2.214439 -0.014121 4 6 0 0.000490 2.912262 -0.000175 5 6 0 1.205244 2.214172 0.013862 6 6 0 1.183695 0.825253 -0.007968 7 7 0 2.476420 0.142564 -0.047159 8 8 0 2.734030 -0.506912 -1.063880 9 8 0 3.212113 0.297616 0.932816 10 1 0 2.160486 2.727778 0.033940 11 1 0 0.000579 3.996392 -0.000188 12 1 0 -2.159572 2.728362 -0.034151 13 7 0 -2.476193 0.143303 0.047051 14 8 0 -2.734754 -0.504326 1.064687 15 8 0 -3.211107 0.296964 -0.933761 16 35 0 -0.000434 -1.788554 0.000197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8528362 0.5724026 0.3751452 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 1120.7562712226 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= 2.91D-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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.84860094 A.U. after 17 cycles NFock= 17 Conv=0.80D-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 -- -485.41661 -63.40424 -57.22496 -57.22232 -57.22211 Alpha occ. eigenvalues -- -19.69405 -19.69403 -19.69374 -19.69373 -15.02853 Alpha occ. eigenvalues -- -15.02853 -10.66949 -10.65651 -10.65647 -10.61490 Alpha occ. eigenvalues -- -10.61486 -10.60766 -9.06853 -6.89239 -6.88239 Alpha occ. eigenvalues -- -6.88172 -2.92629 -2.92278 -2.92212 -2.91291 Alpha occ. eigenvalues -- -2.91289 -1.38167 -1.38146 -1.20149 -1.20147 Alpha occ. eigenvalues -- -1.05768 -0.97205 -0.95750 -0.90063 -0.83395 Alpha occ. eigenvalues -- -0.83190 -0.73854 -0.71794 -0.68122 -0.66781 Alpha occ. eigenvalues -- -0.63426 -0.63378 -0.63063 -0.62496 -0.61668 Alpha occ. eigenvalues -- -0.57287 -0.54126 -0.52408 -0.50948 -0.48386 Alpha occ. eigenvalues -- -0.43300 -0.43161 -0.41902 -0.41208 -0.41060 Alpha occ. eigenvalues -- -0.40685 -0.40587 -0.37688 -0.36482 -0.34483 Alpha virt. eigenvalues -- -0.07046 -0.06445 -0.03030 -0.02720 -0.00238 Alpha virt. eigenvalues -- 0.05394 0.08285 0.10343 0.12621 0.14330 Alpha virt. eigenvalues -- 0.17527 0.18253 0.18832 0.22118 0.22273 Alpha virt. eigenvalues -- 0.24693 0.25452 0.26016 0.28257 0.28338 Alpha virt. eigenvalues -- 0.28602 0.30094 0.30678 0.31879 0.32310 Alpha virt. eigenvalues -- 0.32978 0.33318 0.33607 0.35439 0.36030 Alpha virt. eigenvalues -- 0.36073 0.38100 0.38260 0.39345 0.40539 Alpha virt. eigenvalues -- 0.43499 0.43654 0.44548 0.45335 0.45698 Alpha virt. eigenvalues -- 0.47022 0.49323 0.49837 0.51325 0.53815 Alpha virt. eigenvalues -- 0.54069 0.55200 0.56380 0.56802 0.58454 Alpha virt. eigenvalues -- 0.59097 0.59702 0.61364 0.61594 0.62139 Alpha virt. eigenvalues -- 0.62145 0.63792 0.65361 0.65853 0.67495 Alpha virt. eigenvalues -- 0.69397 0.69673 0.71241 0.71755 0.72483 Alpha virt. eigenvalues -- 0.74932 0.75900 0.75974 0.76553 0.77511 Alpha virt. eigenvalues -- 0.78280 0.79874 0.81123 0.82396 0.82886 Alpha virt. eigenvalues -- 0.83022 0.83767 0.86930 0.87916 0.90467 Alpha virt. eigenvalues -- 0.90722 0.93315 0.94468 0.95333 0.95664 Alpha virt. eigenvalues -- 0.99255 1.01115 1.01505 1.06351 1.06740 Alpha virt. eigenvalues -- 1.08776 1.10802 1.15318 1.15335 1.16170 Alpha virt. eigenvalues -- 1.17445 1.21051 1.23370 1.23816 1.24495 Alpha virt. eigenvalues -- 1.27147 1.28556 1.30215 1.32504 1.34397 Alpha virt. eigenvalues -- 1.35951 1.39209 1.40332 1.41614 1.43047 Alpha virt. eigenvalues -- 1.43934 1.44697 1.45616 1.46405 1.49165 Alpha virt. eigenvalues -- 1.50453 1.51144 1.51281 1.52224 1.53970 Alpha virt. eigenvalues -- 1.56602 1.57238 1.57365 1.59261 1.61859 Alpha virt. eigenvalues -- 1.63220 1.64369 1.65295 1.66898 1.68015 Alpha virt. eigenvalues -- 1.71469 1.72650 1.73082 1.74035 1.76166 Alpha virt. eigenvalues -- 1.77225 1.77943 1.79620 1.85469 1.85800 Alpha virt. eigenvalues -- 1.85980 1.89668 1.90448 1.91228 1.92962 Alpha virt. eigenvalues -- 1.96316 1.97834 2.00854 2.01497 2.01866 Alpha virt. eigenvalues -- 2.02942 2.04973 2.10276 2.10922 2.15028 Alpha virt. eigenvalues -- 2.15760 2.16564 2.18000 2.20413 2.20449 Alpha virt. eigenvalues -- 2.22478 2.22764 2.24324 2.25198 2.27538 Alpha virt. eigenvalues -- 2.28669 2.31437 2.33931 2.38245 2.38622 Alpha virt. eigenvalues -- 2.40148 2.40161 2.40331 2.44909 2.45831 Alpha virt. eigenvalues -- 2.47120 2.47773 2.48902 2.50348 2.53337 Alpha virt. eigenvalues -- 2.59735 2.60824 2.61842 2.63187 2.64574 Alpha virt. eigenvalues -- 2.68328 2.68889 2.75086 2.75184 2.77465 Alpha virt. eigenvalues -- 2.78159 2.81278 2.81900 2.85614 2.85994 Alpha virt. eigenvalues -- 2.87638 2.88478 2.92966 2.94212 2.94975 Alpha virt. eigenvalues -- 2.96023 2.96930 2.97815 2.99156 3.00255 Alpha virt. eigenvalues -- 3.00931 3.03105 3.05284 3.05581 3.10261 Alpha virt. eigenvalues -- 3.10883 3.11492 3.12004 3.15055 3.15094 Alpha virt. eigenvalues -- 3.17531 3.18444 3.21442 3.23276 3.23652 Alpha virt. eigenvalues -- 3.25755 3.28794 3.30019 3.30465 3.31757 Alpha virt. eigenvalues -- 3.32198 3.32815 3.34939 3.38287 3.39150 Alpha virt. eigenvalues -- 3.43140 3.46765 3.47006 3.52005 3.57029 Alpha virt. eigenvalues -- 3.59553 3.59789 3.62095 3.64178 3.66172 Alpha virt. eigenvalues -- 3.67674 3.67880 3.69761 3.70717 3.72298 Alpha virt. eigenvalues -- 3.73972 3.75095 3.78693 3.79875 3.80575 Alpha virt. eigenvalues -- 3.81100 3.81739 3.85288 3.89399 3.92452 Alpha virt. eigenvalues -- 3.92714 3.93362 3.94881 3.97192 3.97908 Alpha virt. eigenvalues -- 4.00372 4.02736 4.04704 4.04924 4.06236 Alpha virt. eigenvalues -- 4.09335 4.09890 4.11667 4.13444 4.14008 Alpha virt. eigenvalues -- 4.15851 4.15868 4.17595 4.18134 4.18336 Alpha virt. eigenvalues -- 4.22133 4.23069 4.24937 4.26122 4.28122 Alpha virt. eigenvalues -- 4.34605 4.35082 4.36441 4.40933 4.44737 Alpha virt. eigenvalues -- 4.48219 4.50275 4.52041 4.52080 4.53932 Alpha virt. eigenvalues -- 4.55174 4.55583 4.57320 4.59344 4.62057 Alpha virt. eigenvalues -- 4.63111 4.67883 4.69432 4.71192 4.75592 Alpha virt. eigenvalues -- 4.76047 4.76107 4.80860 4.81826 4.87873 Alpha virt. eigenvalues -- 4.89526 4.90338 4.95519 4.98537 5.03494 Alpha virt. eigenvalues -- 5.06421 5.12761 5.13784 5.13978 5.13992 Alpha virt. eigenvalues -- 5.14283 5.15065 5.15536 5.16686 5.17473 Alpha virt. eigenvalues -- 5.21615 5.24851 5.26472 5.29764 5.30388 Alpha virt. eigenvalues -- 5.31173 5.33338 5.34793 5.38415 5.47062 Alpha virt. eigenvalues -- 5.53105 5.53677 5.55724 5.57147 5.61827 Alpha virt. eigenvalues -- 5.67640 5.75297 5.82086 5.88024 5.94516 Alpha virt. eigenvalues -- 5.95103 6.10423 6.20842 6.20989 6.28290 Alpha virt. eigenvalues -- 6.28313 6.30250 6.30918 6.31295 6.31375 Alpha virt. eigenvalues -- 6.34448 6.34814 6.42443 6.44395 6.48546 Alpha virt. eigenvalues -- 6.55752 6.56314 6.63357 6.63861 6.73462 Alpha virt. eigenvalues -- 6.74416 6.80611 6.80640 6.82699 6.82841 Alpha virt. eigenvalues -- 6.97148 6.98917 7.08554 7.08883 7.11017 Alpha virt. eigenvalues -- 7.12468 7.32479 7.33206 7.67545 9.35772 Alpha virt. eigenvalues -- 9.57134 11.80878 12.02193 12.13917 12.16431 Alpha virt. eigenvalues -- 12.60916 12.83498 13.49733 13.51041 15.21424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.161744 0.303703 -0.027221 -0.041279 -0.027251 0.303934 2 C 0.303703 5.409930 0.438075 -0.072253 -0.031691 -0.118880 3 C -0.027221 0.438075 4.941625 0.467075 -0.054981 -0.031670 4 C -0.041279 -0.072253 0.467075 4.977690 0.466989 -0.072337 5 C -0.027251 -0.031691 -0.054981 0.466989 4.941707 0.438073 6 C 0.303934 -0.118880 -0.031670 -0.072337 0.438073 5.410001 7 N -0.036450 0.003988 -0.000373 0.004787 -0.039728 0.215412 8 O 0.002533 0.002128 0.000093 -0.000697 -0.000340 -0.047566 9 O 0.009138 0.000584 0.000070 0.000968 0.010240 -0.073615 10 H 0.008116 -0.001530 0.006391 -0.034431 0.422940 -0.051964 11 H -0.002025 0.007624 -0.047178 0.433490 -0.047172 0.007623 12 H 0.008124 -0.051946 0.422947 -0.034449 0.006392 -0.001529 13 N -0.036529 0.215587 -0.039811 0.004785 -0.000375 0.003990 14 O 0.002567 -0.047595 -0.000342 -0.000699 0.000093 0.002128 15 O 0.009158 -0.073552 0.010200 0.000962 0.000070 0.000586 16 Br 0.386000 -0.089269 0.004606 -0.000376 0.004596 -0.089254 7 8 9 10 11 12 1 C -0.036450 0.002533 0.009138 0.008116 -0.002025 0.008124 2 C 0.003988 0.002128 0.000584 -0.001530 0.007624 -0.051946 3 C -0.000373 0.000093 0.000070 0.006391 -0.047178 0.422947 4 C 0.004787 -0.000697 0.000968 -0.034431 0.433490 -0.034449 5 C -0.039728 -0.000340 0.010240 0.422940 -0.047172 0.006392 6 C 0.215412 -0.047566 -0.073615 -0.051964 0.007623 -0.001529 7 N 5.688175 0.425983 0.434403 -0.003304 -0.000126 0.000007 8 O 0.425983 7.969675 -0.101376 0.000316 0.000008 -0.000002 9 O 0.434403 -0.101376 7.966058 0.004740 0.000012 -0.000001 10 H -0.003304 0.000316 0.004740 0.507069 -0.007330 -0.000098 11 H -0.000126 0.000008 0.000012 -0.007330 0.532068 -0.007331 12 H 0.000007 -0.000002 -0.000001 -0.000098 -0.007331 0.507108 13 N -0.000048 -0.000002 0.000001 0.000007 -0.000126 -0.003311 14 O -0.000002 0.000000 0.000000 -0.000002 0.000008 0.000318 15 O 0.000001 0.000000 0.000000 -0.000001 0.000012 0.004717 16 Br 0.003543 -0.008150 0.000184 -0.000151 0.000034 -0.000151 13 14 15 16 1 C -0.036529 0.002567 0.009158 0.386000 2 C 0.215587 -0.047595 -0.073552 -0.089269 3 C -0.039811 -0.000342 0.010200 0.004606 4 C 0.004785 -0.000699 0.000962 -0.000376 5 C -0.000375 0.000093 0.000070 0.004596 6 C 0.003990 0.002128 0.000586 -0.089254 7 N -0.000048 -0.000002 0.000001 0.003543 8 O -0.000002 0.000000 0.000000 -0.008150 9 O 0.000001 0.000000 0.000000 0.000184 10 H 0.000007 -0.000002 -0.000001 -0.000151 11 H -0.000126 0.000008 0.000012 0.000034 12 H -0.003311 0.000318 0.004717 -0.000151 13 N 5.688309 0.425974 0.434345 0.003557 14 O 0.425974 7.969619 -0.101382 -0.008127 15 O 0.434345 -0.101382 7.966071 0.000180 16 Br 0.003557 -0.008127 0.000180 34.747674 Mulliken charges: 1 1 C -0.024261 2 C 0.105097 3 C -0.089506 4 C -0.100228 5 C -0.089562 6 C 0.105069 7 N 0.303729 8 O -0.242603 9 O -0.251407 10 H 0.149232 11 H 0.130408 12 H 0.149204 13 N 0.303647 14 O -0.242558 15 O -0.251368 16 Br 0.045105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024261 2 C 0.105097 3 C 0.059699 4 C 0.030180 5 C 0.059671 6 C 0.105069 7 N 0.303729 8 O -0.242603 9 O -0.251407 13 N 0.303647 14 O -0.242558 15 O -0.251368 16 Br 0.045105 Electronic spatial extent (au): = 2739.8901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 4.3615 Z= -0.0002 Tot= 4.3615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.3810 YY= -68.3057 ZZ= -91.2039 XY= 0.0029 XZ= -1.2232 YZ= -0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0841 YY= 18.9912 ZZ= -3.9071 XY= 0.0029 XZ= -1.2232 YZ= -0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0243 YYY= -26.3631 ZZZ= 0.0066 XYY= -0.0199 XXY= 3.1114 XXZ= -0.0117 XZZ= 0.0116 YZZ= -24.0343 YYZ= 0.0048 XYZ= -7.9705 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2101.4294 YYYY= -969.7824 ZZZZ= -220.8451 XXXY= 0.0102 XXXZ= -34.4077 YYYX= 0.0243 YYYZ= -0.0155 ZZZX= 0.9943 ZZZY= -0.0010 XXYY= -462.2433 XXZZ= -386.4955 YYZZ= -246.6539 XXYZ= -0.0357 YYXZ= 0.9344 ZZXY= 0.0066 N-N= 1.120756271223D+03 E-N=-9.891463630171D+03 KE= 3.208027561440D+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 0.003428038 -0.000058979 0.001974222 2 6 0.007799883 -0.000088919 -0.003473945 3 6 0.000838670 0.000512485 -0.005695628 4 6 -0.003555911 0.000062492 -0.002166676 5 6 -0.004837118 -0.000426867 0.003161824 6 6 0.000262977 -0.000076652 0.008632983 7 7 0.002517482 0.001421228 -0.034766584 8 8 0.012897919 -0.034321059 0.016860128 9 8 -0.015315711 0.033275993 0.016120516 10 1 -0.002590565 -0.000046229 0.001219974 11 1 -0.002611740 0.000049545 -0.001631590 12 1 -0.000045901 0.000096234 -0.002871712 13 7 -0.030135911 -0.000871317 0.017609461 14 8 0.021694066 0.033694877 0.004665712 15 8 0.006853879 -0.033171591 -0.021389978 16 35 0.002799943 -0.000051241 0.001751293 ------------------------------------------------------------------- Cartesian Forces: Max 0.034766584 RMS 0.013831837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040325686 RMS 0.009763991 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 --- 0.00866 0.00866 0.00871 0.00871 0.01791 Eigenvalues --- 0.01826 0.02163 0.02173 0.02188 0.02202 Eigenvalues --- 0.02203 0.02214 0.02215 0.15999 0.16000 Eigenvalues --- 0.16000 0.19440 0.22079 0.23505 0.24898 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.35425 0.35427 0.35500 Eigenvalues --- 0.36660 0.36661 0.42713 0.42826 0.46683 Eigenvalues --- 0.46729 0.47047 0.47453 0.88956 0.88967 Eigenvalues --- 0.89580 0.89588 RFO step: Lambda=-8.44978931D-03 EMin= 8.65791029D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02780136 RMS(Int)= 0.00073171 Iteration 2 RMS(Cart)= 0.00079247 RMS(Int)= 0.00006515 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00006514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63484 -0.00691 0.00000 -0.01446 -0.01446 2.62038 R2 2.63522 -0.00705 0.00000 -0.01478 -0.01478 2.62044 R3 3.54638 -0.00330 0.00000 -0.01628 -0.01628 3.53010 R4 2.62514 -0.00750 0.00000 -0.01552 -0.01552 2.60963 R5 2.76360 0.00182 0.00000 0.00485 0.00485 2.76845 R6 2.63148 -0.00812 0.00000 -0.01711 -0.01711 2.61437 R7 2.04991 -0.00286 0.00000 -0.00788 -0.00788 2.04202 R8 2.63138 -0.00807 0.00000 -0.01701 -0.01701 2.61437 R9 2.04871 -0.00308 0.00000 -0.00847 -0.00847 2.04023 R10 2.62532 -0.00757 0.00000 -0.01569 -0.01569 2.60963 R11 2.04988 -0.00285 0.00000 -0.00786 -0.00786 2.04202 R12 2.76362 0.00179 0.00000 0.00479 0.00479 2.76840 R13 2.33127 -0.04033 0.00000 -0.04460 -0.04460 2.28667 R14 2.33413 -0.03996 0.00000 -0.04450 -0.04450 2.28963 R15 2.33124 -0.04032 0.00000 -0.04458 -0.04458 2.28666 R16 2.33418 -0.04000 0.00000 -0.04454 -0.04454 2.28963 A1 2.02728 -0.00052 0.00000 -0.00169 -0.00169 2.02559 A2 2.12792 0.00025 0.00000 0.00081 0.00081 2.12873 A3 2.12798 0.00027 0.00000 0.00088 0.00089 2.12886 A4 2.14323 -0.00010 0.00000 -0.00024 -0.00025 2.14298 A5 2.09861 0.00047 0.00000 0.00176 0.00176 2.10037 A6 2.04134 -0.00037 0.00000 -0.00150 -0.00150 2.03984 A7 2.08018 0.00056 0.00000 0.00217 0.00217 2.08235 A8 2.07988 -0.00052 0.00000 -0.00249 -0.00249 2.07740 A9 2.12310 -0.00004 0.00000 0.00031 0.00031 2.12341 A10 2.09156 -0.00046 0.00000 -0.00254 -0.00254 2.08902 A11 2.09577 0.00023 0.00000 0.00129 0.00129 2.09706 A12 2.09585 0.00023 0.00000 0.00125 0.00125 2.09710 A13 2.08017 0.00059 0.00000 0.00224 0.00224 2.08241 A14 2.12318 -0.00006 0.00000 0.00026 0.00026 2.12344 A15 2.07981 -0.00053 0.00000 -0.00250 -0.00250 2.07730 A16 2.14308 -0.00007 0.00000 -0.00018 -0.00018 2.14290 A17 2.09871 0.00047 0.00000 0.00176 0.00176 2.10046 A18 2.04138 -0.00039 0.00000 -0.00157 -0.00157 2.03982 A19 2.04029 0.00180 0.00000 0.00666 0.00643 2.04672 A20 2.03380 0.00081 0.00000 0.00286 0.00263 2.03643 A21 2.20880 -0.00263 0.00000 -0.01045 -0.01068 2.19812 A22 2.04027 0.00179 0.00000 0.00666 0.00644 2.04671 A23 2.03377 0.00082 0.00000 0.00290 0.00268 2.03646 A24 2.20884 -0.00263 0.00000 -0.01046 -0.01068 2.19816 D1 0.01876 0.00007 0.00000 0.00254 0.00253 0.02129 D2 -3.11726 -0.00001 0.00000 -0.00059 -0.00060 -3.11786 D3 -3.12295 0.00007 0.00000 0.00253 0.00252 -3.12043 D4 0.02422 -0.00001 0.00000 -0.00060 -0.00061 0.02361 D5 0.01888 0.00006 0.00000 0.00243 0.00242 0.02130 D6 -3.11732 -0.00002 0.00000 -0.00062 -0.00062 -3.11794 D7 -3.12260 0.00006 0.00000 0.00244 0.00243 -3.12017 D8 0.02439 -0.00001 0.00000 -0.00061 -0.00061 0.02377 D9 -0.03704 -0.00015 0.00000 -0.00502 -0.00502 -0.04206 D10 3.11243 -0.00014 0.00000 -0.00472 -0.00472 3.10771 D11 3.09915 -0.00007 0.00000 -0.00198 -0.00199 3.09716 D12 -0.03456 -0.00006 0.00000 -0.00168 -0.00169 -0.03625 D13 1.13812 -0.00043 0.00000 -0.02592 -0.02592 1.11219 D14 -2.02819 -0.00106 0.00000 -0.06282 -0.06282 -2.09101 D15 -1.99822 -0.00051 0.00000 -0.02887 -0.02887 -2.02709 D16 1.11866 -0.00114 0.00000 -0.06578 -0.06577 1.05289 D17 0.01772 0.00008 0.00000 0.00243 0.00243 0.02015 D18 -3.12381 0.00007 0.00000 0.00240 0.00240 -3.12141 D19 -3.13195 0.00006 0.00000 0.00211 0.00211 -3.12984 D20 0.00970 0.00006 0.00000 0.00208 0.00208 0.01178 D21 0.01787 0.00007 0.00000 0.00236 0.00236 0.02023 D22 -3.13183 0.00006 0.00000 0.00208 0.00208 -3.12975 D23 -3.12379 0.00007 0.00000 0.00239 0.00239 -3.12140 D24 0.00970 0.00006 0.00000 0.00211 0.00211 0.01181 D25 -0.03718 -0.00015 0.00000 -0.00493 -0.00493 -0.04211 D26 3.09919 -0.00007 0.00000 -0.00197 -0.00197 3.09722 D27 3.11232 -0.00014 0.00000 -0.00467 -0.00467 3.10765 D28 -0.03451 -0.00006 0.00000 -0.00171 -0.00171 -0.03622 D29 1.13632 -0.00042 0.00000 -0.02550 -0.02550 1.11082 D30 -2.02986 -0.00107 0.00000 -0.06345 -0.06344 -2.09330 D31 -2.00018 -0.00050 0.00000 -0.02837 -0.02838 -2.02856 D32 1.11682 -0.00115 0.00000 -0.06633 -0.06632 1.05050 Item Value Threshold Converged? Maximum Force 0.040326 0.000450 NO RMS Force 0.009764 0.000300 NO Maximum Displacement 0.094187 0.001800 NO RMS Displacement 0.027577 0.001200 NO Predicted change in Energy=-4.352123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000490 -0.000046 0.000290 2 6 0 0.001720 0.002306 1.386932 3 6 0 1.163379 0.005247 2.133642 4 6 0 2.384886 -0.044815 1.486040 5 6 0 2.426904 -0.072762 0.103495 6 6 0 1.245426 -0.025801 -0.609908 7 7 0 1.354438 -0.000568 -2.070603 8 8 0 0.948900 0.987237 -2.639827 9 8 0 1.905087 -0.945841 -2.591438 10 1 0 3.362607 -0.122823 -0.434680 11 1 0 3.301076 -0.062022 2.056947 12 1 0 1.093763 0.038982 3.211462 13 7 0 -1.261943 -0.001355 2.128123 14 8 0 -1.977283 -0.968805 1.999516 15 8 0 -1.462609 0.938523 2.865950 16 35 0 -1.584837 0.029528 -0.987366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386644 0.000000 3 C 2.429718 1.380954 0.000000 4 C 2.809769 2.385691 1.383465 0.000000 5 C 2.429697 2.744879 2.392505 1.383466 0.000000 6 C 1.386676 2.352650 2.744952 2.385734 1.380956 7 N 2.474222 3.712735 4.208588 3.703173 2.425304 8 O 2.973959 4.252296 4.878146 4.488871 3.291490 9 O 3.352472 4.511009 4.876584 4.203317 2.880489 10 H 3.392360 3.824851 3.383680 2.156662 1.080592 11 H 3.889414 3.367314 2.140130 1.079646 2.140156 12 H 3.392402 2.126690 1.080592 2.156641 3.383669 13 N 2.474148 1.464999 2.425337 3.703177 4.208540 14 O 2.974388 2.287962 3.290976 4.488422 4.877977 15 O 3.351653 2.282161 2.881509 4.204085 4.876697 16 Br 1.868048 2.855730 4.158602 4.677816 4.158667 6 7 8 9 10 6 C 0.000000 7 N 1.464975 0.000000 8 O 2.287956 1.210056 0.000000 9 O 2.282123 1.211620 2.157180 0.000000 10 H 2.126635 2.593055 3.452664 2.730078 0.000000 11 H 3.367361 4.563973 5.356618 4.933295 2.493129 12 H 3.824927 5.288641 5.929397 5.941529 4.297463 13 N 3.712723 4.947196 5.347755 5.761630 5.288589 14 O 4.252553 5.348244 5.823414 6.012502 5.929201 15 O 4.510540 5.760834 6.010935 6.683957 5.941661 16 Br 2.855858 3.132674 3.172957 3.962822 4.980550 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 N 4.563977 2.593183 0.000000 14 O 5.355990 3.451922 1.210046 0.000000 15 O 4.934397 2.731957 1.211621 2.157196 0.000000 16 Br 5.757462 4.980476 3.132329 3.173664 3.960967 16 16 Br 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 0.000026 0.083209 -0.000050 2 6 0 -1.176041 0.817793 0.005821 3 6 0 -1.195458 2.198390 -0.018830 4 6 0 0.000859 2.892977 -0.000135 5 6 0 1.196754 2.197664 0.018633 6 6 0 1.176579 0.817074 -0.005961 7 7 0 2.473315 0.136408 -0.042332 8 8 0 2.725150 -0.524573 -1.024126 9 8 0 3.222495 0.343155 0.887189 10 1 0 2.149081 2.707650 0.044411 11 1 0 0.001165 3.972623 -0.000164 12 1 0 -2.147460 2.708987 -0.044576 13 7 0 -2.473156 0.137807 0.042340 14 8 0 -2.725884 -0.521723 1.024867 15 8 0 -3.221313 0.342886 -0.888375 16 35 0 -0.000680 -1.784839 0.000199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8655093 0.5764421 0.3763270 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 1127.5038799003 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= 2.78D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000671 0.000051 Ang= -0.08 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) = -3214.85329082 A.U. after 15 cycles NFock= 15 Conv=0.57D-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 0.000522773 -0.000009914 0.000309350 2 6 0.001888659 0.000901987 -0.002834928 3 6 -0.000293550 0.000485530 0.000593086 4 6 0.000891998 -0.000016249 0.000558836 5 6 0.000400786 -0.000484189 -0.000543470 6 6 -0.001797132 -0.000930914 0.002956696 7 7 0.006314871 0.003360072 -0.011878691 8 8 -0.001024861 -0.004730648 0.003996540 9 8 -0.003005797 0.002361346 0.003675449 10 1 0.000071983 -0.000182850 -0.000144523 11 1 0.000062201 -0.000000880 0.000034817 12 1 -0.000097801 0.000182409 0.000131624 13 7 -0.008034267 -0.003234301 0.010739650 14 8 0.003286031 0.004658294 -0.002568314 15 8 0.001945468 -0.002381774 -0.004326040 16 35 -0.001131363 0.000022081 -0.000700083 ------------------------------------------------------------------- Cartesian Forces: Max 0.011878691 RMS 0.003377010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005412081 RMS 0.001715166 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= -4.69D-03 DEPred=-4.35D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2088D-01 Trust test= 1.08D+00 RLast= 1.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.00866 0.00896 0.01008 0.01791 Eigenvalues --- 0.01827 0.02163 0.02173 0.02188 0.02202 Eigenvalues --- 0.02203 0.02213 0.02214 0.15997 0.16000 Eigenvalues --- 0.16000 0.19549 0.22066 0.23504 0.24896 Eigenvalues --- 0.24915 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25475 0.35289 0.35426 0.35474 Eigenvalues --- 0.36046 0.36661 0.42664 0.42774 0.46686 Eigenvalues --- 0.47047 0.47174 0.48809 0.77509 0.88962 Eigenvalues --- 0.89280 0.89584 RFO step: Lambda=-3.38449794D-03 EMin= 8.04541811D-03 Quartic linear search produced a step of 0.08674. Iteration 1 RMS(Cart)= 0.06134454 RMS(Int)= 0.01047396 Iteration 2 RMS(Cart)= 0.01136742 RMS(Int)= 0.00492629 Iteration 3 RMS(Cart)= 0.00024778 RMS(Int)= 0.00492222 Iteration 4 RMS(Cart)= 0.00000361 RMS(Int)= 0.00492222 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00492222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62038 0.00145 -0.00125 -0.00115 -0.00241 2.61797 R2 2.62044 0.00144 -0.00128 -0.00127 -0.00256 2.61788 R3 3.53010 0.00133 -0.00141 0.00234 0.00093 3.53102 R4 2.60963 0.00062 -0.00135 -0.00351 -0.00485 2.60477 R5 2.76845 0.00437 0.00042 0.01434 0.01476 2.78320 R6 2.61437 0.00088 -0.00148 -0.00345 -0.00493 2.60943 R7 2.04202 0.00014 -0.00068 -0.00204 -0.00272 2.03930 R8 2.61437 0.00087 -0.00147 -0.00342 -0.00490 2.60947 R9 2.04023 0.00007 -0.00074 -0.00244 -0.00318 2.03706 R10 2.60963 0.00062 -0.00136 -0.00355 -0.00491 2.60472 R11 2.04202 0.00014 -0.00068 -0.00203 -0.00271 2.03931 R12 2.76840 0.00438 0.00042 0.01436 0.01478 2.78318 R13 2.28667 -0.00541 -0.00387 -0.02081 -0.02467 2.26200 R14 2.28963 -0.00478 -0.00386 -0.02004 -0.02390 2.26573 R15 2.28666 -0.00541 -0.00387 -0.02080 -0.02466 2.26199 R16 2.28963 -0.00479 -0.00386 -0.02008 -0.02394 2.26569 A1 2.02559 -0.00005 -0.00015 -0.00055 -0.00070 2.02489 A2 2.12873 0.00002 0.00007 0.00024 0.00031 2.12904 A3 2.12886 0.00003 0.00008 0.00032 0.00039 2.12926 A4 2.14298 -0.00017 -0.00002 -0.00074 -0.00077 2.14221 A5 2.10037 0.00112 0.00015 0.00529 0.00544 2.10581 A6 2.03984 -0.00095 -0.00013 -0.00455 -0.00468 2.03516 A7 2.08235 0.00023 0.00019 0.00161 0.00180 2.08415 A8 2.07740 -0.00021 -0.00022 -0.00185 -0.00207 2.07533 A9 2.12341 -0.00002 0.00003 0.00024 0.00027 2.12368 A10 2.08902 -0.00008 -0.00022 -0.00145 -0.00167 2.08735 A11 2.09706 0.00004 0.00011 0.00075 0.00086 2.09792 A12 2.09710 0.00004 0.00011 0.00070 0.00081 2.09791 A13 2.08241 0.00022 0.00019 0.00161 0.00180 2.08421 A14 2.12344 -0.00002 0.00002 0.00020 0.00023 2.12367 A15 2.07730 -0.00020 -0.00022 -0.00181 -0.00203 2.07528 A16 2.14290 -0.00016 -0.00002 -0.00070 -0.00072 2.14218 A17 2.10046 0.00112 0.00015 0.00533 0.00548 2.10594 A18 2.03982 -0.00096 -0.00014 -0.00463 -0.00476 2.03505 A19 2.04672 -0.00131 0.00056 0.00297 -0.01354 2.03318 A20 2.03643 -0.00143 0.00023 0.00129 -0.01556 2.02088 A21 2.19812 0.00296 -0.00093 0.01599 -0.00273 2.19538 A22 2.04671 -0.00132 0.00056 0.00267 -0.01295 2.03376 A23 2.03646 -0.00144 0.00023 0.00099 -0.01496 2.02150 A24 2.19816 0.00297 -0.00093 0.01575 -0.00202 2.19614 D1 0.02129 0.00004 0.00022 0.00211 0.00232 0.02361 D2 -3.11786 0.00009 -0.00005 0.00425 0.00420 -3.11366 D3 -3.12043 0.00004 0.00022 0.00219 0.00241 -3.11802 D4 0.02361 0.00010 -0.00005 0.00433 0.00428 0.02789 D5 0.02130 0.00004 0.00021 0.00210 0.00231 0.02361 D6 -3.11794 0.00010 -0.00005 0.00441 0.00436 -3.11358 D7 -3.12017 0.00004 0.00021 0.00202 0.00223 -3.11794 D8 0.02377 0.00010 -0.00005 0.00433 0.00428 0.02806 D9 -0.04206 -0.00008 -0.00044 -0.00423 -0.00467 -0.04673 D10 3.10771 -0.00009 -0.00041 -0.00464 -0.00505 3.10266 D11 3.09716 -0.00014 -0.00017 -0.00629 -0.00646 3.09071 D12 -0.03625 -0.00014 -0.00015 -0.00670 -0.00684 -0.04309 D13 1.11219 -0.00252 -0.00225 -0.22253 -0.22269 0.88950 D14 -2.09101 0.00113 -0.00545 0.09863 0.09109 -1.99992 D15 -2.02709 -0.00247 -0.00250 -0.22052 -0.22094 -2.24803 D16 1.05289 0.00118 -0.00570 0.10064 0.09285 1.14574 D17 0.02015 0.00005 0.00021 0.00207 0.00228 0.02243 D18 -3.12141 0.00005 0.00021 0.00204 0.00225 -3.11916 D19 -3.12984 0.00005 0.00018 0.00248 0.00266 -3.12718 D20 0.01178 0.00005 0.00018 0.00245 0.00263 0.01441 D21 0.02023 0.00005 0.00020 0.00202 0.00223 0.02246 D22 -3.12975 0.00005 0.00018 0.00244 0.00262 -3.12713 D23 -3.12140 0.00005 0.00021 0.00205 0.00226 -3.11914 D24 0.01181 0.00005 0.00018 0.00246 0.00265 0.01446 D25 -0.04211 -0.00008 -0.00043 -0.00420 -0.00463 -0.04674 D26 3.09722 -0.00014 -0.00017 -0.00643 -0.00660 3.09062 D27 3.10765 -0.00009 -0.00041 -0.00462 -0.00502 3.10263 D28 -0.03622 -0.00014 -0.00015 -0.00684 -0.00699 -0.04320 D29 1.11082 -0.00258 -0.00221 -0.22726 -0.22720 0.88362 D30 -2.09330 0.00118 -0.00550 0.10286 0.09509 -1.99821 D31 -2.02856 -0.00252 -0.00246 -0.22508 -0.22527 -2.25383 D32 1.05050 0.00124 -0.00575 0.10504 0.09702 1.14752 Item Value Threshold Converged? Maximum Force 0.005412 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.326255 0.001800 NO RMS Displacement 0.068664 0.001200 NO Predicted change in Energy=-2.086080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026024 -0.000126 0.015595 2 6 0 0.027155 -0.012451 1.400909 3 6 0 1.187114 -0.007239 2.145501 4 6 0 2.407332 -0.045226 1.500226 5 6 0 2.448764 -0.060899 0.120062 6 6 0 1.270350 -0.011393 -0.593213 7 7 0 1.389075 0.035542 -2.060464 8 8 0 0.776254 0.899230 -2.618405 9 8 0 1.851773 -0.942078 -2.577865 10 1 0 3.383002 -0.103740 -0.418401 11 1 0 3.321983 -0.062544 2.070419 12 1 0 1.115885 0.019219 3.221975 13 7 0 -1.239099 -0.037550 2.152664 14 8 0 -2.030957 -0.878274 1.838117 15 8 0 -1.473138 0.934674 2.814094 16 35 0 -1.559512 0.029838 -0.972641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385369 0.000000 3 C 2.425836 1.378387 0.000000 4 C 2.806561 2.382473 1.380853 0.000000 5 C 2.425752 2.739910 2.386848 1.380874 0.000000 6 C 1.385323 2.349905 2.739982 2.382511 1.378358 7 N 2.483788 3.719978 4.211029 3.704306 2.426301 8 O 2.882645 4.188937 4.866754 4.529407 3.349379 9 O 3.308575 4.474827 4.860647 4.212340 2.900290 10 H 3.386501 3.818367 3.377104 2.153250 1.079156 11 H 3.884526 3.362536 2.136905 1.077964 2.136915 12 H 3.386597 2.121938 1.079152 2.153232 3.377107 13 N 2.483747 1.472809 2.426413 3.704348 4.210979 14 O 2.885117 2.275220 3.348009 4.528415 4.867002 15 O 3.309521 2.268263 2.900199 4.212422 4.861099 16 Br 1.868538 2.855352 4.155495 4.675099 4.155539 6 7 8 9 10 6 C 0.000000 7 N 1.472795 0.000000 8 O 2.274812 1.196998 0.000000 9 O 2.267834 1.198971 2.132791 0.000000 10 H 2.121883 2.586797 3.555433 2.776825 0.000000 11 H 3.362551 4.561792 5.421329 4.953952 2.489908 12 H 3.818436 5.289524 5.916064 5.924843 4.290370 13 N 3.719927 4.966195 5.263298 5.722724 5.289477 14 O 4.190641 5.265986 5.558825 5.880523 5.916310 15 O 4.475657 5.723812 5.879886 6.606849 5.925320 16 Br 2.855483 3.142858 2.986667 3.893357 4.975285 11 12 13 14 15 11 H 0.000000 12 H 2.489907 0.000000 13 N 4.561892 2.587005 0.000000 14 O 5.419718 3.552910 1.196995 0.000000 15 O 4.953855 2.776232 1.198951 2.133184 0.000000 16 Br 5.753063 4.975205 3.142409 2.991202 3.894297 16 16 Br 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 0.000247 0.114144 -0.000322 2 6 0 -1.174800 0.847352 0.029959 3 6 0 -1.194552 2.225334 0.003042 4 6 0 -0.001571 2.920705 -0.000373 5 6 0 1.192286 2.226797 -0.003752 6 6 0 1.174324 0.848818 -0.030624 7 7 0 2.481333 0.173490 -0.099804 8 8 0 2.609525 -0.655430 -0.953773 9 8 0 3.189590 0.308569 0.858140 10 1 0 2.143725 2.735945 0.006806 11 1 0 -0.002229 3.998669 -0.000399 12 1 0 -2.146620 2.733295 -0.007496 13 7 0 -2.480878 0.170188 0.099060 14 8 0 -2.610674 -0.654636 0.956740 15 8 0 -3.190533 0.305397 -0.857806 16 35 0 0.001231 -1.754393 -0.000219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8700509 0.5977363 0.3827840 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 1137.2740691987 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= 2.82D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000002 -0.003162 -0.000358 Ang= -0.36 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.84287161 A.U. after 17 cycles NFock= 17 Conv=0.60D-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 -0.005523367 0.000114622 -0.003424019 2 6 0.007682465 -0.007725601 0.010434816 3 6 0.000602024 0.000527081 0.000615167 4 6 0.003273503 -0.000079641 0.002010241 5 6 0.000812938 -0.000548309 0.000346442 6 6 0.013322857 0.007538720 0.002489641 7 7 -0.041561802 -0.019643822 0.009572816 8 8 0.006930013 0.022810387 -0.008344968 9 8 0.023970489 -0.008986273 -0.007204256 10 1 0.001160584 0.000017485 -0.000539039 11 1 0.001144749 -0.000021624 0.000717606 12 1 0.000023371 -0.000030076 0.001281705 13 7 -0.008835275 0.019958923 -0.040264018 14 8 -0.005025797 -0.022431000 0.009208949 15 8 0.004220439 0.008480992 0.024379444 16 35 -0.002197191 0.000018138 -0.001280525 ------------------------------------------------------------------- Cartesian Forces: Max 0.041561802 RMS 0.012486529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019707318 RMS 0.007706930 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.04D-02 DEPred=-2.09D-03 R=-4.99D+00 Trust test=-4.99D+00 RLast= 4.90D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86973. Iteration 1 RMS(Cart)= 0.05892218 RMS(Int)= 0.00632637 Iteration 2 RMS(Cart)= 0.00633816 RMS(Int)= 0.00054969 Iteration 3 RMS(Cart)= 0.00003448 RMS(Int)= 0.00054898 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00054898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61797 0.00614 0.00210 0.00000 0.00210 2.62006 R2 2.61788 0.00627 0.00222 0.00000 0.00222 2.62011 R3 3.53102 0.00254 -0.00081 0.00000 -0.00081 3.53022 R4 2.60477 0.00413 0.00422 0.00000 0.00422 2.60899 R5 2.78320 0.00478 -0.01284 0.00000 -0.01284 2.77037 R6 2.60943 0.00222 0.00429 0.00000 0.00429 2.61373 R7 2.03930 0.00128 0.00237 0.00000 0.00237 2.04167 R8 2.60947 0.00221 0.00426 0.00000 0.00426 2.61373 R9 2.03706 0.00135 0.00276 0.00000 0.00276 2.03982 R10 2.60472 0.00419 0.00427 0.00000 0.00427 2.60899 R11 2.03931 0.00127 0.00236 0.00000 0.00236 2.04167 R12 2.78318 0.00491 -0.01285 0.00000 -0.01285 2.77033 R13 2.26200 0.01678 0.02146 0.00000 0.02146 2.28346 R14 2.26573 0.01971 0.02079 0.00000 0.02079 2.28652 R15 2.26199 0.01664 0.02145 0.00000 0.02145 2.28344 R16 2.26569 0.01952 0.02082 0.00000 0.02082 2.28651 A1 2.02489 -0.00296 0.00061 0.00000 0.00061 2.02550 A2 2.12904 0.00135 -0.00027 0.00000 -0.00027 2.12877 A3 2.12926 0.00162 -0.00034 0.00000 -0.00034 2.12891 A4 2.14221 0.00066 0.00067 0.00000 0.00067 2.14288 A5 2.10581 0.00127 -0.00473 0.00000 -0.00473 2.10108 A6 2.03516 -0.00193 0.00407 0.00000 0.00407 2.03923 A7 2.08415 0.00152 -0.00156 0.00000 -0.00156 2.08259 A8 2.07533 -0.00065 0.00180 0.00000 0.00180 2.07713 A9 2.12368 -0.00087 -0.00024 0.00000 -0.00024 2.12344 A10 2.08735 -0.00137 0.00145 0.00000 0.00145 2.08880 A11 2.09792 0.00068 -0.00075 0.00000 -0.00075 2.09717 A12 2.09791 0.00069 -0.00070 0.00000 -0.00070 2.09721 A13 2.08421 0.00155 -0.00157 0.00000 -0.00157 2.08265 A14 2.12367 -0.00089 -0.00020 0.00000 -0.00020 2.12347 A15 2.07528 -0.00066 0.00176 0.00000 0.00176 2.07704 A16 2.14218 0.00057 0.00063 0.00000 0.00063 2.14281 A17 2.10594 0.00137 -0.00476 0.00000 -0.00476 2.10117 A18 2.03505 -0.00194 0.00414 0.00000 0.00414 2.03920 A19 2.03318 0.00660 0.01177 0.00000 0.01373 2.04691 A20 2.02088 0.00185 0.01353 0.00000 0.01548 2.03636 A21 2.19538 0.00130 0.00238 0.00000 0.00433 2.19971 A22 2.03376 0.00625 0.01126 0.00000 0.01311 2.04687 A23 2.02150 0.00164 0.01301 0.00000 0.01486 2.03636 A24 2.19614 0.00130 0.00175 0.00000 0.00360 2.19975 D1 0.02361 0.00013 -0.00202 0.00000 -0.00202 0.02159 D2 -3.11366 -0.00038 -0.00365 0.00000 -0.00365 -3.11731 D3 -3.11802 0.00011 -0.00209 0.00000 -0.00209 -3.12012 D4 0.02789 -0.00040 -0.00372 0.00000 -0.00372 0.02417 D5 0.02361 0.00013 -0.00201 0.00000 -0.00201 0.02160 D6 -3.11358 -0.00040 -0.00379 0.00000 -0.00380 -3.11738 D7 -3.11794 0.00015 -0.00194 0.00000 -0.00194 -3.11988 D8 0.02806 -0.00038 -0.00372 0.00000 -0.00373 0.02433 D9 -0.04673 -0.00033 0.00406 0.00000 0.00406 -0.04267 D10 3.10266 -0.00020 0.00439 0.00000 0.00439 3.10705 D11 3.09071 0.00016 0.00562 0.00000 0.00562 3.09632 D12 -0.04309 0.00030 0.00595 0.00000 0.00595 -0.03714 D13 0.88950 0.01847 0.19368 0.00000 0.19370 1.08320 D14 -1.99992 -0.01735 -0.07922 0.00000 -0.07924 -2.07916 D15 -2.24803 0.01799 0.19215 0.00000 0.19217 -2.05586 D16 1.14574 -0.01783 -0.08075 0.00000 -0.08077 1.06497 D17 0.02243 0.00016 -0.00198 0.00000 -0.00198 0.02045 D18 -3.11916 0.00016 -0.00196 0.00000 -0.00196 -3.12112 D19 -3.12718 0.00002 -0.00231 0.00000 -0.00231 -3.12950 D20 0.01441 0.00002 -0.00229 0.00000 -0.00229 0.01212 D21 0.02246 0.00015 -0.00194 0.00000 -0.00194 0.02052 D22 -3.12713 0.00002 -0.00228 0.00000 -0.00228 -3.12941 D23 -3.11914 0.00015 -0.00196 0.00000 -0.00196 -3.12110 D24 0.01446 0.00002 -0.00230 0.00000 -0.00230 0.01216 D25 -0.04674 -0.00033 0.00403 0.00000 0.00403 -0.04271 D26 3.09062 0.00019 0.00574 0.00000 0.00574 3.09636 D27 3.10263 -0.00020 0.00437 0.00000 0.00437 3.10699 D28 -0.04320 0.00032 0.00608 0.00000 0.00608 -0.03713 D29 0.88362 0.01901 0.19760 0.00000 0.19762 1.08124 D30 -1.99821 -0.01780 -0.08270 0.00000 -0.08272 -2.08093 D31 -2.25383 0.01851 0.19592 0.00000 0.19594 -2.05789 D32 1.14752 -0.01830 -0.08438 0.00000 -0.08440 1.06312 Item Value Threshold Converged? Maximum Force 0.019707 0.000450 NO RMS Force 0.007707 0.000300 NO Maximum Displacement 0.282554 0.001800 NO RMS Displacement 0.059786 0.001200 NO Predicted change in Energy=-6.787552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004126 -0.000070 0.002487 2 6 0 0.005341 0.000623 1.388964 3 6 0 1.166782 0.003869 2.135392 4 6 0 2.388118 -0.044871 1.488094 5 6 0 2.430058 -0.071475 0.105857 6 6 0 1.248984 -0.024185 -0.607538 7 7 0 1.359264 0.003577 -2.069114 8 8 0 0.925775 0.977043 -2.638826 9 8 0 1.898258 -0.945548 -2.591301 10 1 0 3.365565 -0.120797 -0.432351 11 1 0 3.304107 -0.062088 2.058909 12 1 0 1.096961 0.036861 3.213034 13 7 0 -1.258674 -0.005537 2.131548 14 8 0 -1.986110 -0.958202 1.978686 15 8 0 -1.465323 0.938238 2.859981 16 35 0 -1.581227 0.029548 -0.985247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386478 0.000000 3 C 2.429212 1.380620 0.000000 4 C 2.809351 2.385272 1.383124 0.000000 5 C 2.429183 2.744232 2.391768 1.383128 0.000000 6 C 1.386500 2.352293 2.744305 2.385315 1.380618 7 N 2.475468 3.713680 4.208910 3.703324 2.425434 8 O 2.963228 4.245431 4.878352 4.496023 3.300840 9 O 3.348044 4.507869 4.876277 4.206262 2.884697 10 H 3.391597 3.824008 3.382823 2.156217 1.080405 11 H 3.888778 3.366692 2.139710 1.079427 2.139734 12 H 3.391646 2.126071 1.080405 2.156197 3.382814 13 N 2.475398 1.466017 2.425478 3.703333 4.208862 14 O 2.963852 2.287574 3.300131 4.495412 4.878147 15 O 3.347383 2.281637 2.885490 4.206850 4.876342 16 Br 1.868112 2.855681 4.158198 4.677463 4.158260 6 7 8 9 10 6 C 0.000000 7 N 1.465993 0.000000 8 O 2.287587 1.208355 0.000000 9 O 2.281619 1.209973 2.155073 0.000000 10 H 2.126015 2.592240 3.467905 2.737567 0.000000 11 H 3.366735 4.563693 5.367027 4.937749 2.492709 12 H 3.824082 5.288761 5.929377 5.941170 4.296539 13 N 3.713662 4.949671 5.337954 5.758051 5.288710 14 O 4.245795 5.338655 5.791862 5.997772 5.929146 15 O 4.507483 5.757417 5.996310 6.676736 5.941253 16 Br 2.855809 3.133996 3.149148 3.954370 4.979865 11 12 13 14 15 11 H 0.000000 12 H 2.492647 0.000000 13 N 4.563710 2.592378 0.000000 14 O 5.366177 3.466856 1.208346 0.000000 15 O 4.938606 2.739055 1.209971 2.155083 0.000000 16 Br 5.756889 4.979790 3.133637 3.150315 3.952838 16 16 Br 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 0.000046 0.087633 -0.000081 2 6 0 -1.175930 0.822020 0.008697 3 6 0 -1.195400 2.202277 -0.016258 4 6 0 0.000491 2.896984 -0.000174 5 6 0 1.196150 2.201873 0.015984 6 6 0 1.176297 0.821622 -0.008903 7 7 0 2.474437 0.141663 -0.049218 8 8 0 2.711184 -0.543055 -1.016293 9 8 0 3.219648 0.337961 0.883606 10 1 0 2.148362 2.711764 0.039998 11 1 0 0.000654 3.976411 -0.000207 12 1 0 -2.147427 2.712515 -0.040245 13 7 0 -2.474257 0.142376 0.049137 14 8 0 -2.711938 -0.540493 1.017278 15 8 0 -3.218694 0.337252 -0.884601 16 35 0 -0.000410 -1.780478 0.000157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8661071 0.5787965 0.3770504 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 1128.5887141474 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= 2.78D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000426 -0.000052 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000003 0.002736 0.000306 Ang= 0.32 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) = -3214.85351544 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.000256390 0.000006665 -0.000171094 2 6 0.002379199 -0.000076940 -0.000961788 3 6 -0.000191966 0.000501794 0.000599984 4 6 0.001219437 -0.000024408 0.000758824 5 6 0.000451190 -0.000503646 -0.000445189 6 6 0.000183515 0.000028151 0.002576740 7 7 -0.000440995 0.000548152 -0.009850475 8 8 0.000602302 -0.001824362 0.003016777 9 8 0.000314043 0.001474286 0.002805712 10 1 0.000218740 -0.000163913 -0.000196332 11 1 0.000201353 -0.000003546 0.000122645 12 1 -0.000079817 0.000161589 0.000285909 13 7 -0.009024954 -0.000372082 0.003960820 14 8 0.003011240 0.001756894 -0.000772434 15 8 0.002614509 -0.001530521 -0.000992935 16 35 -0.001201405 0.000021888 -0.000737164 ------------------------------------------------------------------- Cartesian Forces: Max 0.009850475 RMS 0.002325819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004054764 RMS 0.001237677 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 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00791 0.00866 0.00869 0.01791 0.01825 Eigenvalues --- 0.02163 0.02173 0.02188 0.02202 0.02203 Eigenvalues --- 0.02210 0.02214 0.11579 0.15997 0.16000 Eigenvalues --- 0.16000 0.19433 0.22076 0.23503 0.23804 Eigenvalues --- 0.24929 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25078 0.25150 0.34675 0.35426 0.35455 Eigenvalues --- 0.35547 0.36661 0.42684 0.42772 0.46686 Eigenvalues --- 0.47045 0.47053 0.48109 0.81004 0.88962 Eigenvalues --- 0.89326 0.89584 RFO step: Lambda=-8.05311828D-04 EMin= 7.91233449D-03 Quartic linear search produced a step of 0.00385. Iteration 1 RMS(Cart)= 0.03822161 RMS(Int)= 0.00140982 Iteration 2 RMS(Cart)= 0.00146217 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62006 0.00189 0.00000 0.00440 0.00440 2.62446 R2 2.62011 0.00189 0.00000 0.00439 0.00439 2.62450 R3 3.53022 0.00141 0.00000 0.00866 0.00866 3.53888 R4 2.60899 0.00108 0.00000 0.00194 0.00194 2.61093 R5 2.77037 0.00404 0.00001 0.01494 0.01495 2.78532 R6 2.61373 0.00111 0.00000 0.00208 0.00208 2.61580 R7 2.04167 0.00030 0.00000 0.00060 0.00059 2.04226 R8 2.61373 0.00110 0.00000 0.00208 0.00207 2.61581 R9 2.03982 0.00024 0.00000 0.00033 0.00033 2.04015 R10 2.60899 0.00109 0.00000 0.00196 0.00196 2.61095 R11 2.04167 0.00029 0.00000 0.00059 0.00059 2.04226 R12 2.77033 0.00405 0.00001 0.01498 0.01499 2.78532 R13 2.28346 -0.00312 -0.00001 -0.00767 -0.00768 2.27578 R14 2.28652 -0.00221 -0.00001 -0.00646 -0.00647 2.28004 R15 2.28344 -0.00311 -0.00001 -0.00766 -0.00767 2.27577 R16 2.28651 -0.00222 -0.00001 -0.00648 -0.00649 2.28002 A1 2.02550 -0.00036 0.00000 -0.00125 -0.00126 2.02424 A2 2.12877 0.00016 0.00000 0.00055 0.00056 2.12933 A3 2.12891 0.00020 0.00000 0.00070 0.00070 2.12962 A4 2.14288 -0.00004 0.00000 -0.00032 -0.00032 2.14256 A5 2.10108 0.00090 0.00000 0.00496 0.00497 2.10604 A6 2.03923 -0.00086 0.00000 -0.00465 -0.00465 2.03458 A7 2.08259 0.00035 0.00000 0.00171 0.00171 2.08430 A8 2.07713 -0.00024 0.00000 -0.00150 -0.00150 2.07562 A9 2.12344 -0.00011 0.00000 -0.00021 -0.00020 2.12324 A10 2.08880 -0.00025 0.00000 -0.00180 -0.00181 2.08700 A11 2.09717 0.00013 0.00000 0.00092 0.00092 2.09810 A12 2.09721 0.00013 0.00000 0.00088 0.00088 2.09809 A13 2.08265 0.00035 0.00000 0.00170 0.00170 2.08434 A14 2.12347 -0.00011 0.00000 -0.00024 -0.00024 2.12323 A15 2.07704 -0.00023 0.00000 -0.00146 -0.00146 2.07558 A16 2.14281 -0.00005 0.00000 -0.00031 -0.00031 2.14250 A17 2.10117 0.00091 0.00000 0.00501 0.00501 2.10619 A18 2.03920 -0.00086 0.00000 -0.00470 -0.00470 2.03450 A19 2.04691 -0.00118 0.00000 -0.00632 -0.00634 2.04057 A20 2.03636 -0.00167 0.00000 -0.00848 -0.00850 2.02786 A21 2.19971 0.00283 0.00001 0.01456 0.01454 2.21425 A22 2.04687 -0.00118 0.00000 -0.00633 -0.00636 2.04051 A23 2.03636 -0.00167 0.00000 -0.00848 -0.00851 2.02785 A24 2.19975 0.00283 0.00001 0.01457 0.01455 2.21430 D1 0.02159 0.00004 0.00000 0.00252 0.00252 0.02411 D2 -3.11731 0.00003 0.00000 0.00266 0.00266 -3.11465 D3 -3.12012 0.00004 0.00000 0.00255 0.00255 -3.11757 D4 0.02417 0.00003 0.00000 0.00269 0.00269 0.02686 D5 0.02160 0.00004 0.00000 0.00251 0.00251 0.02411 D6 -3.11738 0.00003 0.00000 0.00277 0.00277 -3.11461 D7 -3.11988 0.00004 0.00000 0.00249 0.00249 -3.11739 D8 0.02433 0.00003 0.00000 0.00274 0.00274 0.02707 D9 -0.04267 -0.00010 0.00000 -0.00506 -0.00506 -0.04773 D10 3.10705 -0.00010 0.00000 -0.00554 -0.00555 3.10151 D11 3.09632 -0.00008 0.00000 -0.00518 -0.00519 3.09114 D12 -0.03714 -0.00009 0.00000 -0.00566 -0.00567 -0.04281 D13 1.08320 -0.00002 -0.00011 -0.07362 -0.07373 1.00947 D14 -2.07916 -0.00119 0.00005 -0.08548 -0.08543 -2.16459 D15 -2.05586 -0.00004 -0.00011 -0.07349 -0.07360 -2.12946 D16 1.06497 -0.00120 0.00005 -0.08535 -0.08531 0.97966 D17 0.02045 0.00005 0.00000 0.00246 0.00247 0.02291 D18 -3.12112 0.00005 0.00000 0.00244 0.00244 -3.11868 D19 -3.12950 0.00005 0.00000 0.00295 0.00296 -3.12654 D20 0.01212 0.00005 0.00000 0.00293 0.00293 0.01505 D21 0.02052 0.00005 0.00000 0.00241 0.00241 0.02293 D22 -3.12941 0.00005 0.00000 0.00291 0.00291 -3.12650 D23 -3.12110 0.00005 0.00000 0.00243 0.00244 -3.11867 D24 0.01216 0.00005 0.00000 0.00294 0.00294 0.01510 D25 -0.04271 -0.00010 0.00000 -0.00503 -0.00503 -0.04774 D26 3.09636 -0.00008 0.00000 -0.00526 -0.00526 3.09110 D27 3.10699 -0.00010 0.00000 -0.00552 -0.00552 3.10147 D28 -0.03713 -0.00009 0.00000 -0.00575 -0.00575 -0.04288 D29 1.08124 -0.00001 -0.00011 -0.07394 -0.07405 1.00719 D30 -2.08093 -0.00120 0.00005 -0.08545 -0.08540 -2.16633 D31 -2.05789 -0.00002 -0.00011 -0.07370 -0.07382 -2.13170 D32 1.06312 -0.00121 0.00005 -0.08521 -0.08517 0.97796 Item Value Threshold Converged? Maximum Force 0.004055 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.161844 0.001800 NO RMS Displacement 0.038210 0.001200 NO Predicted change in Energy=-4.240213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001304 0.000006 -0.000911 2 6 0 0.000859 0.004786 1.387884 3 6 0 1.163908 0.011025 2.133689 4 6 0 2.386580 -0.044863 1.487140 5 6 0 2.427091 -0.078542 0.103918 6 6 0 1.245946 -0.028252 -0.611157 7 7 0 1.365196 -0.001645 -2.080009 8 8 0 0.867584 0.934971 -2.650487 9 8 0 1.983902 -0.908540 -2.580508 10 1 0 3.362176 -0.136218 -0.434823 11 1 0 3.302723 -0.062074 2.058038 12 1 0 1.093590 0.052415 3.211324 13 7 0 -1.265735 -0.000216 2.141660 14 8 0 -2.021029 -0.914558 1.932334 15 8 0 -1.418874 0.898960 2.931445 16 35 0 -1.590611 0.029731 -0.990962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388805 0.000000 3 C 2.431945 1.381646 0.000000 4 C 2.813947 2.388300 1.384224 0.000000 5 C 2.431926 2.746291 2.392410 1.384225 0.000000 6 C 1.388823 2.355312 2.746352 2.388341 1.381653 7 N 2.487966 3.726626 4.218522 3.710748 2.429624 8 O 2.940983 4.233781 4.881580 4.515239 3.323556 9 O 3.379471 4.529322 4.872540 4.177781 2.844549 10 H 3.394088 3.826303 3.383980 2.157331 1.080718 11 H 3.893548 3.369849 2.141401 1.079602 2.141398 12 H 3.394111 2.126326 1.080719 2.157335 3.383984 13 N 2.487850 1.473928 2.429682 3.710767 4.218471 14 O 2.941624 2.286843 3.322811 4.514597 4.881373 15 O 3.378806 2.279861 2.845277 4.178312 4.872563 16 Br 1.872693 2.862220 4.165473 4.686640 4.165623 6 7 8 9 10 6 C 0.000000 7 N 1.473925 0.000000 8 O 2.286881 1.204290 0.000000 9 O 2.279876 1.206547 2.156293 0.000000 10 H 2.126307 2.590884 3.504227 2.664598 0.000000 11 H 3.369878 4.569584 5.393905 4.896111 2.494672 12 H 3.826366 5.298575 5.932184 5.938131 4.298425 13 N 3.726570 4.974363 5.328255 5.803798 5.298521 14 O 4.234148 5.329055 5.724255 6.033677 5.931960 15 O 4.528908 5.803172 6.032176 6.725144 5.938164 16 Br 2.862458 3.150206 3.101001 4.022953 4.986675 11 12 13 14 15 11 H 0.000000 12 H 2.494684 0.000000 13 N 4.569642 2.591016 0.000000 14 O 5.393039 3.503099 1.204288 0.000000 15 O 4.896928 2.665979 1.206536 2.156308 0.000000 16 Br 5.766242 4.986447 3.149565 3.102031 4.021234 16 16 Br 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 0.000088 0.082730 -0.000051 2 6 0 -1.177366 0.819153 0.007867 3 6 0 -1.195503 2.200398 -0.020055 4 6 0 0.000688 2.896677 -0.000117 5 6 0 1.196574 2.199871 0.019858 6 6 0 1.177893 0.818625 -0.008004 7 7 0 2.486817 0.142367 -0.051012 8 8 0 2.688389 -0.596577 -0.980337 9 8 0 3.257451 0.417041 0.835799 10 1 0 2.149282 2.709198 0.049628 11 1 0 0.000930 3.976278 -0.000146 12 1 0 -2.147992 2.710137 -0.049812 13 7 0 -2.486503 0.143302 0.050861 14 8 0 -2.689184 -0.593682 0.981497 15 8 0 -3.256328 0.416804 -0.836999 16 35 0 -0.000608 -1.789963 0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8642857 0.5782737 0.3737502 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 1127.7245973641 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= 2.86D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000006 -0.001981 0.000036 Ang= -0.23 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.85404077 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 -0.000267998 0.000006386 -0.000172227 2 6 0.000815256 0.000293425 -0.001291900 3 6 0.000131619 0.000426041 -0.000048892 4 6 -0.000022753 -0.000000691 -0.000016528 5 6 0.000003175 -0.000428393 0.000141393 6 6 -0.000784694 -0.000281021 0.001294679 7 7 -0.000170616 0.000719538 0.002987001 8 8 -0.000680989 0.000946701 -0.002293802 9 8 0.001720231 -0.001238824 -0.002167116 10 1 -0.000039762 -0.000070626 -0.000121088 11 1 0.000062647 -0.000001124 0.000039496 12 1 -0.000122637 0.000075291 0.000020233 13 7 0.002636490 -0.000815867 -0.001413400 14 8 -0.002400045 -0.000873249 0.000360147 15 8 -0.001172474 0.001248402 0.002497692 16 35 0.000292551 -0.000005989 0.000184312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987001 RMS 0.001081902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002732897 RMS 0.000838816 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 3 2 4 5 DE= -5.25D-04 DEPred=-4.24D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 4.2426D-01 6.8931D-01 Trust test= 1.24D+00 RLast= 2.30D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.00866 0.00874 0.01790 0.01826 Eigenvalues --- 0.02163 0.02173 0.02188 0.02194 0.02203 Eigenvalues --- 0.02205 0.02214 0.11042 0.15983 0.16000 Eigenvalues --- 0.16000 0.19538 0.21942 0.23292 0.23502 Eigenvalues --- 0.24920 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25124 0.31134 0.34376 0.35426 0.35469 Eigenvalues --- 0.35552 0.36661 0.42672 0.42772 0.46686 Eigenvalues --- 0.47048 0.47160 0.48472 0.88962 0.89102 Eigenvalues --- 0.89584 1.08910 RFO step: Lambda=-3.64973910D-04 EMin= 4.11991193D-03 Quartic linear search produced a step of 0.32665. Iteration 1 RMS(Cart)= 0.04638153 RMS(Int)= 0.00200494 Iteration 2 RMS(Cart)= 0.00212388 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62446 0.00042 0.00144 0.00124 0.00268 2.62714 R2 2.62450 0.00042 0.00143 0.00122 0.00265 2.62715 R3 3.53888 -0.00035 0.00283 -0.00155 0.00127 3.54015 R4 2.61093 0.00002 0.00063 -0.00035 0.00029 2.61122 R5 2.78532 0.00154 0.00488 0.00788 0.01277 2.79809 R6 2.61580 -0.00028 0.00068 -0.00122 -0.00054 2.61526 R7 2.04226 0.00003 0.00019 -0.00015 0.00004 2.04231 R8 2.61581 -0.00028 0.00068 -0.00122 -0.00054 2.61527 R9 2.04015 0.00007 0.00011 -0.00007 0.00004 2.04019 R10 2.61095 0.00002 0.00064 -0.00034 0.00030 2.61125 R11 2.04226 0.00003 0.00019 -0.00016 0.00004 2.04230 R12 2.78532 0.00155 0.00490 0.00789 0.01279 2.79810 R13 2.27578 0.00208 -0.00251 -0.00041 -0.00292 2.27286 R14 2.28004 0.00273 -0.00211 0.00069 -0.00142 2.27862 R15 2.27577 0.00209 -0.00250 -0.00040 -0.00291 2.27287 R16 2.28002 0.00273 -0.00212 0.00069 -0.00143 2.27859 A1 2.02424 -0.00037 -0.00041 -0.00176 -0.00218 2.02206 A2 2.12933 0.00018 0.00018 0.00086 0.00104 2.13037 A3 2.12962 0.00019 0.00023 0.00090 0.00114 2.13075 A4 2.14256 0.00002 -0.00010 0.00006 -0.00005 2.14251 A5 2.10604 0.00128 0.00162 0.00722 0.00884 2.11488 A6 2.03458 -0.00129 -0.00152 -0.00728 -0.00880 2.02578 A7 2.08430 0.00025 0.00056 0.00147 0.00202 2.08632 A8 2.07562 -0.00025 -0.00049 -0.00188 -0.00237 2.07325 A9 2.12324 0.00000 -0.00007 0.00040 0.00034 2.12358 A10 2.08700 -0.00016 -0.00059 -0.00164 -0.00224 2.08476 A11 2.09810 0.00008 0.00030 0.00082 0.00112 2.09922 A12 2.09809 0.00008 0.00029 0.00082 0.00111 2.09920 A13 2.08434 0.00025 0.00055 0.00149 0.00204 2.08638 A14 2.12323 0.00000 -0.00008 0.00039 0.00032 2.12355 A15 2.07558 -0.00025 -0.00048 -0.00190 -0.00237 2.07321 A16 2.14250 0.00001 -0.00010 0.00004 -0.00006 2.14244 A17 2.10619 0.00128 0.00164 0.00721 0.00885 2.11503 A18 2.03450 -0.00129 -0.00154 -0.00726 -0.00879 2.02571 A19 2.04057 0.00133 -0.00207 0.00580 0.00372 2.04429 A20 2.02786 0.00068 -0.00278 0.00223 -0.00056 2.02729 A21 2.21425 -0.00202 0.00475 -0.00805 -0.00332 2.21094 A22 2.04051 0.00133 -0.00208 0.00589 0.00380 2.04432 A23 2.02785 0.00069 -0.00278 0.00234 -0.00045 2.02740 A24 2.21430 -0.00202 0.00475 -0.00798 -0.00323 2.21107 D1 0.02411 0.00004 0.00082 0.00283 0.00365 0.02776 D2 -3.11465 0.00008 0.00087 0.00507 0.00594 -3.10870 D3 -3.11757 0.00004 0.00083 0.00277 0.00360 -3.11397 D4 0.02686 0.00007 0.00088 0.00501 0.00589 0.03275 D5 0.02411 0.00004 0.00082 0.00276 0.00358 0.02769 D6 -3.11461 0.00007 0.00090 0.00495 0.00586 -3.10875 D7 -3.11739 0.00004 0.00081 0.00283 0.00363 -3.11376 D8 0.02707 0.00007 0.00090 0.00501 0.00591 0.03298 D9 -0.04773 -0.00009 -0.00165 -0.00563 -0.00729 -0.05502 D10 3.10151 -0.00006 -0.00181 -0.00392 -0.00574 3.09577 D11 3.09114 -0.00012 -0.00169 -0.00776 -0.00944 3.08169 D12 -0.04281 -0.00009 -0.00185 -0.00605 -0.00790 -0.05071 D13 1.00947 -0.00039 -0.02408 -0.07588 -0.09996 0.90951 D14 -2.16459 -0.00056 -0.02791 -0.06813 -0.09603 -2.26063 D15 -2.12946 -0.00036 -0.02404 -0.07378 -0.09783 -2.22728 D16 0.97966 -0.00053 -0.02787 -0.06603 -0.09390 0.88576 D17 0.02291 0.00005 0.00081 0.00270 0.00351 0.02642 D18 -3.11868 0.00005 0.00080 0.00270 0.00350 -3.11518 D19 -3.12654 0.00001 0.00097 0.00094 0.00190 -3.12464 D20 0.01505 0.00001 0.00096 0.00093 0.00189 0.01694 D21 0.02293 0.00005 0.00079 0.00270 0.00349 0.02641 D22 -3.12650 0.00001 0.00095 0.00093 0.00188 -3.12461 D23 -3.11867 0.00005 0.00080 0.00270 0.00350 -3.11517 D24 0.01510 0.00001 0.00096 0.00093 0.00190 0.01699 D25 -0.04774 -0.00009 -0.00164 -0.00559 -0.00724 -0.05497 D26 3.09110 -0.00012 -0.00172 -0.00767 -0.00938 3.08171 D27 3.10147 -0.00006 -0.00180 -0.00388 -0.00569 3.09578 D28 -0.04288 -0.00009 -0.00188 -0.00596 -0.00784 -0.05072 D29 1.00719 -0.00035 -0.02419 -0.07133 -0.09552 0.91167 D30 -2.16633 -0.00060 -0.02790 -0.07222 -0.10012 -2.26645 D31 -2.13170 -0.00032 -0.02411 -0.06928 -0.09340 -2.22510 D32 0.97796 -0.00057 -0.02782 -0.07017 -0.09799 0.87997 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.187775 0.001800 NO RMS Displacement 0.046430 0.001200 NO Predicted change in Energy=-2.583820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007257 -0.000349 -0.004143 2 6 0 -0.003136 0.009740 1.386035 3 6 0 1.161120 0.020457 2.130185 4 6 0 2.383781 -0.044838 1.485111 5 6 0 2.422082 -0.088100 0.102379 6 6 0 1.241662 -0.033784 -0.613907 7 7 0 1.375980 -0.006092 -2.088235 8 8 0 0.805144 0.875403 -2.674505 9 8 0 2.083269 -0.853542 -2.573531 10 1 0 3.355869 -0.155034 -0.437582 11 1 0 3.300082 -0.061872 2.055799 12 1 0 1.089861 0.071323 3.207375 13 7 0 -1.267673 0.003041 2.156312 14 8 0 -2.069823 -0.851524 1.886347 15 8 0 -1.371538 0.843103 3.015038 16 35 0 -1.597420 0.029053 -0.994104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390221 0.000000 3 C 2.433289 1.381799 0.000000 4 C 2.817254 2.389596 1.383938 0.000000 5 C 2.433255 2.745729 2.390357 1.383939 0.000000 6 C 1.390225 2.356095 2.745810 2.389652 1.381813 7 N 2.501363 3.738016 4.223972 3.712946 2.428959 8 O 2.925367 4.229737 4.893128 4.543275 3.354685 9 O 3.420524 4.558125 4.872287 4.149324 2.803781 10 H 3.394468 3.825656 3.382477 2.157278 1.080739 11 H 3.896875 3.371196 2.141837 1.079621 2.141827 12 H 3.394503 2.125021 1.080742 2.157294 3.382489 13 N 2.501245 1.480684 2.428996 3.712939 4.223889 14 O 2.924489 2.294185 3.355414 4.543823 4.893115 15 O 3.418791 2.284879 2.806078 4.151089 4.872605 16 Br 1.873368 2.864817 4.167829 4.690622 4.168021 6 7 8 9 10 6 C 0.000000 7 N 1.480693 0.000000 8 O 2.294173 1.202747 0.000000 9 O 2.284826 1.205794 2.152451 0.000000 10 H 2.125009 2.582014 3.545676 2.582576 0.000000 11 H 3.371233 4.569278 5.429454 4.851605 2.495745 12 H 3.825740 5.303899 5.943410 5.938106 4.297877 13 N 3.737944 5.000516 5.328638 5.859519 5.303811 14 O 4.229173 5.327816 5.661192 6.094152 5.943390 15 O 4.557081 5.857763 6.091789 6.785750 5.938455 16 Br 2.865115 3.168512 3.051618 4.101345 4.987853 11 12 13 14 15 11 H 0.000000 12 H 2.495785 0.000000 13 N 4.569321 2.582123 0.000000 14 O 5.430298 3.546881 1.202750 0.000000 15 O 4.854189 2.586720 1.205779 2.152512 0.000000 16 Br 5.770243 4.987554 3.167733 3.048865 4.097185 16 16 Br 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 0.000001 0.076352 0.000282 2 6 0 -1.177064 0.816083 0.005535 3 6 0 -1.192147 2.197426 -0.026598 4 6 0 0.003636 2.893603 0.000330 5 6 0 1.197602 2.194312 0.027239 6 6 0 1.179005 0.812999 -0.004915 7 7 0 2.499853 0.145497 -0.052398 8 8 0 2.674698 -0.663023 -0.925509 9 8 0 3.305256 0.501575 0.771298 10 1 0 2.151365 2.701221 0.064338 11 1 0 0.005052 3.973223 0.000333 12 1 0 -2.144602 2.706796 -0.063662 13 7 0 -2.499548 0.151849 0.053030 14 8 0 -2.675602 -0.657948 0.924719 15 8 0 -3.302076 0.505420 -0.774519 16 35 0 -0.002810 -1.797014 0.000441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8648471 0.5765622 0.3695074 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 1126.8498870369 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= 2.93D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000034 -0.001810 0.000427 Ang= -0.21 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) = -3214.85432480 A.U. after 15 cycles NFock= 15 Conv=0.57D-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 -0.000822961 -0.000005986 -0.000473153 2 6 -0.001051719 0.000105020 0.000337101 3 6 0.000459748 0.000166929 0.000146243 4 6 -0.000198567 0.000020666 -0.000113247 5 6 0.000354620 -0.000184374 0.000317706 6 6 -0.000508335 -0.000287766 -0.001087530 7 7 -0.000648683 0.000544592 0.006238391 8 8 -0.001374830 0.002419605 -0.002749487 9 8 0.002591696 -0.002586356 -0.002284150 10 1 -0.000172574 0.000016588 -0.000162202 11 1 0.000025036 -0.000000298 0.000011788 12 1 -0.000218280 -0.000016738 -0.000075594 13 7 0.004738367 0.000096565 -0.004241193 14 8 -0.002917408 -0.002596265 0.000299150 15 8 -0.000625062 0.002300788 0.003685516 16 35 0.000368950 0.000007029 0.000150662 ------------------------------------------------------------------- Cartesian Forces: Max 0.006238391 RMS 0.001786058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004295784 RMS 0.001086406 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -2.84D-04 DEPred=-2.58D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 7.1352D-01 8.3008D-01 Trust test= 1.10D+00 RLast= 2.77D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00866 0.01057 0.01790 0.01827 Eigenvalues --- 0.02163 0.02173 0.02186 0.02188 0.02204 Eigenvalues --- 0.02207 0.02214 0.11056 0.15965 0.15999 Eigenvalues --- 0.16000 0.19569 0.21469 0.22615 0.23500 Eigenvalues --- 0.24935 0.25000 0.25000 0.25000 0.25006 Eigenvalues --- 0.25213 0.30321 0.35420 0.35426 0.35505 Eigenvalues --- 0.36661 0.38542 0.42761 0.42874 0.46687 Eigenvalues --- 0.47048 0.47215 0.48754 0.88962 0.89097 Eigenvalues --- 0.89584 1.14506 RFO step: Lambda=-1.94368381D-04 EMin= 3.27721269D-03 Quartic linear search produced a step of 0.20083. Iteration 1 RMS(Cart)= 0.02769647 RMS(Int)= 0.00095510 Iteration 2 RMS(Cart)= 0.00092013 RMS(Int)= 0.00017707 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00017707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62714 0.00051 0.00054 0.00195 0.00249 2.62962 R2 2.62715 0.00044 0.00053 0.00179 0.00232 2.62947 R3 3.54015 -0.00039 0.00026 -0.00036 -0.00010 3.54005 R4 2.61122 0.00016 0.00006 0.00063 0.00068 2.61190 R5 2.79809 -0.00115 0.00256 -0.00021 0.00235 2.80044 R6 2.61526 -0.00046 -0.00011 -0.00069 -0.00080 2.61446 R7 2.04231 -0.00006 0.00001 -0.00012 -0.00011 2.04219 R8 2.61527 -0.00046 -0.00011 -0.00070 -0.00081 2.61446 R9 2.04019 0.00003 0.00001 0.00007 0.00008 2.04027 R10 2.61125 0.00014 0.00006 0.00058 0.00065 2.61189 R11 2.04230 -0.00007 0.00001 -0.00014 -0.00014 2.04216 R12 2.79810 -0.00114 0.00257 -0.00018 0.00239 2.80049 R13 2.27286 0.00375 -0.00059 0.00215 0.00156 2.27443 R14 2.27862 0.00427 -0.00029 0.00299 0.00270 2.28133 R15 2.27287 0.00371 -0.00058 0.00211 0.00152 2.27439 R16 2.27859 0.00430 -0.00029 0.00302 0.00273 2.28132 A1 2.02206 -0.00074 -0.00044 -0.00286 -0.00330 2.01877 A2 2.13037 0.00049 0.00021 0.00193 0.00214 2.13251 A3 2.13075 0.00025 0.00023 0.00093 0.00116 2.13191 A4 2.14251 0.00019 -0.00001 0.00081 0.00079 2.14330 A5 2.11488 0.00130 0.00178 0.00625 0.00802 2.12291 A6 2.02578 -0.00149 -0.00177 -0.00706 -0.00883 2.01696 A7 2.08632 0.00025 0.00041 0.00123 0.00163 2.08796 A8 2.07325 -0.00035 -0.00048 -0.00226 -0.00274 2.07051 A9 2.12358 0.00010 0.00007 0.00101 0.00108 2.12466 A10 2.08476 -0.00017 -0.00045 -0.00150 -0.00195 2.08281 A11 2.09922 0.00009 0.00023 0.00077 0.00100 2.10022 A12 2.09920 0.00008 0.00022 0.00073 0.00095 2.10016 A13 2.08638 0.00022 0.00041 0.00106 0.00147 2.08785 A14 2.12355 0.00012 0.00006 0.00110 0.00117 2.12472 A15 2.07321 -0.00034 -0.00048 -0.00218 -0.00266 2.07055 A16 2.14244 0.00025 -0.00001 0.00103 0.00101 2.14345 A17 2.11503 0.00121 0.00178 0.00588 0.00765 2.12269 A18 2.02571 -0.00145 -0.00177 -0.00692 -0.00868 2.01702 A19 2.04429 0.00114 0.00075 0.00347 0.00380 2.04809 A20 2.02729 0.00015 -0.00011 -0.00070 -0.00123 2.02606 A21 2.21094 -0.00130 -0.00067 -0.00091 -0.00199 2.20894 A22 2.04432 0.00119 0.00076 0.00246 0.00247 2.04678 A23 2.02740 0.00007 -0.00009 -0.00225 -0.00310 2.02430 A24 2.21107 -0.00130 -0.00065 -0.00216 -0.00357 2.20750 D1 0.02776 0.00002 0.00073 0.00149 0.00222 0.02998 D2 -3.10870 0.00004 0.00119 0.00310 0.00430 -3.10440 D3 -3.11397 0.00004 0.00072 0.00245 0.00317 -3.11080 D4 0.03275 0.00006 0.00118 0.00406 0.00525 0.03800 D5 0.02769 0.00003 0.00072 0.00179 0.00250 0.03019 D6 -3.10875 0.00007 0.00118 0.00448 0.00566 -3.10309 D7 -3.11376 0.00001 0.00073 0.00083 0.00155 -3.11221 D8 0.03298 0.00005 0.00119 0.00351 0.00471 0.03770 D9 -0.05502 -0.00006 -0.00146 -0.00320 -0.00467 -0.05969 D10 3.09577 -0.00001 -0.00115 -0.00150 -0.00266 3.09311 D11 3.08169 -0.00007 -0.00190 -0.00470 -0.00659 3.07510 D12 -0.05071 -0.00003 -0.00159 -0.00300 -0.00458 -0.05529 D13 0.90951 0.00053 -0.02008 0.00345 -0.01666 0.89285 D14 -2.26063 -0.00073 -0.01929 -0.06506 -0.08431 -2.34493 D15 -2.22728 0.00055 -0.01965 0.00494 -0.01474 -2.24202 D16 0.88576 -0.00071 -0.01886 -0.06357 -0.08239 0.80337 D17 0.02642 0.00002 0.00070 0.00151 0.00222 0.02864 D18 -3.11518 0.00002 0.00070 0.00150 0.00221 -3.11297 D19 -3.12464 -0.00002 0.00038 -0.00026 0.00013 -3.12451 D20 0.01694 -0.00002 0.00038 -0.00026 0.00012 0.01706 D21 0.02641 0.00003 0.00070 0.00164 0.00234 0.02875 D22 -3.12461 -0.00003 0.00038 -0.00040 -0.00002 -3.12463 D23 -3.11517 0.00003 0.00070 0.00165 0.00235 -3.11282 D24 0.01699 -0.00003 0.00038 -0.00039 -0.00001 0.01698 D25 -0.05497 -0.00006 -0.00145 -0.00343 -0.00489 -0.05986 D26 3.08171 -0.00010 -0.00188 -0.00595 -0.00783 3.07389 D27 3.09578 -0.00002 -0.00114 -0.00147 -0.00262 3.09316 D28 -0.05072 -0.00005 -0.00157 -0.00399 -0.00556 -0.05628 D29 0.91167 0.00001 -0.01918 -0.05842 -0.07760 0.83407 D30 -2.26645 -0.00026 -0.02011 -0.00727 -0.02738 -2.29382 D31 -2.22510 0.00004 -0.01876 -0.05592 -0.07467 -2.29978 D32 0.87997 -0.00022 -0.01968 -0.00477 -0.02446 0.85551 Item Value Threshold Converged? Maximum Force 0.004296 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.110993 0.001800 NO RMS Displacement 0.027732 0.001200 NO Predicted change in Energy=-1.132820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011812 0.006436 -0.013456 2 6 0 -0.009730 0.018761 1.378024 3 6 0 1.153152 0.029187 2.124994 4 6 0 2.377711 -0.044199 1.485320 5 6 0 2.418683 -0.092526 0.103260 6 6 0 1.240995 -0.032401 -0.617703 7 7 0 1.394165 -0.001004 -2.091389 8 8 0 0.771935 0.834442 -2.694258 9 8 0 2.126635 -0.834582 -2.566814 10 1 0 3.352574 -0.165822 -0.435552 11 1 0 3.292215 -0.063543 2.058889 12 1 0 1.076626 0.084441 3.201546 13 7 0 -1.270238 0.012431 2.157246 14 8 0 -2.083330 -0.831796 1.883915 15 8 0 -1.329403 0.795929 3.073773 16 35 0 -1.598176 0.041231 -1.009222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391536 0.000000 3 C 2.435288 1.382160 0.000000 4 C 2.821120 2.390680 1.383514 0.000000 5 C 2.435308 2.744922 2.388261 1.383512 0.000000 6 C 1.391456 2.355813 2.744794 2.390600 1.382155 7 N 2.508910 3.742744 4.223373 3.709727 2.423736 8 O 2.913169 4.226087 4.900913 4.562828 3.375967 9 O 3.435099 4.566617 4.868965 4.136126 2.786617 10 H 3.395133 3.824684 3.381105 2.157521 1.080667 11 H 3.900782 3.372416 2.142092 1.079663 2.142051 12 H 3.395147 2.123609 1.080682 2.157499 3.381096 13 N 2.509107 1.481927 2.423662 3.709747 4.223507 14 O 2.931525 2.297650 3.357712 4.547536 4.897487 15 O 3.448236 2.284971 2.766073 4.119672 4.864304 16 Br 1.873315 2.867509 4.170522 4.694434 4.170211 6 7 8 9 10 6 C 0.000000 7 N 1.481957 0.000000 8 O 2.298590 1.203574 0.000000 9 O 2.286238 1.207225 2.153391 0.000000 10 H 2.123616 2.569889 3.572391 2.548028 0.000000 11 H 3.372331 4.564133 5.454410 4.832205 2.497266 12 H 3.824570 5.303140 5.951121 5.934737 4.297796 13 N 3.742812 5.014989 5.327595 5.879874 5.303278 14 O 4.236540 5.346609 5.646996 6.126402 5.947479 15 O 4.573847 5.893371 6.138998 6.813148 5.929691 16 Br 2.866985 3.182290 3.014292 4.131266 4.988175 11 12 13 14 15 11 H 0.000000 12 H 2.497278 0.000000 13 N 4.564145 2.569731 0.000000 14 O 5.432984 3.544145 1.203557 0.000000 15 O 4.809161 2.512273 1.207225 2.152593 0.000000 16 Br 5.774097 4.988687 3.183534 3.060685 4.160848 16 16 Br 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 0.001270 0.067673 -0.004381 2 6 0 -1.186493 0.792648 -0.003191 3 6 0 -1.220665 2.173932 -0.038588 4 6 0 -0.036457 2.888540 -0.005439 5 6 0 1.166446 2.205902 0.028255 6 6 0 1.169107 0.824180 -0.006204 7 7 0 2.506746 0.188240 -0.056204 8 8 0 2.679454 -0.672154 -0.879906 9 8 0 3.312316 0.582146 0.752059 10 1 0 2.113499 2.724707 0.070360 11 1 0 -0.050868 3.968107 -0.005880 12 1 0 -2.181239 2.667244 -0.081200 13 7 0 -2.506762 0.121375 0.045699 14 8 0 -2.676479 -0.699403 0.909452 15 8 0 -3.338194 0.532750 -0.726883 16 35 0 0.026934 -1.805466 -0.004864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8638006 0.5747979 0.3667906 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 1125.7097071845 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= 2.97D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000248 -0.000481 -0.005790 Ang= 0.67 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) = -3214.85403942 A.U. after 15 cycles NFock= 15 Conv=0.58D-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 -0.000147364 0.000268150 -0.000458928 2 6 -0.002297428 0.001835847 -0.001781753 3 6 0.000439449 -0.000089015 0.000376063 4 6 -0.000107890 -0.000238340 -0.000311921 5 6 0.000203662 0.000123840 0.000734977 6 6 0.001965397 0.001309217 -0.001539304 7 7 -0.007748000 -0.004945741 0.004192407 8 8 0.002043484 0.003132401 -0.001633069 9 8 0.003941016 0.000400298 -0.001242020 10 1 -0.000137342 0.000116225 -0.000103743 11 1 -0.000044970 -0.000005776 0.000037611 12 1 -0.000077423 -0.000022710 -0.000219959 13 7 0.008179579 -0.005930155 0.003089882 14 8 -0.003642026 0.000627169 -0.002413026 15 8 -0.002513505 0.003591573 0.000191066 16 35 -0.000056640 -0.000172982 0.001081716 ------------------------------------------------------------------- Cartesian Forces: Max 0.008179579 RMS 0.002536379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003697628 RMS 0.001392447 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 7 6 DE= 2.85D-04 DEPred=-1.13D-04 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.68D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78183. Iteration 1 RMS(Cart)= 0.02168527 RMS(Int)= 0.00057921 Iteration 2 RMS(Cart)= 0.00056293 RMS(Int)= 0.00003014 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62962 -0.00070 -0.00194 0.00000 -0.00194 2.62768 R2 2.62947 0.00031 -0.00182 0.00000 -0.00182 2.62765 R3 3.54005 -0.00053 0.00008 0.00000 0.00008 3.54013 R4 2.61190 0.00017 -0.00053 0.00000 -0.00053 2.61137 R5 2.80044 -0.00126 -0.00184 0.00000 -0.00184 2.79860 R6 2.61446 -0.00027 0.00063 0.00000 0.00063 2.61509 R7 2.04219 -0.00022 0.00009 0.00000 0.00009 2.04228 R8 2.61446 -0.00033 0.00063 0.00000 0.00063 2.61509 R9 2.04027 -0.00002 -0.00006 0.00000 -0.00006 2.04021 R10 2.61189 0.00033 -0.00050 0.00000 -0.00050 2.61139 R11 2.04216 -0.00007 0.00011 0.00000 0.00011 2.04227 R12 2.80049 -0.00152 -0.00187 0.00000 -0.00187 2.79863 R13 2.27443 0.00193 -0.00122 0.00000 -0.00122 2.27320 R14 2.28133 0.00261 -0.00211 0.00000 -0.00211 2.27921 R15 2.27439 0.00255 -0.00119 0.00000 -0.00119 2.27320 R16 2.28132 0.00261 -0.00214 0.00000 -0.00214 2.27919 A1 2.01877 -0.00011 0.00258 0.00000 0.00258 2.02134 A2 2.13251 -0.00163 -0.00167 0.00000 -0.00167 2.13084 A3 2.13191 0.00174 -0.00091 0.00000 -0.00091 2.13100 A4 2.14330 0.00041 -0.00062 0.00000 -0.00062 2.14268 A5 2.12291 -0.00070 -0.00627 0.00000 -0.00627 2.11663 A6 2.01696 0.00029 0.00690 0.00000 0.00690 2.02386 A7 2.08796 -0.00017 -0.00128 0.00000 -0.00128 2.08668 A8 2.07051 0.00000 0.00214 0.00000 0.00214 2.07265 A9 2.12466 0.00017 -0.00085 0.00000 -0.00085 2.12381 A10 2.08281 -0.00006 0.00153 0.00000 0.00153 2.08434 A11 2.10022 -0.00001 -0.00078 0.00000 -0.00078 2.09944 A12 2.10016 0.00008 -0.00075 0.00000 -0.00075 2.09941 A13 2.08785 0.00029 -0.00115 0.00000 -0.00115 2.08670 A14 2.12472 0.00003 -0.00091 0.00000 -0.00091 2.12381 A15 2.07055 -0.00031 0.00208 0.00000 0.00208 2.07263 A16 2.14345 -0.00035 -0.00079 0.00000 -0.00079 2.14266 A17 2.12269 0.00091 -0.00598 0.00000 -0.00598 2.11670 A18 2.01702 -0.00056 0.00679 0.00000 0.00679 2.02381 A19 2.04809 0.00134 -0.00297 0.00000 -0.00290 2.04519 A20 2.02606 0.00001 0.00096 0.00000 0.00103 2.02710 A21 2.20894 -0.00126 0.00156 0.00000 0.00163 2.21057 A22 2.04678 0.00046 -0.00193 0.00000 -0.00180 2.04498 A23 2.02430 0.00148 0.00242 0.00000 0.00255 2.02685 A24 2.20750 -0.00125 0.00279 0.00000 0.00292 2.21042 D1 0.02998 0.00003 -0.00173 0.00000 -0.00173 0.02825 D2 -3.10440 0.00022 -0.00336 0.00000 -0.00336 -3.10777 D3 -3.11080 -0.00025 -0.00248 0.00000 -0.00248 -3.11328 D4 0.03800 -0.00006 -0.00411 0.00000 -0.00411 0.03389 D5 0.03019 -0.00011 -0.00196 0.00000 -0.00196 0.02824 D6 -3.10309 -0.00021 -0.00443 0.00000 -0.00443 -3.10752 D7 -3.11221 0.00017 -0.00121 0.00000 -0.00121 -3.11342 D8 0.03770 0.00007 -0.00368 0.00000 -0.00369 0.03401 D9 -0.05969 0.00001 0.00365 0.00000 0.00365 -0.05604 D10 3.09311 0.00005 0.00208 0.00000 0.00208 3.09519 D11 3.07510 -0.00017 0.00515 0.00000 0.00515 3.08025 D12 -0.05529 -0.00013 0.00358 0.00000 0.00358 -0.05171 D13 0.89285 -0.00370 0.01302 0.00000 0.01303 0.90588 D14 -2.34493 0.00339 0.06591 0.00000 0.06591 -2.27902 D15 -2.24202 -0.00352 0.01152 0.00000 0.01153 -2.23050 D16 0.80337 0.00356 0.06441 0.00000 0.06441 0.86779 D17 0.02864 -0.00002 -0.00173 0.00000 -0.00173 0.02691 D18 -3.11297 0.00000 -0.00173 0.00000 -0.00173 -3.11470 D19 -3.12451 -0.00005 -0.00010 0.00000 -0.00010 -3.12461 D20 0.01706 -0.00004 -0.00009 0.00000 -0.00009 0.01697 D21 0.02875 -0.00005 -0.00183 0.00000 -0.00183 0.02692 D22 -3.12463 0.00002 0.00001 0.00000 0.00001 -3.12462 D23 -3.11282 -0.00006 -0.00184 0.00000 -0.00184 -3.11465 D24 0.01698 0.00001 0.00001 0.00000 0.00001 0.01699 D25 -0.05986 0.00011 0.00382 0.00000 0.00382 -0.05604 D26 3.07389 0.00022 0.00612 0.00000 0.00612 3.08000 D27 3.09316 0.00004 0.00205 0.00000 0.00205 3.09521 D28 -0.05628 0.00015 0.00435 0.00000 0.00434 -0.05193 D29 0.83407 0.00348 0.06067 0.00000 0.06067 0.89474 D30 -2.29382 -0.00320 0.02140 0.00000 0.02140 -2.27242 D31 -2.29978 0.00338 0.05838 0.00000 0.05838 -2.24139 D32 0.85551 -0.00330 0.01912 0.00000 0.01912 0.87463 Item Value Threshold Converged? Maximum Force 0.003698 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.086144 0.001800 NO RMS Displacement 0.021683 0.001200 NO Predicted change in Energy=-2.782703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008217 0.001056 -0.006213 2 6 0 -0.004570 0.011649 1.384250 3 6 0 1.159371 0.022335 2.129040 4 6 0 2.382466 -0.044709 1.485167 5 6 0 2.421382 -0.089093 0.102581 6 6 0 1.241567 -0.033539 -0.614750 7 7 0 1.380022 -0.005042 -2.088957 8 8 0 0.797672 0.866719 -2.678818 9 8 0 2.092851 -0.849453 -2.572215 10 1 0 3.355207 -0.157402 -0.437111 11 1 0 3.298364 -0.062223 2.056503 12 1 0 1.086937 0.074169 3.206092 13 7 0 -1.268249 0.005013 2.156453 14 8 0 -2.072858 -0.847279 1.885835 15 8 0 -1.362407 0.833190 3.028188 16 35 0 -1.597535 0.031593 -0.997473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390508 0.000000 3 C 2.433725 1.381877 0.000000 4 C 2.818097 2.389833 1.383845 0.000000 5 C 2.433703 2.745554 2.389900 1.383846 0.000000 6 C 1.390494 2.356034 2.745589 2.389859 1.381887 7 N 2.503012 3.739056 4.223853 3.712254 2.427824 8 O 2.922610 4.228860 4.894824 4.547641 3.359492 9 O 3.423772 4.560075 4.871673 4.146546 2.800109 10 H 3.394614 3.825446 3.382178 2.157331 1.080723 11 H 3.897727 3.371462 2.141893 1.079630 2.141876 12 H 3.394644 2.124713 1.080729 2.157338 3.382186 13 N 2.502963 1.480955 2.427837 3.712253 4.223817 14 O 2.926134 2.295030 3.355992 4.544730 4.894184 15 O 3.425473 2.284990 2.797376 4.144356 4.871020 16 Br 1.873356 2.865404 4.168417 4.691454 4.168499 6 7 8 9 10 6 C 0.000000 7 N 1.480969 0.000000 8 O 2.295187 1.202927 0.000000 9 O 2.285185 1.206106 2.152695 0.000000 10 H 2.124705 2.579373 3.551768 2.575102 0.000000 11 H 3.371473 4.568166 5.435039 4.847476 2.496077 12 H 3.825486 5.303746 5.945080 5.937489 4.297860 13 N 3.739015 5.003694 5.328266 5.864078 5.303707 14 O 4.230900 5.332046 5.658073 6.101421 5.944401 15 O 4.561018 5.865895 6.102211 6.792245 5.936787 16 Br 2.865523 3.171519 3.043251 4.107919 4.987924 11 12 13 14 15 11 H 0.000000 12 H 2.496111 0.000000 13 N 4.568202 2.579424 0.000000 14 O 5.430974 3.546329 1.202926 0.000000 15 O 4.844453 2.570418 1.206094 2.152600 0.000000 16 Br 5.771084 4.987802 3.171181 3.051526 4.111422 16 16 Br 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 0.000290 0.074469 -0.000683 2 6 0 -1.179179 0.810909 0.003715 3 6 0 -1.198528 2.192261 -0.029127 4 6 0 -0.005294 2.892561 -0.000867 5 6 0 1.190697 2.196980 0.027492 6 6 0 1.176834 0.815548 -0.005170 7 7 0 2.501455 0.154989 -0.053243 8 8 0 2.675558 -0.665071 -0.915927 9 8 0 3.307082 0.519320 0.767074 10 1 0 2.142975 2.706560 0.065661 11 1 0 -0.007408 3.972189 -0.000957 12 1 0 -2.152818 2.698071 -0.067376 13 7 0 -2.501132 0.145041 0.051553 14 8 0 -2.675866 -0.667200 0.921474 15 8 0 -3.310254 0.511395 -0.764395 16 35 0 0.003826 -1.798884 -0.000671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8646232 0.5761474 0.3689027 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 1126.5883101349 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= 2.94D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000052 -0.000117 -0.001290 Ang= 0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000197 0.000364 0.004499 Ang= -0.52 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) = -3214.85434801 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 -0.000679678 0.000051124 -0.000472716 2 6 -0.001353760 0.000462930 -0.000143364 3 6 0.000451518 0.000112341 0.000197398 4 6 -0.000178234 -0.000035169 -0.000151804 5 6 0.000317738 -0.000120196 0.000407766 6 6 0.000049788 0.000052057 -0.001203803 7 7 -0.002241567 -0.000599233 0.005772439 8 8 -0.000605140 0.002527014 -0.002481659 9 8 0.002887842 -0.001924842 -0.002035391 10 1 -0.000165490 0.000036641 -0.000152668 11 1 0.000009012 -0.000001231 0.000017333 12 1 -0.000206327 -0.000010847 -0.000099459 13 7 0.005461347 -0.001125910 -0.002567000 14 8 -0.003039731 -0.001884390 -0.000306311 15 8 -0.000992345 0.002496366 0.002864088 16 35 0.000285028 -0.000036655 0.000355150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005772439 RMS 0.001701148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003882934 RMS 0.000998111 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 Update second derivatives using D2CorX and points 3 2 4 5 7 6 8 ITU= 0 -1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00866 0.01788 0.01820 0.02161 Eigenvalues --- 0.02171 0.02173 0.02188 0.02203 0.02205 Eigenvalues --- 0.02214 0.10899 0.11752 0.15620 0.15999 Eigenvalues --- 0.16001 0.19125 0.19657 0.22288 0.23561 Eigenvalues --- 0.24862 0.24999 0.25000 0.25000 0.25093 Eigenvalues --- 0.26651 0.29907 0.32584 0.35427 0.35444 Eigenvalues --- 0.35528 0.36664 0.42326 0.42819 0.46736 Eigenvalues --- 0.47049 0.47152 0.48610 0.78091 0.88963 Eigenvalues --- 0.89120 0.89609 RFO step: Lambda=-2.86987181D-04 EMin= 3.55732162D-03 Quartic linear search produced a step of -0.01742. Iteration 1 RMS(Cart)= 0.02778941 RMS(Int)= 0.00060593 Iteration 2 RMS(Cart)= 0.00069617 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62768 0.00023 -0.00001 0.00312 0.00311 2.63079 R2 2.62765 0.00041 -0.00001 0.00320 0.00320 2.63085 R3 3.54013 -0.00043 0.00000 -0.00263 -0.00263 3.53750 R4 2.61137 0.00014 0.00000 0.00101 0.00101 2.61238 R5 2.79860 -0.00122 -0.00001 -0.00436 -0.00437 2.79423 R6 2.61509 -0.00042 0.00000 -0.00204 -0.00204 2.61305 R7 2.04228 -0.00009 0.00000 -0.00053 -0.00053 2.04175 R8 2.61509 -0.00042 0.00000 -0.00206 -0.00205 2.61304 R9 2.04021 0.00002 0.00000 0.00000 0.00000 2.04021 R10 2.61139 0.00018 0.00000 0.00103 0.00102 2.61241 R11 2.04227 -0.00007 0.00000 -0.00053 -0.00053 2.04174 R12 2.79863 -0.00125 -0.00001 -0.00436 -0.00437 2.79425 R13 2.27320 0.00333 -0.00001 0.00584 0.00583 2.27903 R14 2.27921 0.00388 -0.00001 0.00758 0.00756 2.28678 R15 2.27320 0.00342 -0.00001 0.00586 0.00586 2.27906 R16 2.27919 0.00388 -0.00001 0.00762 0.00761 2.28679 A1 2.02134 -0.00061 0.00001 -0.00618 -0.00616 2.01518 A2 2.13084 0.00004 -0.00001 0.00296 0.00295 2.13378 A3 2.13100 0.00058 0.00000 0.00322 0.00322 2.13422 A4 2.14268 0.00025 0.00000 0.00221 0.00220 2.14489 A5 2.11663 0.00090 -0.00003 0.01219 0.01216 2.12879 A6 2.02386 -0.00116 0.00003 -0.01442 -0.01439 2.00946 A7 2.08668 0.00016 -0.00001 0.00221 0.00220 2.08888 A8 2.07265 -0.00030 0.00001 -0.00483 -0.00482 2.06783 A9 2.12381 0.00013 0.00000 0.00259 0.00258 2.12639 A10 2.08434 -0.00016 0.00001 -0.00303 -0.00302 2.08131 A11 2.09944 0.00007 0.00000 0.00150 0.00150 2.10094 A12 2.09941 0.00009 0.00000 0.00153 0.00153 2.10094 A13 2.08670 0.00024 -0.00001 0.00227 0.00226 2.08896 A14 2.12381 0.00010 0.00000 0.00259 0.00259 2.12640 A15 2.07263 -0.00034 0.00001 -0.00489 -0.00488 2.06775 A16 2.14266 0.00012 0.00000 0.00213 0.00212 2.14478 A17 2.11670 0.00113 -0.00003 0.01237 0.01233 2.12904 A18 2.02381 -0.00125 0.00003 -0.01452 -0.01449 2.00933 A19 2.04519 0.00114 -0.00002 0.00741 0.00733 2.05252 A20 2.02710 0.00010 0.00000 -0.00223 -0.00229 2.02480 A21 2.21057 -0.00128 0.00001 -0.00568 -0.00574 2.20483 A22 2.04498 0.00100 -0.00001 0.00753 0.00751 2.05249 A23 2.02685 0.00030 0.00001 -0.00182 -0.00182 2.02503 A24 2.21042 -0.00127 0.00001 -0.00543 -0.00542 2.20500 D1 0.02825 0.00002 -0.00001 0.00282 0.00281 0.03106 D2 -3.10777 0.00008 -0.00002 0.00804 0.00805 -3.09972 D3 -3.11328 -0.00002 -0.00001 0.00252 0.00250 -3.11078 D4 0.03389 0.00003 -0.00002 0.00773 0.00774 0.04163 D5 0.02824 0.00000 -0.00001 0.00273 0.00271 0.03095 D6 -3.10752 0.00001 -0.00002 0.00739 0.00739 -3.10012 D7 -3.11342 0.00005 -0.00001 0.00303 0.00302 -3.11040 D8 0.03401 0.00006 -0.00002 0.00770 0.00770 0.04171 D9 -0.05604 -0.00005 0.00002 -0.00566 -0.00565 -0.06169 D10 3.09519 -0.00001 0.00001 -0.00178 -0.00179 3.09339 D11 3.08025 -0.00009 0.00003 -0.01054 -0.01048 3.06977 D12 -0.05171 -0.00006 0.00002 -0.00666 -0.00663 -0.05833 D13 0.90588 -0.00039 0.00006 -0.05586 -0.05579 0.85009 D14 -2.27902 0.00015 0.00032 -0.04947 -0.04915 -2.32817 D15 -2.23050 -0.00034 0.00006 -0.05103 -0.05098 -2.28148 D16 0.86779 0.00020 0.00031 -0.04464 -0.04434 0.82345 D17 0.02691 0.00002 -0.00001 0.00266 0.00265 0.02956 D18 -3.11470 0.00002 -0.00001 0.00271 0.00270 -3.11200 D19 -3.12461 -0.00003 0.00000 -0.00138 -0.00138 -3.12599 D20 0.01697 -0.00002 0.00000 -0.00133 -0.00134 0.01563 D21 0.02692 0.00001 -0.00001 0.00267 0.00266 0.02958 D22 -3.12462 -0.00002 0.00000 -0.00127 -0.00127 -3.12589 D23 -3.11465 0.00001 -0.00001 0.00262 0.00261 -3.11204 D24 0.01699 -0.00002 0.00000 -0.00131 -0.00131 0.01567 D25 -0.05604 -0.00003 0.00002 -0.00561 -0.00560 -0.06164 D26 3.08000 -0.00003 0.00003 -0.00997 -0.00991 3.07010 D27 3.09521 0.00000 0.00001 -0.00184 -0.00185 3.09336 D28 -0.05193 -0.00001 0.00002 -0.00619 -0.00615 -0.05809 D29 0.89474 0.00078 0.00029 -0.04127 -0.04097 0.85377 D30 -2.27242 -0.00090 0.00010 -0.06113 -0.06102 -2.33344 D31 -2.24139 0.00078 0.00028 -0.03695 -0.03667 -2.27807 D32 0.87463 -0.00089 0.00009 -0.05681 -0.05672 0.81791 Item Value Threshold Converged? Maximum Force 0.003883 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.128742 0.001800 NO RMS Displacement 0.027913 0.001200 NO Predicted change in Energy=-1.466677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021174 -0.000045 -0.012749 2 6 0 -0.012074 0.015102 1.379294 3 6 0 1.153581 0.029637 2.122326 4 6 0 2.375941 -0.044601 1.480165 5 6 0 2.411420 -0.096802 0.098848 6 6 0 1.231448 -0.038696 -0.619068 7 7 0 1.391575 -0.007001 -2.088685 8 8 0 0.789624 0.841919 -2.698158 9 8 0 2.160978 -0.815547 -2.556271 10 1 0 3.342173 -0.169782 -0.444966 11 1 0 3.292267 -0.061643 2.050835 12 1 0 1.077793 0.086648 3.198602 13 7 0 -1.261124 0.003177 2.170569 14 8 0 -2.097262 -0.816795 1.882438 15 8 0 -1.322943 0.802241 3.077247 16 35 0 -1.610220 0.029174 -1.001854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392155 0.000000 3 C 2.437103 1.382410 0.000000 4 C 2.824347 2.390891 1.382768 0.000000 5 C 2.437073 2.743244 2.385919 1.382759 0.000000 6 C 1.392185 2.354292 2.743350 2.390958 1.382429 7 N 2.511059 3.741336 4.217889 3.702308 2.415253 8 O 2.928774 4.236975 4.901971 4.556392 3.366698 9 O 3.449106 4.571740 4.859882 4.115019 2.762059 10 H 3.395250 3.822706 3.379451 2.157639 1.080445 11 H 3.903980 3.372762 2.141826 1.079632 2.141817 12 H 3.395294 2.121983 1.080447 2.157647 3.379452 13 N 2.510849 1.478642 2.415331 3.702321 4.217772 14 O 2.927278 2.300698 3.367784 4.557154 4.901815 15 O 3.447657 2.284952 2.764409 4.116983 4.860515 16 Br 1.871964 2.867775 4.171221 4.696311 4.171450 6 7 8 9 10 6 C 0.000000 7 N 1.478655 0.000000 8 O 2.300719 1.206013 0.000000 9 O 2.284793 1.210109 2.155908 0.000000 10 H 2.121945 2.556001 3.551889 2.503965 0.000000 11 H 3.372814 4.555352 5.443581 4.803499 2.498641 12 H 3.822816 5.297418 5.951912 5.925016 4.297530 13 N 3.741222 5.017784 5.349164 5.892717 5.297290 14 O 4.235951 5.347669 5.662799 6.150995 5.951712 15 O 4.571086 5.891547 6.149781 6.818465 5.925716 16 Br 2.868137 3.192691 3.049139 4.165537 4.987574 11 12 13 14 15 11 H 0.000000 12 H 2.498651 0.000000 13 N 4.555426 2.556237 0.000000 14 O 5.444780 3.553796 1.206027 0.000000 15 O 4.806243 2.508053 1.210120 2.156019 0.000000 16 Br 5.775944 4.987238 3.191678 3.044998 4.161637 16 16 Br 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 -0.000017 0.060094 0.000200 2 6 0 -1.176084 0.805052 -0.000449 3 6 0 -1.189428 2.186932 -0.036365 4 6 0 0.003962 2.884439 0.000390 5 6 0 1.195358 2.183545 0.037074 6 6 0 1.178206 0.801693 0.001000 7 7 0 2.508609 0.158405 -0.050241 8 8 0 2.687904 -0.688239 -0.890190 9 8 0 3.330489 0.575808 0.733757 10 1 0 2.150933 2.685855 0.080926 11 1 0 0.005496 3.964070 0.000471 12 1 0 -2.143576 2.691962 -0.080072 13 7 0 -2.508145 0.165262 0.051176 14 8 0 -2.688207 -0.683565 0.888774 15 8 0 -3.327583 0.580655 -0.736453 16 35 0 -0.003112 -1.811867 0.000398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8623728 0.5734634 0.3657182 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 1124.7613736590 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= 2.98D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000082 -0.000135 0.001333 Ang= -0.15 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) = -3214.85441218 A.U. after 15 cycles NFock= 15 Conv=0.57D-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 0.000516832 -0.000042756 0.000341694 2 6 -0.000550733 -0.000260172 0.000437719 3 6 0.000531000 -0.000294279 -0.000028674 4 6 0.000157091 0.000017911 0.000120990 5 6 0.000239902 0.000280695 0.000454545 6 6 -0.000222524 0.000020227 -0.000657962 7 7 0.000015716 0.000195980 -0.000347224 8 8 0.000367163 -0.001397418 0.000725756 9 8 -0.001241424 0.000955289 -0.000212360 10 1 -0.000011094 0.000045227 0.000114860 11 1 0.000000133 0.000001091 -0.000005024 12 1 0.000083787 -0.000052350 -0.000048550 13 7 -0.000956969 0.000729658 -0.000779691 14 8 0.001106930 0.001068879 0.000459695 15 8 -0.000485663 -0.001281396 -0.000735088 16 35 0.000449854 0.000013415 0.000159313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397418 RMS 0.000554608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193765 RMS 0.000690352 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 5 7 6 8 9 DE= -6.42D-05 DEPred=-1.47D-04 R= 4.37D-01 Trust test= 4.37D-01 RLast= 1.48D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00331 0.00866 0.01788 0.01821 0.02161 Eigenvalues --- 0.02172 0.02188 0.02203 0.02205 0.02214 Eigenvalues --- 0.02252 0.11335 0.11792 0.15857 0.15999 Eigenvalues --- 0.16003 0.19464 0.21995 0.23550 0.24839 Eigenvalues --- 0.24998 0.24998 0.25000 0.25010 0.26209 Eigenvalues --- 0.26967 0.29046 0.32412 0.35428 0.35444 Eigenvalues --- 0.35526 0.36667 0.42780 0.43137 0.46746 Eigenvalues --- 0.47051 0.47299 0.48629 0.82665 0.88962 Eigenvalues --- 0.89335 0.89613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.49410638D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63592 0.36408 Iteration 1 RMS(Cart)= 0.00859895 RMS(Int)= 0.00002814 Iteration 2 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63079 -0.00096 -0.00113 -0.00070 -0.00184 2.62896 R2 2.63085 -0.00108 -0.00116 -0.00074 -0.00190 2.62894 R3 3.53750 -0.00047 0.00096 -0.00232 -0.00136 3.53614 R4 2.61238 0.00058 -0.00037 0.00111 0.00074 2.61312 R5 2.79423 -0.00029 0.00159 -0.00194 -0.00035 2.79388 R6 2.61305 0.00037 0.00074 0.00014 0.00088 2.61393 R7 2.04175 -0.00006 0.00019 -0.00021 -0.00002 2.04173 R8 2.61304 0.00038 0.00075 0.00014 0.00089 2.61393 R9 2.04021 0.00000 0.00000 0.00005 0.00004 2.04025 R10 2.61241 0.00057 -0.00037 0.00113 0.00075 2.61317 R11 2.04174 -0.00007 0.00019 -0.00022 -0.00003 2.04172 R12 2.79425 -0.00026 0.00159 -0.00192 -0.00033 2.79392 R13 2.27903 -0.00155 -0.00212 0.00079 -0.00133 2.27770 R14 2.28678 -0.00133 -0.00275 0.00138 -0.00138 2.28540 R15 2.27906 -0.00161 -0.00213 0.00078 -0.00136 2.27770 R16 2.28679 -0.00136 -0.00277 0.00136 -0.00141 2.28538 A1 2.01518 0.00100 0.00224 0.00082 0.00306 2.01824 A2 2.13378 -0.00032 -0.00107 -0.00031 -0.00138 2.13240 A3 2.13422 -0.00068 -0.00117 -0.00051 -0.00168 2.13254 A4 2.14489 -0.00034 -0.00080 -0.00033 -0.00113 2.14375 A5 2.12879 -0.00172 -0.00443 -0.00174 -0.00616 2.12263 A6 2.00946 0.00206 0.00524 0.00205 0.00730 2.01676 A7 2.08888 -0.00018 -0.00080 0.00020 -0.00060 2.08827 A8 2.06783 0.00017 0.00175 -0.00065 0.00111 2.06894 A9 2.12639 0.00001 -0.00094 0.00048 -0.00046 2.12593 A10 2.08131 0.00003 0.00110 -0.00022 0.00088 2.08219 A11 2.10094 -0.00001 -0.00055 0.00010 -0.00044 2.10050 A12 2.10094 -0.00002 -0.00056 0.00012 -0.00044 2.10050 A13 2.08896 -0.00023 -0.00082 0.00019 -0.00064 2.08832 A14 2.12640 0.00002 -0.00094 0.00044 -0.00050 2.12589 A15 2.06775 0.00021 0.00178 -0.00060 0.00118 2.06893 A16 2.14478 -0.00026 -0.00077 -0.00032 -0.00109 2.14369 A17 2.12904 -0.00193 -0.00449 -0.00196 -0.00644 2.12259 A18 2.00933 0.00219 0.00527 0.00226 0.00753 2.01686 A19 2.05252 -0.00055 -0.00267 0.00071 -0.00194 2.05058 A20 2.02480 0.00116 0.00083 0.00253 0.00338 2.02819 A21 2.20483 -0.00057 0.00209 -0.00336 -0.00125 2.20358 A22 2.05249 -0.00044 -0.00273 0.00084 -0.00189 2.05060 A23 2.02503 0.00100 0.00066 0.00247 0.00313 2.02817 A24 2.20500 -0.00058 0.00197 -0.00330 -0.00133 2.20367 D1 0.03106 -0.00010 -0.00102 -0.00224 -0.00326 0.02780 D2 -3.09972 -0.00010 -0.00293 -0.00030 -0.00325 -3.10297 D3 -3.11078 -0.00007 -0.00091 -0.00204 -0.00295 -3.11373 D4 0.04163 -0.00007 -0.00282 -0.00010 -0.00293 0.03869 D5 0.03095 -0.00009 -0.00099 -0.00219 -0.00318 0.02777 D6 -3.10012 -0.00005 -0.00269 -0.00009 -0.00279 -3.10291 D7 -3.11040 -0.00012 -0.00110 -0.00239 -0.00349 -3.11389 D8 0.04171 -0.00009 -0.00280 -0.00028 -0.00310 0.03861 D9 -0.06169 0.00019 0.00206 0.00439 0.00645 -0.05524 D10 3.09339 0.00007 0.00065 0.00183 0.00249 3.09588 D11 3.06977 0.00017 0.00382 0.00255 0.00636 3.07613 D12 -0.05833 0.00005 0.00241 0.00000 0.00240 -0.05593 D13 0.85009 0.00003 0.02031 -0.01714 0.00317 0.85326 D14 -2.32817 -0.00020 0.01789 -0.01700 0.00089 -2.32729 D15 -2.28148 0.00005 0.01856 -0.01534 0.00323 -2.27825 D16 0.82345 -0.00019 0.01614 -0.01520 0.00094 0.82439 D17 0.02956 -0.00009 -0.00097 -0.00208 -0.00305 0.02651 D18 -3.11200 -0.00010 -0.00098 -0.00213 -0.00311 -3.11512 D19 -3.12599 0.00003 0.00050 0.00055 0.00106 -3.12494 D20 0.01563 0.00003 0.00049 0.00051 0.00099 0.01662 D21 0.02958 -0.00009 -0.00097 -0.00212 -0.00309 0.02649 D22 -3.12589 0.00002 0.00046 0.00042 0.00088 -3.12501 D23 -3.11204 -0.00009 -0.00095 -0.00207 -0.00302 -3.11507 D24 0.01567 0.00003 0.00048 0.00046 0.00094 0.01662 D25 -0.06164 0.00019 0.00204 0.00438 0.00642 -0.05522 D26 3.07010 0.00013 0.00361 0.00239 0.00598 3.07608 D27 3.09336 0.00008 0.00067 0.00192 0.00260 3.09596 D28 -0.05809 0.00003 0.00224 -0.00007 0.00216 -0.05593 D29 0.85377 -0.00056 0.01492 -0.01530 -0.00038 0.85339 D30 -2.33344 0.00034 0.02222 -0.01811 0.00411 -2.32933 D31 -2.27807 -0.00052 0.01335 -0.01334 0.00002 -2.27805 D32 0.81791 0.00038 0.02065 -0.01614 0.00451 0.82242 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.026799 0.001800 NO RMS Displacement 0.008600 0.001200 NO Predicted change in Energy=-4.835749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015022 -0.000001 -0.009369 2 6 0 -0.008381 0.014927 1.381719 3 6 0 1.157152 0.025690 2.125735 4 6 0 2.379944 -0.044658 1.482955 5 6 0 2.416513 -0.092880 0.101049 6 6 0 1.235910 -0.038385 -0.616879 7 7 0 1.384495 -0.009415 -2.087589 8 8 0 0.775716 0.837458 -2.691708 9 8 0 2.146797 -0.818792 -2.563409 10 1 0 3.347995 -0.163514 -0.441799 11 1 0 3.296161 -0.061714 2.053842 12 1 0 1.081969 0.080423 3.202165 13 7 0 -1.263561 0.006665 2.162931 14 8 0 -2.096655 -0.813176 1.868676 15 8 0 -1.333960 0.804630 3.068954 16 35 0 -1.603070 0.029727 -0.998701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391184 0.000000 3 C 2.435841 1.382802 0.000000 4 C 2.822213 2.391212 1.383234 0.000000 5 C 2.435813 2.744422 2.387342 1.383231 0.000000 6 C 1.391178 2.354888 2.744493 2.391267 1.382828 7 N 2.505541 3.738555 4.219599 3.706878 2.421190 8 O 2.919169 4.228968 4.900226 4.558452 3.370050 9 O 3.444852 4.572080 4.866274 4.126343 2.774713 10 H 3.394645 3.823914 3.380506 2.157760 1.080431 11 H 3.901869 3.373073 2.142001 1.079656 2.141997 12 H 3.394673 2.123011 1.080439 2.157792 3.380526 13 N 2.505550 1.478458 2.421073 3.706768 4.219504 14 O 2.919161 2.298645 3.370020 4.558436 4.900206 15 O 3.444285 2.286385 2.775257 4.126714 4.866214 16 Br 1.871245 2.865249 4.169046 4.693459 4.169117 6 7 8 9 10 6 C 0.000000 7 N 1.478480 0.000000 8 O 2.298650 1.205307 0.000000 9 O 2.286422 1.209380 2.153947 0.000000 10 H 2.123019 2.566652 3.560991 2.524579 0.000000 11 H 3.373119 4.561650 5.448064 4.818010 2.498254 12 H 3.823991 5.299159 5.950178 5.931634 4.298005 13 N 3.738547 5.007931 5.330702 5.886443 5.299059 14 O 4.228981 5.330710 5.636684 6.135984 5.950174 15 O 4.571682 5.885796 6.134903 6.817234 5.931559 16 Br 2.865351 3.180056 3.029410 4.150879 4.986033 11 12 13 14 15 11 H 0.000000 12 H 2.498298 0.000000 13 N 4.561539 2.566507 0.000000 14 O 5.448068 3.560950 1.205309 0.000000 15 O 4.818613 2.525656 1.209373 2.153989 0.000000 16 Br 5.773114 4.985908 3.179892 3.029185 4.149543 16 16 Br 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 0.000023 0.066781 0.000155 2 6 0 -1.177193 0.808099 0.001195 3 6 0 -1.192631 2.190437 -0.031127 4 6 0 0.000843 2.888994 0.000061 5 6 0 1.193895 2.189723 0.031289 6 6 0 1.177694 0.807365 -0.000928 7 7 0 2.503494 0.154932 -0.050794 8 8 0 2.674349 -0.694608 -0.888562 9 8 0 3.329272 0.562821 0.732991 10 1 0 2.148586 2.693986 0.071468 11 1 0 0.001169 3.968649 -0.000003 12 1 0 -2.147043 2.695238 -0.071405 13 7 0 -2.503401 0.156542 0.051030 14 8 0 -2.674812 -0.692977 0.888709 15 8 0 -3.328190 0.563472 -0.734282 16 35 0 -0.000688 -1.804464 0.000102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8644187 0.5755052 0.3668483 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 1126.1068891496 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= 2.96D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000432 -0.000455 Ang= 0.07 deg. ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.85445247 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 -0.000114036 0.000001646 -0.000052695 2 6 -0.000259659 -0.000122782 0.000617732 3 6 0.000040921 0.000127067 -0.000162984 4 6 -0.000114825 0.000007584 -0.000067906 5 6 -0.000131102 -0.000126505 0.000081649 6 6 0.000360383 0.000056552 -0.000498054 7 7 0.000258721 0.000272531 0.000058141 8 8 0.000208672 -0.000225479 0.000034145 9 8 -0.000229889 0.000114869 0.000173461 10 1 0.000007277 0.000047527 -0.000022575 11 1 -0.000020422 -0.000000129 -0.000014912 12 1 -0.000016790 -0.000050474 0.000013502 13 7 -0.000002551 -0.000055054 -0.000050299 14 8 0.000189061 0.000146621 0.000269496 15 8 0.000101956 -0.000196799 -0.000197055 16 35 -0.000277718 0.000002825 -0.000181647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617732 RMS 0.000184807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606854 RMS 0.000199641 Search for a local minimum. Step number 10 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 5 7 6 8 9 10 DE= -4.03D-05 DEPred=-4.84D-05 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 6.0000D-01 7.4909D-02 Trust test= 8.33D-01 RLast= 2.50D-02 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00389 0.00866 0.01788 0.01828 0.02161 Eigenvalues --- 0.02172 0.02188 0.02200 0.02203 0.02213 Eigenvalues --- 0.02285 0.11487 0.11829 0.15857 0.16000 Eigenvalues --- 0.16003 0.19526 0.22029 0.23552 0.24758 Eigenvalues --- 0.24977 0.24999 0.25000 0.25033 0.26048 Eigenvalues --- 0.26913 0.30449 0.33306 0.35428 0.35461 Eigenvalues --- 0.35523 0.36668 0.42793 0.45227 0.46748 Eigenvalues --- 0.47050 0.48615 0.52500 0.81245 0.88963 Eigenvalues --- 0.89103 0.89612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.32016890D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68994 0.20410 0.10595 Iteration 1 RMS(Cart)= 0.00341697 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62896 0.00060 0.00024 0.00047 0.00071 2.62966 R2 2.62894 0.00061 0.00025 0.00048 0.00074 2.62968 R3 3.53614 0.00033 0.00070 0.00037 0.00107 3.53721 R4 2.61312 -0.00013 -0.00034 0.00016 -0.00018 2.61294 R5 2.79388 -0.00023 0.00057 -0.00116 -0.00059 2.79329 R6 2.61393 -0.00019 -0.00006 -0.00019 -0.00025 2.61369 R7 2.04173 0.00001 0.00006 -0.00003 0.00003 2.04176 R8 2.61393 -0.00020 -0.00006 -0.00019 -0.00025 2.61368 R9 2.04025 -0.00003 -0.00001 -0.00003 -0.00005 2.04021 R10 2.61317 -0.00015 -0.00034 0.00014 -0.00021 2.61296 R11 2.04172 0.00001 0.00006 -0.00003 0.00004 2.04175 R12 2.79392 -0.00024 0.00057 -0.00118 -0.00061 2.79331 R13 2.27770 -0.00029 -0.00020 -0.00011 -0.00031 2.27739 R14 2.28540 -0.00028 -0.00037 0.00002 -0.00036 2.28504 R15 2.27770 -0.00031 -0.00020 -0.00011 -0.00032 2.27739 R16 2.28538 -0.00027 -0.00037 0.00001 -0.00035 2.28503 A1 2.01824 -0.00021 -0.00030 0.00023 -0.00007 2.01817 A2 2.13240 0.00012 0.00012 -0.00012 0.00000 2.13240 A3 2.13254 0.00009 0.00018 -0.00011 0.00007 2.13261 A4 2.14375 -0.00009 0.00012 -0.00038 -0.00026 2.14350 A5 2.12263 0.00053 0.00062 0.00005 0.00067 2.12330 A6 2.01676 -0.00044 -0.00074 0.00034 -0.00040 2.01636 A7 2.08827 0.00014 -0.00005 0.00020 0.00016 2.08843 A8 2.06894 -0.00009 0.00017 -0.00018 -0.00001 2.06893 A9 2.12593 -0.00006 -0.00013 -0.00003 -0.00016 2.12578 A10 2.08219 0.00009 0.00005 0.00011 0.00016 2.08235 A11 2.10050 -0.00004 -0.00002 -0.00005 -0.00008 2.10042 A12 2.10050 -0.00005 -0.00003 -0.00006 -0.00008 2.10041 A13 2.08832 0.00013 -0.00004 0.00019 0.00015 2.08847 A14 2.12589 -0.00005 -0.00012 -0.00002 -0.00014 2.12575 A15 2.06893 -0.00008 0.00015 -0.00017 -0.00002 2.06891 A16 2.14369 -0.00007 0.00011 -0.00036 -0.00024 2.14344 A17 2.12259 0.00053 0.00069 0.00008 0.00077 2.12336 A18 2.01686 -0.00046 -0.00080 0.00029 -0.00051 2.01635 A19 2.05058 0.00027 -0.00017 0.00070 0.00053 2.05111 A20 2.02819 -0.00023 -0.00081 0.00044 -0.00036 2.02783 A21 2.20358 -0.00004 0.00100 -0.00111 -0.00011 2.20347 A22 2.05060 0.00028 -0.00021 0.00069 0.00048 2.05108 A23 2.02817 -0.00024 -0.00078 0.00044 -0.00034 2.02783 A24 2.20367 -0.00005 0.00099 -0.00115 -0.00017 2.20350 D1 0.02780 0.00003 0.00071 0.00001 0.00072 0.02852 D2 -3.10297 -0.00001 0.00015 -0.00102 -0.00087 -3.10384 D3 -3.11373 0.00003 0.00065 -0.00007 0.00058 -3.11315 D4 0.03869 -0.00001 0.00009 -0.00110 -0.00101 0.03768 D5 0.02777 0.00003 0.00070 0.00002 0.00072 0.02849 D6 -3.10291 -0.00001 0.00008 -0.00105 -0.00097 -3.10389 D7 -3.11389 0.00003 0.00076 0.00010 0.00086 -3.11303 D8 0.03861 -0.00001 0.00015 -0.00098 -0.00083 0.03778 D9 -0.05524 -0.00006 -0.00140 -0.00003 -0.00143 -0.05668 D10 3.09588 -0.00001 -0.00058 0.00046 -0.00012 3.09576 D11 3.07613 -0.00002 -0.00086 0.00094 0.00008 3.07620 D12 -0.05593 0.00003 -0.00004 0.00143 0.00139 -0.05455 D13 0.85326 0.00017 0.00493 0.00288 0.00781 0.86106 D14 -2.32729 -0.00001 0.00493 0.00220 0.00713 -2.32015 D15 -2.27825 0.00013 0.00440 0.00192 0.00632 -2.27193 D16 0.82439 -0.00005 0.00441 0.00124 0.00565 0.83004 D17 0.02651 0.00003 0.00066 0.00002 0.00069 0.02720 D18 -3.11512 0.00004 0.00068 0.00004 0.00072 -3.11439 D19 -3.12494 -0.00002 -0.00018 -0.00048 -0.00066 -3.12560 D20 0.01662 -0.00002 -0.00017 -0.00047 -0.00063 0.01599 D21 0.02649 0.00004 0.00068 0.00004 0.00071 0.02720 D22 -3.12501 -0.00002 -0.00014 -0.00046 -0.00060 -3.12561 D23 -3.11507 0.00003 0.00066 0.00002 0.00068 -3.11439 D24 0.01662 -0.00002 -0.00015 -0.00048 -0.00063 0.01599 D25 -0.05522 -0.00006 -0.00140 -0.00005 -0.00144 -0.05667 D26 3.07608 -0.00002 -0.00080 0.00097 0.00016 3.07624 D27 3.09596 -0.00001 -0.00061 0.00043 -0.00018 3.09578 D28 -0.05593 0.00003 -0.00002 0.00144 0.00143 -0.05450 D29 0.85339 0.00003 0.00446 0.00255 0.00701 0.86040 D30 -2.32933 0.00012 0.00519 0.00333 0.00852 -2.32081 D31 -2.27805 0.00000 0.00388 0.00156 0.00544 -2.27261 D32 0.82242 0.00008 0.00461 0.00233 0.00694 0.82936 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.013315 0.001800 NO RMS Displacement 0.003416 0.001200 NO Predicted change in Energy=-4.090633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015532 0.000214 -0.009766 2 6 0 -0.008927 0.014097 1.381706 3 6 0 1.156693 0.025594 2.125398 4 6 0 2.379348 -0.044606 1.482622 5 6 0 2.416082 -0.092616 0.100845 6 6 0 1.235819 -0.037223 -0.617364 7 7 0 1.385564 -0.008366 -2.087633 8 8 0 0.782762 0.842242 -2.692169 9 8 0 2.141918 -0.823256 -2.563054 10 1 0 3.347756 -0.162589 -0.441796 11 1 0 3.295522 -0.061747 2.053529 12 1 0 1.081698 0.079544 3.201894 13 7 0 -1.263345 0.005861 2.163548 14 8 0 -2.093847 -0.818412 1.875085 15 8 0 -1.335449 0.808403 3.065133 16 35 0 -1.604059 0.029845 -0.999404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391557 0.000000 3 C 2.435914 1.382707 0.000000 4 C 2.822176 2.391126 1.383103 0.000000 5 C 2.435898 2.744569 2.387226 1.383098 0.000000 6 C 1.391566 2.355485 2.744622 2.391161 1.382719 7 N 2.506127 3.739174 4.219380 3.706162 2.420435 8 O 2.922597 4.231909 4.900581 4.556804 3.367881 9 O 3.442669 4.570386 4.865470 4.126761 2.775853 10 H 3.394829 3.824094 3.380334 2.157572 1.080450 11 H 3.901807 3.372903 2.141818 1.079631 2.141808 12 H 3.394844 2.122929 1.080453 2.157593 3.380344 13 N 2.506066 1.478144 2.420419 3.706133 4.219316 14 O 2.922705 2.298562 3.367641 4.556563 4.900425 15 O 3.442435 2.285719 2.776087 4.126945 4.865472 16 Br 1.871812 2.866075 4.169671 4.693988 4.169782 6 7 8 9 10 6 C 0.000000 7 N 1.478157 0.000000 8 O 2.298594 1.205143 0.000000 9 O 2.285732 1.209191 2.153569 0.000000 10 H 2.122927 2.565690 3.557114 2.527898 0.000000 11 H 3.372928 4.560703 5.445439 4.819080 2.497907 12 H 3.824150 5.298978 5.950719 5.930745 4.297688 13 N 3.739138 5.008939 5.335174 5.884218 5.298910 14 O 4.231930 5.335317 5.647341 6.135047 5.950553 15 O 4.570262 5.884048 6.134696 6.814021 5.930749 16 Br 2.866246 3.181752 3.036834 4.147906 4.986826 11 12 13 14 15 11 H 0.000000 12 H 2.497943 0.000000 13 N 4.560696 2.565701 0.000000 14 O 5.445152 3.556801 1.205143 0.000000 15 O 4.819377 2.528347 1.209185 2.153581 0.000000 16 Br 5.773620 4.986649 3.181341 3.036794 4.147140 16 16 Br 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 0.000058 0.066291 -0.000043 2 6 0 -1.177573 0.807651 0.001641 3 6 0 -1.192869 2.189878 -0.031438 4 6 0 0.000428 2.888467 0.000004 5 6 0 1.193529 2.189551 0.031427 6 6 0 1.177910 0.807317 -0.001692 7 7 0 2.504051 0.156268 -0.051014 8 8 0 2.678721 -0.688466 -0.892610 9 8 0 3.326156 0.559520 0.738715 10 1 0 2.148054 2.694197 0.071262 11 1 0 0.000581 3.968099 0.000017 12 1 0 -2.147270 2.694766 -0.071265 13 7 0 -2.503849 0.156908 0.050995 14 8 0 -2.678878 -0.687292 0.893052 15 8 0 -3.325663 0.559862 -0.739182 16 35 0 -0.000410 -1.805521 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8639460 0.5750506 0.3668392 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 1125.8258658850 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= 2.96D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000211 -0.000061 Ang= -0.03 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) = -3214.85445590 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.000033503 -0.000005117 0.000021689 2 6 -0.000138141 -0.000004071 0.000108543 3 6 0.000018673 -0.000000211 -0.000055155 4 6 -0.000017060 0.000000615 -0.000007753 5 6 -0.000043140 0.000003521 0.000034816 6 6 0.000032193 0.000006187 -0.000171271 7 7 -0.000045945 0.000039436 0.000029360 8 8 -0.000048108 0.000049318 0.000068434 9 8 0.000050048 -0.000029581 0.000078341 10 1 0.000003698 0.000013621 -0.000016595 11 1 -0.000003851 0.000000085 -0.000002229 12 1 -0.000012795 -0.000014042 0.000009391 13 7 0.000004129 -0.000040304 -0.000054663 14 8 0.000037897 -0.000049497 -0.000067276 15 8 0.000091862 0.000027700 0.000014490 16 35 0.000037037 0.000002340 0.000009878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171271 RMS 0.000049600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179182 RMS 0.000043653 Search for a local minimum. Step number 11 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 5 7 6 8 9 10 11 DE= -3.43D-06 DEPred=-4.09D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 6.0000D-01 6.0493D-02 Trust test= 8.38D-01 RLast= 2.02D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 0 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00410 0.00866 0.01788 0.01811 0.02162 Eigenvalues --- 0.02172 0.02188 0.02193 0.02203 0.02214 Eigenvalues --- 0.02286 0.11481 0.11859 0.15835 0.16000 Eigenvalues --- 0.16003 0.19695 0.22026 0.23545 0.24126 Eigenvalues --- 0.24954 0.24999 0.25000 0.25034 0.26308 Eigenvalues --- 0.26857 0.31688 0.32579 0.35428 0.35444 Eigenvalues --- 0.35521 0.36669 0.42787 0.45336 0.46744 Eigenvalues --- 0.47050 0.48596 0.54054 0.82401 0.88962 Eigenvalues --- 0.89026 0.89612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.42702797D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86899 0.09239 0.03120 0.00742 Iteration 1 RMS(Cart)= 0.00056710 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62966 -0.00003 -0.00004 0.00005 0.00000 2.62967 R2 2.62968 -0.00005 -0.00005 0.00002 -0.00002 2.62966 R3 3.53721 -0.00004 -0.00007 -0.00006 -0.00012 3.53709 R4 2.61294 -0.00003 -0.00001 -0.00004 -0.00006 2.61288 R5 2.79329 -0.00017 0.00012 -0.00059 -0.00047 2.79282 R6 2.61369 -0.00002 0.00001 -0.00009 -0.00008 2.61361 R7 2.04176 0.00001 0.00000 0.00002 0.00002 2.04178 R8 2.61368 -0.00002 0.00001 -0.00009 -0.00007 2.61360 R9 2.04021 0.00000 0.00000 -0.00002 -0.00001 2.04019 R10 2.61296 -0.00004 -0.00001 -0.00006 -0.00007 2.61289 R11 2.04175 0.00001 0.00000 0.00002 0.00002 2.04178 R12 2.79331 -0.00018 0.00013 -0.00061 -0.00049 2.79282 R13 2.27739 0.00001 0.00005 -0.00002 0.00002 2.27741 R14 2.28504 0.00003 0.00004 0.00001 0.00006 2.28510 R15 2.27739 0.00001 0.00005 -0.00003 0.00002 2.27741 R16 2.28503 0.00003 0.00004 0.00002 0.00006 2.28509 A1 2.01817 0.00003 -0.00006 0.00013 0.00006 2.01824 A2 2.13240 0.00001 0.00003 0.00000 0.00003 2.13243 A3 2.13261 -0.00003 0.00003 -0.00013 -0.00010 2.13251 A4 2.14350 -0.00002 0.00006 -0.00015 -0.00009 2.14340 A5 2.12330 0.00000 0.00006 0.00007 0.00013 2.12343 A6 2.01636 0.00002 -0.00012 0.00008 -0.00004 2.01632 A7 2.08843 0.00001 -0.00001 0.00007 0.00006 2.08849 A8 2.06893 -0.00001 -0.00001 -0.00011 -0.00011 2.06881 A9 2.12578 0.00001 0.00002 0.00003 0.00005 2.12583 A10 2.08235 0.00000 -0.00003 0.00002 -0.00002 2.08233 A11 2.10042 0.00000 0.00002 -0.00001 0.00001 2.10043 A12 2.10041 0.00000 0.00002 -0.00001 0.00001 2.10042 A13 2.08847 0.00000 -0.00001 0.00005 0.00004 2.08851 A14 2.12575 0.00001 0.00002 0.00005 0.00007 2.12582 A15 2.06891 -0.00001 -0.00001 -0.00010 -0.00011 2.06880 A16 2.14344 -0.00001 0.00006 -0.00012 -0.00006 2.14338 A17 2.12336 -0.00001 0.00006 0.00002 0.00008 2.12344 A18 2.01635 0.00002 -0.00012 0.00010 -0.00002 2.01633 A19 2.05111 -0.00005 -0.00005 0.00000 -0.00005 2.05106 A20 2.02783 -0.00009 -0.00007 -0.00025 -0.00032 2.02751 A21 2.20347 0.00014 0.00011 0.00026 0.00036 2.20383 A22 2.05108 -0.00004 -0.00005 0.00002 -0.00003 2.05105 A23 2.02783 -0.00010 -0.00006 -0.00025 -0.00032 2.02751 A24 2.20350 0.00014 0.00011 0.00023 0.00034 2.20384 D1 0.02852 0.00000 0.00001 0.00004 0.00005 0.02857 D2 -3.10384 0.00000 0.00018 -0.00033 -0.00015 -3.10399 D3 -3.11315 0.00000 0.00002 0.00014 0.00016 -3.11299 D4 0.03768 0.00000 0.00019 -0.00024 -0.00005 0.03763 D5 0.02849 0.00000 0.00001 0.00006 0.00007 0.02856 D6 -3.10389 0.00000 0.00018 -0.00029 -0.00011 -3.10399 D7 -3.11303 0.00000 0.00000 -0.00004 -0.00004 -3.11307 D8 0.03778 0.00000 0.00017 -0.00038 -0.00021 0.03757 D9 -0.05668 0.00000 -0.00002 -0.00010 -0.00012 -0.05680 D10 3.09576 0.00000 -0.00007 0.00005 -0.00002 3.09574 D11 3.07620 0.00000 -0.00018 0.00025 0.00007 3.07628 D12 -0.05455 0.00000 -0.00023 0.00040 0.00018 -0.05437 D13 0.86106 0.00000 -0.00073 -0.00008 -0.00082 0.86025 D14 -2.32015 -0.00001 -0.00060 -0.00038 -0.00099 -2.32114 D15 -2.27193 0.00000 -0.00057 -0.00043 -0.00101 -2.27293 D16 0.83004 -0.00002 -0.00045 -0.00073 -0.00118 0.82887 D17 0.02720 0.00000 0.00001 0.00006 0.00007 0.02727 D18 -3.11439 0.00000 0.00001 0.00006 0.00007 -3.11433 D19 -3.12560 0.00000 0.00006 -0.00009 -0.00004 -3.12564 D20 0.01599 0.00000 0.00005 -0.00010 -0.00004 0.01595 D21 0.02720 0.00000 0.00001 0.00004 0.00005 0.02725 D22 -3.12561 0.00000 0.00005 -0.00010 -0.00004 -3.12565 D23 -3.11439 0.00000 0.00001 0.00004 0.00005 -3.11433 D24 0.01599 0.00000 0.00006 -0.00010 -0.00004 0.01595 D25 -0.05667 0.00000 -0.00002 -0.00010 -0.00012 -0.05678 D26 3.07624 0.00000 -0.00018 0.00022 0.00004 3.07628 D27 3.09578 0.00000 -0.00006 0.00003 -0.00003 3.09575 D28 -0.05450 0.00000 -0.00022 0.00036 0.00013 -0.05437 D29 0.86040 -0.00001 -0.00060 -0.00036 -0.00096 0.85944 D30 -2.32081 -0.00001 -0.00082 -0.00027 -0.00109 -2.32191 D31 -2.27261 -0.00001 -0.00044 -0.00068 -0.00112 -2.27373 D32 0.82936 -0.00001 -0.00066 -0.00059 -0.00125 0.82811 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-2.335545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015591 0.000180 -0.009816 2 6 0 -0.009048 0.014028 1.381659 3 6 0 1.156582 0.025608 2.125278 4 6 0 2.379210 -0.044606 1.482538 5 6 0 2.415940 -0.092637 0.100801 6 6 0 1.235739 -0.037194 -0.617435 7 7 0 1.385536 -0.008435 -2.087440 8 8 0 0.781867 0.841474 -2.692119 9 8 0 2.142971 -0.822683 -2.562316 10 1 0 3.347589 -0.162585 -0.441912 11 1 0 3.295374 -0.061740 2.053448 12 1 0 1.081513 0.079542 3.201781 13 7 0 -1.263190 0.005920 2.163479 14 8 0 -2.094157 -0.817710 1.874473 15 8 0 -1.334350 0.807881 3.065699 16 35 0 -1.603982 0.029941 -0.999544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391559 0.000000 3 C 2.435829 1.382677 0.000000 4 C 2.822091 2.391106 1.383063 0.000000 5 C 2.435815 2.744547 2.387147 1.383059 0.000000 6 C 1.391554 2.355524 2.744573 2.391122 1.382682 7 N 2.505944 3.738986 4.219073 3.705866 2.420170 8 O 2.922065 4.231534 4.900343 4.556798 3.367962 9 O 3.442636 4.570143 4.864781 4.125779 2.774828 10 H 3.394728 3.824084 3.380295 2.157588 1.080463 11 H 3.901715 3.372869 2.141779 1.079624 2.141772 12 H 3.394744 2.122842 1.080464 2.157597 3.380298 13 N 2.505943 1.477898 2.420154 3.705848 4.219047 14 O 2.922316 2.298333 3.367698 4.556568 4.900268 15 O 3.442427 2.285306 2.775083 4.125974 4.864795 16 Br 1.871747 2.866042 4.169562 4.693837 4.169600 6 7 8 9 10 6 C 0.000000 7 N 1.477898 0.000000 8 O 2.298342 1.205155 0.000000 9 O 2.285306 1.209220 2.153804 0.000000 10 H 2.122838 2.565381 3.557317 2.526450 0.000000 11 H 3.372879 4.560403 5.445542 4.817919 2.497943 12 H 3.824110 5.298682 5.950495 5.930052 4.297700 13 N 3.738983 5.008620 5.334533 5.884017 5.298655 14 O 4.231669 5.334787 5.646076 6.135012 5.950415 15 O 4.570009 5.883791 6.134491 6.813593 5.930067 16 Br 2.866101 3.181542 3.035732 4.148359 4.986590 11 12 13 14 15 11 H 0.000000 12 H 2.497961 0.000000 13 N 4.560394 2.565370 0.000000 14 O 5.445233 3.556921 1.205155 0.000000 15 O 4.818219 2.526932 1.209217 2.153805 0.000000 16 Br 5.773461 4.986530 3.181420 3.036241 4.147782 16 16 Br 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 0.000030 0.066172 0.000014 2 6 0 -1.177688 0.807397 0.001744 3 6 0 -1.193018 2.189591 -0.031457 4 6 0 0.000185 2.888263 -0.000049 5 6 0 1.193301 2.189451 0.031386 6 6 0 1.177833 0.807252 -0.001747 7 7 0 2.503826 0.156481 -0.050984 8 8 0 2.678215 -0.689064 -0.891840 9 8 0 3.326016 0.561008 0.738051 10 1 0 2.147839 2.694105 0.071158 11 1 0 0.000253 3.967887 -0.000072 12 1 0 -2.147501 2.694351 -0.071258 13 7 0 -2.503756 0.156782 0.051011 14 8 0 -2.678504 -0.688100 0.892460 15 8 0 -3.325644 0.560802 -0.738592 16 35 0 -0.000160 -1.805575 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8639811 0.5751712 0.3668581 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 1125.8891852169 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= 2.96D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000012 -0.000041 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) = -3214.85445613 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 0.000022880 0.000002412 0.000020891 2 6 -0.000060743 0.000002654 0.000018298 3 6 0.000025422 -0.000013635 -0.000008863 4 6 0.000009730 0.000000050 0.000006646 5 6 0.000006240 0.000012049 0.000025695 6 6 -0.000007753 -0.000001549 -0.000064285 7 7 -0.000010862 0.000042463 0.000045208 8 8 0.000012737 -0.000004061 -0.000005420 9 8 0.000002901 0.000018817 -0.000029471 10 1 -0.000001264 0.000013227 -0.000000121 11 1 0.000000621 0.000000277 0.000000619 12 1 -0.000000813 -0.000012864 -0.000000793 13 7 0.000031619 -0.000043891 -0.000029910 14 8 0.000002548 0.000004121 0.000002869 15 8 -0.000022743 -0.000016895 0.000014657 16 35 -0.000010518 -0.000003173 0.000003981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064285 RMS 0.000021331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033412 RMS 0.000010984 Search for a local minimum. Step number 12 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 5 7 6 8 9 10 11 12 DE= -2.29D-07 DEPred=-2.34D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 3.20D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 0 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00407 0.00869 0.01788 0.01834 0.02169 Eigenvalues --- 0.02172 0.02188 0.02192 0.02203 0.02214 Eigenvalues --- 0.02286 0.11443 0.11981 0.15747 0.16000 Eigenvalues --- 0.16003 0.19702 0.20812 0.22548 0.23553 Eigenvalues --- 0.24927 0.24999 0.25007 0.25026 0.26353 Eigenvalues --- 0.26943 0.31691 0.35410 0.35428 0.35519 Eigenvalues --- 0.36595 0.38479 0.42942 0.45478 0.46841 Eigenvalues --- 0.47056 0.50359 0.54160 0.81831 0.88953 Eigenvalues --- 0.88986 0.89613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.54875219D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98413 0.06172 -0.02094 -0.01490 -0.01001 Iteration 1 RMS(Cart)= 0.00017732 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62967 0.00000 0.00002 0.00000 0.00002 2.62969 R2 2.62966 0.00002 0.00002 0.00004 0.00006 2.62971 R3 3.53709 0.00001 -0.00001 0.00004 0.00003 3.53712 R4 2.61288 0.00002 0.00002 0.00002 0.00004 2.61292 R5 2.79282 -0.00002 -0.00007 -0.00003 -0.00010 2.79272 R6 2.61361 0.00000 -0.00001 -0.00001 -0.00001 2.61360 R7 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R8 2.61360 0.00000 -0.00001 0.00000 -0.00001 2.61359 R9 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R10 2.61289 0.00002 0.00002 0.00003 0.00005 2.61294 R11 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R12 2.79282 -0.00001 -0.00007 -0.00001 -0.00008 2.79274 R13 2.27741 -0.00002 0.00001 -0.00003 -0.00001 2.27740 R14 2.28510 0.00001 0.00002 0.00000 0.00003 2.28512 R15 2.27741 -0.00002 0.00001 -0.00002 -0.00001 2.27740 R16 2.28509 0.00001 0.00002 0.00000 0.00003 2.28512 A1 2.01824 0.00002 0.00001 0.00007 0.00008 2.01831 A2 2.13243 -0.00003 -0.00001 -0.00008 -0.00009 2.13234 A3 2.13251 0.00001 0.00000 0.00002 0.00001 2.13253 A4 2.14340 -0.00001 -0.00002 -0.00005 -0.00007 2.14333 A5 2.12343 -0.00001 0.00000 0.00001 0.00001 2.12344 A6 2.01632 0.00002 0.00002 0.00004 0.00006 2.01638 A7 2.08849 0.00001 0.00001 0.00004 0.00005 2.08854 A8 2.06881 0.00000 -0.00002 -0.00002 -0.00004 2.06877 A9 2.12583 0.00000 0.00001 -0.00001 -0.00001 2.12582 A10 2.08233 0.00000 0.00000 -0.00002 -0.00002 2.08231 A11 2.10043 0.00000 0.00000 0.00001 0.00001 2.10044 A12 2.10042 0.00000 0.00000 0.00001 0.00001 2.10044 A13 2.08851 0.00001 0.00001 0.00005 0.00006 2.08857 A14 2.12582 0.00000 0.00001 -0.00002 -0.00001 2.12581 A15 2.06880 -0.00001 -0.00002 -0.00003 -0.00005 2.06875 A16 2.14338 -0.00002 -0.00002 -0.00008 -0.00009 2.14329 A17 2.12344 0.00001 0.00000 0.00010 0.00009 2.12353 A18 2.01633 0.00001 0.00002 -0.00002 0.00000 2.01633 A19 2.05106 0.00002 0.00005 0.00003 0.00008 2.05114 A20 2.02751 0.00002 0.00005 -0.00002 0.00003 2.02754 A21 2.20383 -0.00003 -0.00010 0.00000 -0.00010 2.20373 A22 2.05105 0.00001 0.00005 -0.00001 0.00004 2.05109 A23 2.02751 0.00002 0.00005 -0.00002 0.00003 2.02754 A24 2.20384 -0.00002 -0.00010 0.00003 -0.00007 2.20377 D1 0.02857 0.00000 -0.00002 0.00000 -0.00002 0.02854 D2 -3.10399 0.00000 -0.00004 0.00012 0.00008 -3.10391 D3 -3.11299 0.00000 -0.00002 -0.00013 -0.00015 -3.11314 D4 0.03763 0.00000 -0.00004 -0.00001 -0.00005 0.03759 D5 0.02856 0.00000 -0.00002 -0.00002 -0.00004 0.02851 D6 -3.10399 0.00000 -0.00004 0.00004 0.00001 -3.10399 D7 -3.11307 0.00000 -0.00002 0.00010 0.00008 -3.11298 D8 0.03757 0.00000 -0.00004 0.00017 0.00013 0.03770 D9 -0.05680 0.00000 0.00004 0.00003 0.00007 -0.05673 D10 3.09574 0.00000 0.00004 -0.00001 0.00003 3.09577 D11 3.07628 0.00000 0.00006 -0.00009 -0.00003 3.07625 D12 -0.05437 0.00000 0.00005 -0.00012 -0.00006 -0.05444 D13 0.86025 -0.00001 -0.00011 -0.00043 -0.00054 0.85971 D14 -2.32114 0.00000 -0.00013 -0.00036 -0.00049 -2.32163 D15 -2.27293 -0.00001 -0.00012 -0.00032 -0.00044 -2.27337 D16 0.82887 0.00001 -0.00014 -0.00025 -0.00039 0.82847 D17 0.02727 0.00000 -0.00002 -0.00002 -0.00004 0.02722 D18 -3.11433 0.00000 -0.00002 -0.00001 -0.00003 -3.11436 D19 -3.12564 0.00000 -0.00002 0.00001 -0.00001 -3.12565 D20 0.01595 0.00000 -0.00002 0.00002 0.00000 0.01595 D21 0.02725 0.00000 -0.00002 0.00001 -0.00001 0.02724 D22 -3.12565 0.00000 -0.00002 0.00004 0.00002 -3.12563 D23 -3.11433 0.00000 -0.00002 -0.00001 -0.00003 -3.11436 D24 0.01595 0.00000 -0.00002 0.00003 0.00001 0.01596 D25 -0.05678 0.00000 0.00004 0.00002 0.00006 -0.05672 D26 3.07628 0.00000 0.00006 -0.00004 0.00002 3.07630 D27 3.09575 0.00000 0.00004 -0.00001 0.00003 3.09578 D28 -0.05437 0.00000 0.00006 -0.00007 -0.00002 -0.05439 D29 0.85944 0.00000 -0.00008 -0.00008 -0.00016 0.85928 D30 -2.32191 0.00000 -0.00010 0.00002 -0.00009 -2.32199 D31 -2.27373 0.00000 -0.00010 -0.00002 -0.00011 -2.27385 D32 0.82811 0.00001 -0.00012 0.00008 -0.00004 0.82807 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.652997D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3916 -DE/DX = 0.0 ! ! R3 R(1,16) 1.8717 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3827 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4779 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0805 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0796 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3827 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0805 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4779 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2052 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2092 -DE/DX = 0.0 ! ! R15 R(13,14) 1.2052 -DE/DX = 0.0 ! ! R16 R(13,15) 1.2092 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.6365 -DE/DX = 0.0 ! ! A2 A(2,1,16) 122.1794 -DE/DX = 0.0 ! ! A3 A(6,1,16) 122.1841 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.808 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.6637 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.5265 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6615 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.5343 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.801 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3089 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.3458 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.3454 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6627 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.8006 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.5336 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.8068 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.664 -DE/DX = 0.0 ! ! A18 A(5,6,7) 115.5274 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.5173 -DE/DX = 0.0 ! ! A20 A(6,7,9) 116.1677 -DE/DX = 0.0 ! ! A21 A(8,7,9) 126.2703 -DE/DX = 0.0 ! ! A22 A(2,13,14) 117.5166 -DE/DX = 0.0 ! ! A23 A(2,13,15) 116.1679 -DE/DX = 0.0 ! ! A24 A(14,13,15) 126.2707 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.6369 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -177.8456 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -178.3613 -DE/DX = 0.0 ! ! D4 D(16,1,2,13) 2.1563 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6362 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -177.8457 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -178.3656 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 2.1524 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -3.2542 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 177.3729 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 176.2577 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -3.1152 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 49.2885 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -132.9915 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) -130.2295 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) 47.4906 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.5623 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -178.4379 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.0859 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) 0.9139 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.5616 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -179.0865 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.4382 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 0.9137 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -3.2534 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 176.258 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 177.3735 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) -3.1151 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 49.2421 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -133.0355 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -130.2754 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 47.447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015591 0.000180 -0.009816 2 6 0 -0.009048 0.014028 1.381659 3 6 0 1.156582 0.025608 2.125278 4 6 0 2.379210 -0.044606 1.482538 5 6 0 2.415940 -0.092637 0.100801 6 6 0 1.235739 -0.037194 -0.617435 7 7 0 1.385536 -0.008435 -2.087440 8 8 0 0.781867 0.841474 -2.692119 9 8 0 2.142971 -0.822683 -2.562316 10 1 0 3.347589 -0.162585 -0.441912 11 1 0 3.295374 -0.061740 2.053448 12 1 0 1.081513 0.079542 3.201781 13 7 0 -1.263190 0.005920 2.163479 14 8 0 -2.094157 -0.817710 1.874473 15 8 0 -1.334350 0.807881 3.065699 16 35 0 -1.603982 0.029941 -0.999544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391559 0.000000 3 C 2.435829 1.382677 0.000000 4 C 2.822091 2.391106 1.383063 0.000000 5 C 2.435815 2.744547 2.387147 1.383059 0.000000 6 C 1.391554 2.355524 2.744573 2.391122 1.382682 7 N 2.505944 3.738986 4.219073 3.705866 2.420170 8 O 2.922065 4.231534 4.900343 4.556798 3.367962 9 O 3.442636 4.570143 4.864781 4.125779 2.774828 10 H 3.394728 3.824084 3.380295 2.157588 1.080463 11 H 3.901715 3.372869 2.141779 1.079624 2.141772 12 H 3.394744 2.122842 1.080464 2.157597 3.380298 13 N 2.505943 1.477898 2.420154 3.705848 4.219047 14 O 2.922316 2.298333 3.367698 4.556568 4.900268 15 O 3.442427 2.285306 2.775083 4.125974 4.864795 16 Br 1.871747 2.866042 4.169562 4.693837 4.169600 6 7 8 9 10 6 C 0.000000 7 N 1.477898 0.000000 8 O 2.298342 1.205155 0.000000 9 O 2.285306 1.209220 2.153804 0.000000 10 H 2.122838 2.565381 3.557317 2.526450 0.000000 11 H 3.372879 4.560403 5.445542 4.817919 2.497943 12 H 3.824110 5.298682 5.950495 5.930052 4.297700 13 N 3.738983 5.008620 5.334533 5.884017 5.298655 14 O 4.231669 5.334787 5.646076 6.135012 5.950415 15 O 4.570009 5.883791 6.134491 6.813593 5.930067 16 Br 2.866101 3.181542 3.035732 4.148359 4.986590 11 12 13 14 15 11 H 0.000000 12 H 2.497961 0.000000 13 N 4.560394 2.565370 0.000000 14 O 5.445233 3.556921 1.205155 0.000000 15 O 4.818219 2.526932 1.209217 2.153805 0.000000 16 Br 5.773461 4.986530 3.181420 3.036241 4.147782 16 16 Br 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 0.000030 0.066172 0.000014 2 6 0 -1.177688 0.807397 0.001744 3 6 0 -1.193018 2.189591 -0.031457 4 6 0 0.000185 2.888263 -0.000049 5 6 0 1.193301 2.189451 0.031386 6 6 0 1.177833 0.807252 -0.001747 7 7 0 2.503826 0.156481 -0.050984 8 8 0 2.678215 -0.689064 -0.891840 9 8 0 3.326016 0.561008 0.738051 10 1 0 2.147839 2.694105 0.071158 11 1 0 0.000253 3.967887 -0.000072 12 1 0 -2.147501 2.694351 -0.071258 13 7 0 -2.503756 0.156782 0.051011 14 8 0 -2.678504 -0.688100 0.892460 15 8 0 -3.325644 0.560802 -0.738592 16 35 0 -0.000160 -1.805575 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8639811 0.5751712 0.3668581 ********************************************************************** 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 -- -485.41197 -63.39965 -57.22038 -57.21777 -57.21746 Alpha occ. eigenvalues -- -19.68836 -19.68836 -19.68638 -19.68638 -15.02685 Alpha occ. eigenvalues -- -15.02684 -10.66790 -10.65189 -10.65186 -10.61034 Alpha occ. eigenvalues -- -10.61030 -10.60253 -9.06403 -6.88796 -6.87804 Alpha occ. eigenvalues -- -6.87701 -2.92188 -2.91848 -2.91748 -2.90834 Alpha occ. eigenvalues -- -2.90832 -1.40228 -1.40213 -1.21585 -1.21578 Alpha occ. eigenvalues -- -1.05800 -0.96837 -0.95662 -0.89739 -0.83129 Alpha occ. eigenvalues -- -0.82768 -0.73666 -0.71492 -0.68314 -0.67151 Alpha occ. eigenvalues -- -0.64840 -0.64126 -0.63342 -0.62659 -0.61572 Alpha occ. eigenvalues -- -0.58192 -0.54146 -0.52393 -0.50586 -0.48280 Alpha occ. eigenvalues -- -0.43211 -0.42932 -0.41743 -0.41662 -0.40911 Alpha occ. eigenvalues -- -0.40737 -0.40419 -0.36710 -0.36542 -0.34391 Alpha virt. eigenvalues -- -0.06950 -0.06353 -0.01552 -0.00618 0.00262 Alpha virt. eigenvalues -- 0.05748 0.08867 0.11069 0.13358 0.13937 Alpha virt. eigenvalues -- 0.18078 0.18822 0.19858 0.22161 0.22517 Alpha virt. eigenvalues -- 0.24371 0.25893 0.26973 0.28565 0.28755 Alpha virt. eigenvalues -- 0.28910 0.31059 0.31250 0.31900 0.32870 Alpha virt. eigenvalues -- 0.33421 0.34108 0.34432 0.35991 0.37440 Alpha virt. eigenvalues -- 0.37965 0.38785 0.39849 0.40875 0.41296 Alpha virt. eigenvalues -- 0.43609 0.44003 0.44273 0.45942 0.46797 Alpha virt. eigenvalues -- 0.48367 0.49677 0.51008 0.52612 0.53326 Alpha virt. eigenvalues -- 0.53953 0.55201 0.56779 0.56906 0.58296 Alpha virt. eigenvalues -- 0.60250 0.60330 0.61827 0.62364 0.62768 Alpha virt. eigenvalues -- 0.62887 0.65818 0.66644 0.66835 0.67083 Alpha virt. eigenvalues -- 0.69307 0.70563 0.70653 0.70844 0.72668 Alpha virt. eigenvalues -- 0.75257 0.77202 0.77544 0.78309 0.79507 Alpha virt. eigenvalues -- 0.79751 0.80805 0.81565 0.81865 0.82834 Alpha virt. eigenvalues -- 0.84478 0.85323 0.86776 0.89179 0.90916 Alpha virt. eigenvalues -- 0.92041 0.92239 0.94994 0.95148 0.97531 Alpha virt. eigenvalues -- 0.99549 0.99898 1.02425 1.06031 1.07031 Alpha virt. eigenvalues -- 1.09720 1.10311 1.15682 1.16375 1.17756 Alpha virt. eigenvalues -- 1.18515 1.21215 1.22482 1.25083 1.25848 Alpha virt. eigenvalues -- 1.26433 1.28982 1.29739 1.34004 1.35927 Alpha virt. eigenvalues -- 1.37000 1.38286 1.40423 1.41526 1.41551 Alpha virt. eigenvalues -- 1.42965 1.43047 1.45759 1.46873 1.48547 Alpha virt. eigenvalues -- 1.48831 1.50089 1.51317 1.52000 1.53616 Alpha virt. eigenvalues -- 1.57444 1.57461 1.60743 1.60834 1.62543 Alpha virt. eigenvalues -- 1.62816 1.64154 1.64956 1.66406 1.68104 Alpha virt. eigenvalues -- 1.68703 1.70852 1.72526 1.73134 1.76298 Alpha virt. eigenvalues -- 1.78778 1.80637 1.81743 1.85505 1.85812 Alpha virt. eigenvalues -- 1.88769 1.90005 1.90156 1.92886 1.94757 Alpha virt. eigenvalues -- 1.97058 1.97968 1.99793 2.03409 2.03748 Alpha virt. eigenvalues -- 2.05101 2.06638 2.09353 2.13653 2.16191 Alpha virt. eigenvalues -- 2.16697 2.17021 2.18353 2.21092 2.21366 Alpha virt. eigenvalues -- 2.22226 2.24982 2.26868 2.27292 2.29000 Alpha virt. eigenvalues -- 2.29471 2.31384 2.35146 2.39507 2.40207 Alpha virt. eigenvalues -- 2.40620 2.40891 2.41187 2.44185 2.45727 Alpha virt. eigenvalues -- 2.50268 2.50270 2.51072 2.51887 2.53996 Alpha virt. eigenvalues -- 2.60580 2.61460 2.61645 2.64360 2.65099 Alpha virt. eigenvalues -- 2.68909 2.69239 2.74367 2.75663 2.76629 Alpha virt. eigenvalues -- 2.77761 2.81408 2.83031 2.85376 2.86763 Alpha virt. eigenvalues -- 2.88019 2.89431 2.94101 2.94177 2.94364 Alpha virt. eigenvalues -- 2.96755 2.97270 2.97968 2.98280 3.00709 Alpha virt. eigenvalues -- 3.01256 3.03494 3.05829 3.06280 3.08964 Alpha virt. eigenvalues -- 3.11225 3.12412 3.12521 3.13684 3.16125 Alpha virt. eigenvalues -- 3.17141 3.18316 3.20479 3.23314 3.23319 Alpha virt. eigenvalues -- 3.27881 3.29518 3.31257 3.31665 3.31700 Alpha virt. eigenvalues -- 3.32766 3.33612 3.36761 3.38489 3.39572 Alpha virt. eigenvalues -- 3.43829 3.47880 3.48106 3.53825 3.59634 Alpha virt. eigenvalues -- 3.60628 3.60833 3.62082 3.64397 3.67945 Alpha virt. eigenvalues -- 3.68657 3.71426 3.72443 3.72505 3.74965 Alpha virt. eigenvalues -- 3.75572 3.75981 3.80955 3.82374 3.82796 Alpha virt. eigenvalues -- 3.83737 3.84142 3.87595 3.89564 3.92691 Alpha virt. eigenvalues -- 3.93791 3.93991 3.97393 3.98561 3.99252 Alpha virt. eigenvalues -- 4.01260 4.03212 4.06656 4.07649 4.09336 Alpha virt. eigenvalues -- 4.10178 4.11312 4.13188 4.16429 4.16540 Alpha virt. eigenvalues -- 4.18135 4.18647 4.19501 4.21084 4.21666 Alpha virt. eigenvalues -- 4.24977 4.25064 4.26429 4.27877 4.30451 Alpha virt. eigenvalues -- 4.36797 4.37517 4.38181 4.42783 4.44898 Alpha virt. eigenvalues -- 4.46975 4.51483 4.53176 4.53622 4.54169 Alpha virt. eigenvalues -- 4.55628 4.56925 4.61289 4.61313 4.66838 Alpha virt. eigenvalues -- 4.66951 4.70070 4.70396 4.72474 4.74526 Alpha virt. eigenvalues -- 4.75076 4.77527 4.82950 4.83757 4.87061 Alpha virt. eigenvalues -- 4.88373 4.91412 4.95668 4.96287 5.03742 Alpha virt. eigenvalues -- 5.04045 5.12796 5.14094 5.14115 5.14254 Alpha virt. eigenvalues -- 5.14866 5.15470 5.16225 5.16840 5.19292 Alpha virt. eigenvalues -- 5.22514 5.23763 5.27151 5.28929 5.33594 Alpha virt. eigenvalues -- 5.33982 5.36151 5.38440 5.39825 5.48920 Alpha virt. eigenvalues -- 5.55957 5.59013 5.61255 5.62512 5.66792 Alpha virt. eigenvalues -- 5.72914 5.78926 5.85440 5.91965 6.01902 Alpha virt. eigenvalues -- 6.03632 6.13334 6.25667 6.26005 6.30567 Alpha virt. eigenvalues -- 6.30589 6.31926 6.32628 6.34716 6.35976 Alpha virt. eigenvalues -- 6.38396 6.38471 6.45842 6.50582 6.54731 Alpha virt. eigenvalues -- 6.58997 6.60046 6.62009 6.64692 6.80786 Alpha virt. eigenvalues -- 6.81405 6.84440 6.84559 6.88785 6.88877 Alpha virt. eigenvalues -- 7.01679 7.03750 7.08048 7.08289 7.18202 Alpha virt. eigenvalues -- 7.19509 7.45142 7.45216 7.71412 9.32403 Alpha virt. eigenvalues -- 9.45966 11.90954 12.14929 12.62747 12.68881 Alpha virt. eigenvalues -- 12.96342 13.07519 13.95825 14.01666 15.38099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154612 0.313469 -0.037127 -0.034237 -0.037107 0.313446 2 C 0.313469 5.458112 0.425923 -0.089061 -0.027281 -0.112412 3 C -0.037127 0.425923 4.966229 0.469742 -0.068022 -0.027263 4 C -0.034237 -0.089061 0.469742 4.991555 0.469758 -0.089084 5 C -0.037107 -0.027281 -0.068022 0.469758 4.966282 0.425824 6 C 0.313446 -0.112412 -0.027263 -0.089084 0.425824 5.458341 7 N -0.027688 0.004646 -0.000366 0.005478 -0.032566 0.207009 8 O -0.003434 0.002201 0.000040 -0.000514 0.000418 -0.047974 9 O 0.006589 0.000203 0.000014 0.001590 0.015946 -0.090043 10 H 0.007880 -0.001854 0.007099 -0.034496 0.427736 -0.059573 11 H -0.002112 0.008212 -0.048947 0.434936 -0.048946 0.008212 12 H 0.007879 -0.059567 0.427729 -0.034492 0.007098 -0.001853 13 N -0.027741 0.207094 -0.032592 0.005479 -0.000368 0.004645 14 O -0.003416 -0.047972 0.000413 -0.000515 0.000041 0.002200 15 O 0.006601 -0.090014 0.015933 0.001589 0.000014 0.000204 16 Br 0.394733 -0.089437 0.002840 0.000011 0.002835 -0.089428 7 8 9 10 11 12 1 C -0.027688 -0.003434 0.006589 0.007880 -0.002112 0.007879 2 C 0.004646 0.002201 0.000203 -0.001854 0.008212 -0.059567 3 C -0.000366 0.000040 0.000014 0.007099 -0.048947 0.427729 4 C 0.005478 -0.000514 0.001590 -0.034496 0.434936 -0.034492 5 C -0.032566 0.000418 0.015946 0.427736 -0.048946 0.007098 6 C 0.207009 -0.047974 -0.090043 -0.059573 0.008212 -0.001853 7 N 5.612868 0.446252 0.456962 -0.003883 -0.000130 0.000006 8 O 0.446252 7.970033 -0.112328 0.000171 0.000009 -0.000002 9 O 0.456962 -0.112328 7.971009 0.010362 0.000003 -0.000001 10 H -0.003883 0.000171 0.010362 0.503697 -0.007688 -0.000080 11 H -0.000130 0.000009 0.000003 -0.007688 0.535620 -0.007688 12 H 0.000006 -0.000002 -0.000001 -0.000080 -0.007688 0.503715 13 N -0.000046 -0.000003 0.000001 0.000006 -0.000130 -0.003881 14 O -0.000003 0.000000 0.000000 -0.000002 0.000009 0.000171 15 O 0.000001 0.000000 0.000000 -0.000001 0.000003 0.010346 16 Br 0.001226 -0.013959 0.000287 -0.000202 0.000037 -0.000202 13 14 15 16 1 C -0.027741 -0.003416 0.006601 0.394733 2 C 0.207094 -0.047972 -0.090014 -0.089437 3 C -0.032592 0.000413 0.015933 0.002840 4 C 0.005479 -0.000515 0.001589 0.000011 5 C -0.000368 0.000041 0.000014 0.002835 6 C 0.004645 0.002200 0.000204 -0.089428 7 N -0.000046 -0.000003 0.000001 0.001226 8 O -0.000003 0.000000 0.000000 -0.013959 9 O 0.000001 0.000000 0.000000 0.000287 10 H 0.000006 -0.000002 -0.000001 -0.000202 11 H -0.000130 0.000009 0.000003 0.000037 12 H -0.003881 0.000171 0.010346 -0.000202 13 N 5.612951 0.446237 0.456945 0.001235 14 O 0.446237 7.969998 -0.112336 -0.013940 15 O 0.456945 -0.112336 7.970988 0.000287 16 Br 0.001235 -0.013940 0.000287 34.753470 Mulliken charges: 1 1 C -0.032348 2 C 0.097738 3 C -0.101645 4 C -0.097739 5 C -0.101661 6 C 0.097748 7 N 0.330233 8 O -0.240911 9 O -0.260594 10 H 0.150828 11 H 0.128600 12 H 0.150822 13 N 0.330168 14 O -0.240884 15 O -0.260559 16 Br 0.050205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032348 2 C 0.097738 3 C 0.049177 4 C 0.030861 5 C 0.049167 6 C 0.097748 7 N 0.330233 8 O -0.240911 9 O -0.260594 13 N 0.330168 14 O -0.240884 15 O -0.260559 16 Br 0.050205 Electronic spatial extent (au): = 2754.6997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 4.0864 Z= -0.0002 Tot= 4.0864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.6505 YY= -70.0799 ZZ= -88.7489 XY= 0.0004 XZ= -1.3721 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1574 YY= 17.4132 ZZ= -1.2558 XY= 0.0004 XZ= -1.3721 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0126 YYY= -27.5586 ZZZ= -0.0005 XYY= -0.0096 XXY= -4.2618 XXZ= -0.0026 XZZ= 0.0082 YZZ= -23.5840 YYZ= 0.0003 XYZ= -10.4371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2171.7039 YYYY= -996.5835 ZZZZ= -174.2568 XXXY= -0.0093 XXXZ= -41.4299 YYYX= 0.0108 YYYZ= -0.0034 ZZZX= -0.1452 ZZZY= 0.0030 XXYY= -485.1991 XXZZ= -367.3007 YYZZ= -242.5565 XXYZ= -0.0025 YYXZ= 1.1312 ZZXY= 0.0012 N-N= 1.125889185217D+03 E-N=-9.902301115271D+03 KE= 3.208546561035D+03 B after Tr= -0.005660 0.000147 -0.003471 Rot= 0.999998 0.001721 -0.000039 0.001047 Ang= 0.23 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 N,2,B12,1,A11,6,D10,0 O,13,B13,2,A12,1,D11,0 O,13,B14,2,A13,1,D12,0 Br,1,B15,2,A14,3,D13,0 Variables: B1=1.39155925 B2=1.38267703 B3=1.38306314 B4=1.38305926 B5=1.3915545 B6=1.47789835 B7=1.2051553 B8=1.20922027 B9=1.08046312 B10=1.07962399 B11=1.08046429 B12=1.47789806 B13=1.20515494 B14=1.20921689 B15=1.87174652 A1=122.80800667 A2=119.66152928 A3=119.30885694 A4=115.63648409 A5=121.66399615 A6=117.51730318 A7=116.16773724 A8=121.80056881 A9=120.34575127 A10=118.5343402 A11=121.66365967 A12=117.51662959 A13=116.16791354 A14=122.1794225 D1=-3.25415753 D2=1.56234539 D3=1.63685271 D4=-177.84573393 D5=49.24213083 D6=-133.03545465 D7=-179.0864989 D8=-178.43787914 D9=177.37294642 D10=-177.84558808 D11=49.28845537 D12=-132.99150611 D13=-178.36126291 1\1\GINC-COMPUTE-0-10\FOpt\RM062X\CC-pVTZ\C6H3Br1N2O4\ZDANOVSKAIA\25-M ay-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. di-ortho [C 6H3O4N2Br]\\0,1\C,-0.0155915408,0.0001761635,-0.0098149165\C,-0.009048 6693,0.0140235923,1.3816600541\C,1.1565808899,0.0256037744,2.125279173 9\C,2.3792089196,-0.0446101843,1.4825394598\C,2.4159392462,-0.09264086 14,0.1008025629\C,1.2357386023,-0.0371977076,-0.6174332039\N,1.3855352 274,-0.0084390856,-2.0874391345\O,0.7818657267,0.841470229,-2.69211804 79\O,2.1429700696,-0.8226869073,-2.5623144823\H,3.3475885252,-0.162588 5057,-0.441910525\H,3.2953726483,-0.0617442326,2.0534496155\H,1.081511 7862,0.0795381835,3.2017822158\N,-1.2631911794,0.0059165711,2.16348069 41\O,-2.094158215,-0.8177141466,1.8744743831\O,-1.3343505646,0.8078772 563,3.0657006674\Br,-1.6039830018,0.0299374824,-0.9995430878\\Version= EM64L-G09RevD.01\State=1-A\HF=-3214.8544561\RMSD=3.842e-09\RMSF=2.133e -05\Dipole=1.3642857,-0.0254846,0.8501936\Quadrupole=5.9945929,-0.9835 16,-5.0110769,0.487451,11.1690191,-1.1999122\PG=C01 [X(C6H3Br1N2O4)]\\ @ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 9 hours 2 minutes 47.3 seconds. File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 16:45:01 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-5066/567400/Gau-18258.chk" ------------------------ 5. di-ortho [C6H3O4N2Br] ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0155906437,0.0001800716,-0.0098162454 C,0,-0.0090477722,0.0140275004,1.3816587252 C,0,1.156581787,0.0256076825,2.125277845 C,0,2.3792098167,-0.0446062762,1.4825381309 C,0,2.4159401433,-0.0926369534,0.1008012341 C,0,1.2357394994,-0.0371937995,-0.6174345328 N,0,1.3855361246,-0.0084351775,-2.0874404634 O,0,0.7818666238,0.8414741371,-2.6921193768 O,0,2.1429709668,-0.8226829993,-2.5623158111 H,0,3.3475894224,-0.1625845977,-0.4419118539 H,0,3.2953735455,-0.0617403246,2.0534482866 H,0,1.0815126834,0.0795420915,3.2017808869 N,0,-1.2631902822,0.0059204792,2.1634793652 O,0,-2.0941573178,-0.8177102385,1.8744730542 O,0,-1.3343496675,0.8078811644,3.0656993385 Br,0,-1.6039821047,0.0299413905,-0.9995444167 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3916 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.8717 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3827 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4779 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0805 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0796 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3827 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0805 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4779 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2052 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2092 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.2052 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.2092 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.6365 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 122.1794 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 122.1841 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.808 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.6637 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 115.5265 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6615 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 118.5343 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 121.801 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3089 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.3458 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.3454 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6627 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 121.8006 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 118.5336 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.8068 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.664 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 115.5274 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 117.5173 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 116.1677 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 126.2703 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 117.5166 calculate D2E/DX2 analytically ! ! A23 A(2,13,15) 116.1679 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 126.2707 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.6369 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -177.8456 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -178.3613 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,13) 2.1563 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.6362 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -177.8457 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -178.3656 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 2.1524 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -3.2542 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 177.3729 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 176.2577 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) -3.1152 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 49.2885 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -132.9915 calculate D2E/DX2 analytically ! ! D15 D(3,2,13,14) -130.2295 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,15) 47.4906 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 1.5623 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) -178.4379 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -179.0859 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,11) 0.9139 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.5616 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -179.0865 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -178.4382 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,10) 0.9137 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -3.2534 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 176.258 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,1) 177.3735 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) -3.1151 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) 49.2421 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) -133.0355 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -130.2754 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) 47.447 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 -0.015591 0.000180 -0.009816 2 6 0 -0.009048 0.014028 1.381659 3 6 0 1.156582 0.025608 2.125278 4 6 0 2.379210 -0.044606 1.482538 5 6 0 2.415940 -0.092637 0.100801 6 6 0 1.235739 -0.037194 -0.617435 7 7 0 1.385536 -0.008435 -2.087440 8 8 0 0.781867 0.841474 -2.692119 9 8 0 2.142971 -0.822683 -2.562316 10 1 0 3.347589 -0.162585 -0.441912 11 1 0 3.295374 -0.061740 2.053448 12 1 0 1.081513 0.079542 3.201781 13 7 0 -1.263190 0.005920 2.163479 14 8 0 -2.094157 -0.817710 1.874473 15 8 0 -1.334350 0.807881 3.065699 16 35 0 -1.603982 0.029941 -0.999544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391559 0.000000 3 C 2.435829 1.382677 0.000000 4 C 2.822091 2.391106 1.383063 0.000000 5 C 2.435815 2.744547 2.387147 1.383059 0.000000 6 C 1.391554 2.355524 2.744573 2.391122 1.382682 7 N 2.505944 3.738986 4.219073 3.705866 2.420170 8 O 2.922065 4.231534 4.900343 4.556798 3.367962 9 O 3.442636 4.570143 4.864781 4.125779 2.774828 10 H 3.394728 3.824084 3.380295 2.157588 1.080463 11 H 3.901715 3.372869 2.141779 1.079624 2.141772 12 H 3.394744 2.122842 1.080464 2.157597 3.380298 13 N 2.505943 1.477898 2.420154 3.705848 4.219047 14 O 2.922316 2.298333 3.367698 4.556568 4.900268 15 O 3.442427 2.285306 2.775083 4.125974 4.864795 16 Br 1.871747 2.866042 4.169562 4.693837 4.169600 6 7 8 9 10 6 C 0.000000 7 N 1.477898 0.000000 8 O 2.298342 1.205155 0.000000 9 O 2.285306 1.209220 2.153804 0.000000 10 H 2.122838 2.565381 3.557317 2.526450 0.000000 11 H 3.372879 4.560403 5.445542 4.817919 2.497943 12 H 3.824110 5.298682 5.950495 5.930052 4.297700 13 N 3.738983 5.008620 5.334533 5.884017 5.298655 14 O 4.231669 5.334787 5.646076 6.135012 5.950415 15 O 4.570009 5.883791 6.134491 6.813593 5.930067 16 Br 2.866101 3.181542 3.035732 4.148359 4.986590 11 12 13 14 15 11 H 0.000000 12 H 2.497961 0.000000 13 N 4.560394 2.565370 0.000000 14 O 5.445233 3.556921 1.205155 0.000000 15 O 4.818219 2.526932 1.209217 2.153805 0.000000 16 Br 5.773461 4.986530 3.181420 3.036241 4.147782 16 16 Br 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 0.000030 0.066172 0.000014 2 6 0 -1.177688 0.807397 0.001744 3 6 0 -1.193018 2.189591 -0.031457 4 6 0 0.000185 2.888263 -0.000049 5 6 0 1.193301 2.189451 0.031386 6 6 0 1.177833 0.807252 -0.001747 7 7 0 2.503826 0.156481 -0.050984 8 8 0 2.678215 -0.689064 -0.891840 9 8 0 3.326016 0.561008 0.738051 10 1 0 2.147839 2.694105 0.071158 11 1 0 0.000253 3.967887 -0.000072 12 1 0 -2.147501 2.694351 -0.071258 13 7 0 -2.503756 0.156782 0.051011 14 8 0 -2.678504 -0.688100 0.892460 15 8 0 -3.325644 0.560802 -0.738592 16 35 0 -0.000160 -1.805575 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8639811 0.5751712 0.3668581 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 1125.8891852169 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= 2.96D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-5066/567400/Gau-18258.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) = -3214.85445613 A.U. after 1 cycles NFock= 1 Conv=0.22D-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 0.34967588D+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. 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= 1.05D+02 4.60D+00. AX will form 28 AO Fock derivatives at one time. 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 1 Test12= 4.53D-14 1.96D-09 XBig12= 2.15D+01 1.21D+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= 5.17D-01 8.41D-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 3 Test12= 4.53D-14 1.96D-09 XBig12= 1.11D-02 1.32D-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= 2.02D-04 1.78D-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= 1.53D-06 1.17D-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= 9.41D-09 9.46D-06. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 27 vectors produced by pass 7 Test12= 4.53D-14 1.96D-09 XBig12= 6.15D-11 8.74D-07. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 4.53D-14 1.96D-09 XBig12= 3.44D-13 6.73D-08. 3 vectors produced by pass 9 Test12= 4.53D-14 1.96D-09 XBig12= 2.40D-15 3.99D-09. 1 vectors produced by pass 10 Test12= 4.53D-14 1.96D-09 XBig12= 1.16D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 374 with 51 vectors. Isotropic polarizability for W= 0.000000 111.05 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 -- -485.41197 -63.39965 -57.22038 -57.21777 -57.21746 Alpha occ. eigenvalues -- -19.68836 -19.68836 -19.68638 -19.68638 -15.02685 Alpha occ. eigenvalues -- -15.02684 -10.66791 -10.65189 -10.65186 -10.61034 Alpha occ. eigenvalues -- -10.61030 -10.60253 -9.06403 -6.88796 -6.87804 Alpha occ. eigenvalues -- -6.87701 -2.92188 -2.91848 -2.91748 -2.90834 Alpha occ. eigenvalues -- -2.90832 -1.40228 -1.40213 -1.21585 -1.21578 Alpha occ. eigenvalues -- -1.05800 -0.96837 -0.95662 -0.89739 -0.83129 Alpha occ. eigenvalues -- -0.82768 -0.73666 -0.71492 -0.68314 -0.67151 Alpha occ. eigenvalues -- -0.64840 -0.64126 -0.63342 -0.62659 -0.61572 Alpha occ. eigenvalues -- -0.58192 -0.54146 -0.52393 -0.50586 -0.48280 Alpha occ. eigenvalues -- -0.43211 -0.42932 -0.41743 -0.41662 -0.40911 Alpha occ. eigenvalues -- -0.40737 -0.40419 -0.36710 -0.36542 -0.34391 Alpha virt. eigenvalues -- -0.06950 -0.06353 -0.01552 -0.00618 0.00262 Alpha virt. eigenvalues -- 0.05748 0.08867 0.11069 0.13358 0.13937 Alpha virt. eigenvalues -- 0.18078 0.18822 0.19858 0.22161 0.22517 Alpha virt. eigenvalues -- 0.24371 0.25893 0.26973 0.28565 0.28755 Alpha virt. eigenvalues -- 0.28910 0.31059 0.31250 0.31900 0.32870 Alpha virt. eigenvalues -- 0.33421 0.34108 0.34432 0.35991 0.37440 Alpha virt. eigenvalues -- 0.37965 0.38785 0.39849 0.40875 0.41296 Alpha virt. eigenvalues -- 0.43609 0.44003 0.44273 0.45942 0.46797 Alpha virt. eigenvalues -- 0.48367 0.49677 0.51008 0.52612 0.53326 Alpha virt. eigenvalues -- 0.53953 0.55201 0.56779 0.56906 0.58296 Alpha virt. eigenvalues -- 0.60250 0.60330 0.61827 0.62364 0.62768 Alpha virt. eigenvalues -- 0.62887 0.65818 0.66644 0.66835 0.67083 Alpha virt. eigenvalues -- 0.69307 0.70563 0.70653 0.70844 0.72668 Alpha virt. eigenvalues -- 0.75257 0.77202 0.77544 0.78309 0.79507 Alpha virt. eigenvalues -- 0.79751 0.80805 0.81565 0.81865 0.82834 Alpha virt. eigenvalues -- 0.84478 0.85323 0.86776 0.89179 0.90916 Alpha virt. eigenvalues -- 0.92041 0.92239 0.94994 0.95148 0.97531 Alpha virt. eigenvalues -- 0.99549 0.99898 1.02425 1.06031 1.07031 Alpha virt. eigenvalues -- 1.09720 1.10311 1.15682 1.16375 1.17756 Alpha virt. eigenvalues -- 1.18515 1.21215 1.22482 1.25083 1.25848 Alpha virt. eigenvalues -- 1.26433 1.28982 1.29739 1.34004 1.35927 Alpha virt. eigenvalues -- 1.37000 1.38286 1.40423 1.41526 1.41551 Alpha virt. eigenvalues -- 1.42965 1.43047 1.45759 1.46873 1.48547 Alpha virt. eigenvalues -- 1.48831 1.50089 1.51317 1.52000 1.53616 Alpha virt. eigenvalues -- 1.57444 1.57461 1.60743 1.60834 1.62543 Alpha virt. eigenvalues -- 1.62816 1.64154 1.64956 1.66406 1.68104 Alpha virt. eigenvalues -- 1.68703 1.70852 1.72526 1.73134 1.76298 Alpha virt. eigenvalues -- 1.78778 1.80637 1.81743 1.85505 1.85812 Alpha virt. eigenvalues -- 1.88769 1.90005 1.90156 1.92886 1.94757 Alpha virt. eigenvalues -- 1.97058 1.97968 1.99793 2.03409 2.03748 Alpha virt. eigenvalues -- 2.05101 2.06638 2.09353 2.13653 2.16191 Alpha virt. eigenvalues -- 2.16697 2.17021 2.18353 2.21092 2.21366 Alpha virt. eigenvalues -- 2.22226 2.24982 2.26868 2.27292 2.29000 Alpha virt. eigenvalues -- 2.29471 2.31384 2.35146 2.39507 2.40207 Alpha virt. eigenvalues -- 2.40620 2.40891 2.41187 2.44185 2.45727 Alpha virt. eigenvalues -- 2.50268 2.50270 2.51072 2.51887 2.53996 Alpha virt. eigenvalues -- 2.60580 2.61460 2.61645 2.64360 2.65099 Alpha virt. eigenvalues -- 2.68909 2.69239 2.74367 2.75663 2.76629 Alpha virt. eigenvalues -- 2.77761 2.81408 2.83031 2.85376 2.86763 Alpha virt. eigenvalues -- 2.88019 2.89430 2.94101 2.94177 2.94364 Alpha virt. eigenvalues -- 2.96755 2.97270 2.97968 2.98280 3.00709 Alpha virt. eigenvalues -- 3.01256 3.03494 3.05829 3.06280 3.08964 Alpha virt. eigenvalues -- 3.11225 3.12412 3.12521 3.13684 3.16125 Alpha virt. eigenvalues -- 3.17141 3.18316 3.20479 3.23314 3.23319 Alpha virt. eigenvalues -- 3.27881 3.29518 3.31257 3.31665 3.31700 Alpha virt. eigenvalues -- 3.32766 3.33612 3.36761 3.38489 3.39572 Alpha virt. eigenvalues -- 3.43829 3.47880 3.48106 3.53825 3.59634 Alpha virt. eigenvalues -- 3.60628 3.60833 3.62082 3.64397 3.67945 Alpha virt. eigenvalues -- 3.68657 3.71426 3.72443 3.72505 3.74965 Alpha virt. eigenvalues -- 3.75572 3.75981 3.80955 3.82374 3.82796 Alpha virt. eigenvalues -- 3.83737 3.84142 3.87595 3.89564 3.92691 Alpha virt. eigenvalues -- 3.93791 3.93991 3.97393 3.98561 3.99252 Alpha virt. eigenvalues -- 4.01260 4.03212 4.06656 4.07649 4.09336 Alpha virt. eigenvalues -- 4.10178 4.11312 4.13188 4.16429 4.16540 Alpha virt. eigenvalues -- 4.18135 4.18647 4.19501 4.21084 4.21666 Alpha virt. eigenvalues -- 4.24977 4.25064 4.26429 4.27877 4.30451 Alpha virt. eigenvalues -- 4.36797 4.37517 4.38181 4.42783 4.44898 Alpha virt. eigenvalues -- 4.46975 4.51483 4.53176 4.53622 4.54169 Alpha virt. eigenvalues -- 4.55628 4.56925 4.61289 4.61313 4.66838 Alpha virt. eigenvalues -- 4.66951 4.70070 4.70396 4.72474 4.74526 Alpha virt. eigenvalues -- 4.75076 4.77527 4.82950 4.83757 4.87061 Alpha virt. eigenvalues -- 4.88373 4.91412 4.95668 4.96287 5.03742 Alpha virt. eigenvalues -- 5.04045 5.12796 5.14094 5.14115 5.14254 Alpha virt. eigenvalues -- 5.14866 5.15470 5.16225 5.16840 5.19292 Alpha virt. eigenvalues -- 5.22514 5.23763 5.27151 5.28929 5.33594 Alpha virt. eigenvalues -- 5.33982 5.36151 5.38440 5.39825 5.48920 Alpha virt. eigenvalues -- 5.55957 5.59013 5.61255 5.62512 5.66792 Alpha virt. eigenvalues -- 5.72914 5.78926 5.85440 5.91965 6.01902 Alpha virt. eigenvalues -- 6.03632 6.13334 6.25667 6.26005 6.30567 Alpha virt. eigenvalues -- 6.30589 6.31926 6.32628 6.34716 6.35976 Alpha virt. eigenvalues -- 6.38396 6.38471 6.45842 6.50582 6.54731 Alpha virt. eigenvalues -- 6.58997 6.60046 6.62009 6.64692 6.80786 Alpha virt. eigenvalues -- 6.81405 6.84440 6.84559 6.88784 6.88877 Alpha virt. eigenvalues -- 7.01679 7.03750 7.08048 7.08289 7.18202 Alpha virt. eigenvalues -- 7.19509 7.45142 7.45216 7.71412 9.32403 Alpha virt. eigenvalues -- 9.45966 11.90954 12.14929 12.62747 12.68881 Alpha virt. eigenvalues -- 12.96342 13.07519 13.95825 14.01666 15.38099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154613 0.313469 -0.037127 -0.034237 -0.037107 0.313446 2 C 0.313469 5.458112 0.425923 -0.089061 -0.027281 -0.112412 3 C -0.037127 0.425923 4.966228 0.469742 -0.068022 -0.027263 4 C -0.034237 -0.089061 0.469742 4.991555 0.469758 -0.089084 5 C -0.037107 -0.027281 -0.068022 0.469758 4.966281 0.425824 6 C 0.313446 -0.112412 -0.027263 -0.089084 0.425824 5.458342 7 N -0.027688 0.004646 -0.000366 0.005478 -0.032566 0.207010 8 O -0.003434 0.002201 0.000040 -0.000514 0.000418 -0.047973 9 O 0.006589 0.000203 0.000014 0.001590 0.015946 -0.090043 10 H 0.007880 -0.001854 0.007099 -0.034496 0.427736 -0.059573 11 H -0.002112 0.008212 -0.048947 0.434936 -0.048946 0.008212 12 H 0.007879 -0.059567 0.427729 -0.034492 0.007098 -0.001853 13 N -0.027741 0.207094 -0.032592 0.005479 -0.000368 0.004645 14 O -0.003416 -0.047972 0.000413 -0.000515 0.000041 0.002200 15 O 0.006601 -0.090014 0.015933 0.001589 0.000014 0.000204 16 Br 0.394733 -0.089437 0.002840 0.000011 0.002835 -0.089428 7 8 9 10 11 12 1 C -0.027688 -0.003434 0.006589 0.007880 -0.002112 0.007879 2 C 0.004646 0.002201 0.000203 -0.001854 0.008212 -0.059567 3 C -0.000366 0.000040 0.000014 0.007099 -0.048947 0.427729 4 C 0.005478 -0.000514 0.001590 -0.034496 0.434936 -0.034492 5 C -0.032566 0.000418 0.015946 0.427736 -0.048946 0.007098 6 C 0.207010 -0.047973 -0.090043 -0.059573 0.008212 -0.001853 7 N 5.612868 0.446252 0.456961 -0.003883 -0.000130 0.000006 8 O 0.446252 7.970033 -0.112328 0.000171 0.000009 -0.000002 9 O 0.456961 -0.112328 7.971010 0.010362 0.000003 -0.000001 10 H -0.003883 0.000171 0.010362 0.503697 -0.007688 -0.000080 11 H -0.000130 0.000009 0.000003 -0.007688 0.535620 -0.007688 12 H 0.000006 -0.000002 -0.000001 -0.000080 -0.007688 0.503715 13 N -0.000046 -0.000003 0.000001 0.000006 -0.000130 -0.003881 14 O -0.000003 0.000000 0.000000 -0.000002 0.000009 0.000171 15 O 0.000001 0.000000 0.000000 -0.000001 0.000003 0.010346 16 Br 0.001226 -0.013959 0.000287 -0.000202 0.000037 -0.000202 13 14 15 16 1 C -0.027741 -0.003416 0.006601 0.394733 2 C 0.207094 -0.047972 -0.090014 -0.089437 3 C -0.032592 0.000413 0.015933 0.002840 4 C 0.005479 -0.000515 0.001589 0.000011 5 C -0.000368 0.000041 0.000014 0.002835 6 C 0.004645 0.002200 0.000204 -0.089428 7 N -0.000046 -0.000003 0.000001 0.001226 8 O -0.000003 0.000000 0.000000 -0.013959 9 O 0.000001 0.000000 0.000000 0.000287 10 H 0.000006 -0.000002 -0.000001 -0.000202 11 H -0.000130 0.000009 0.000003 0.000037 12 H -0.003881 0.000171 0.010346 -0.000202 13 N 5.612950 0.446237 0.456945 0.001235 14 O 0.446237 7.969998 -0.112336 -0.013940 15 O 0.456945 -0.112336 7.970989 0.000287 16 Br 0.001235 -0.013940 0.000287 34.753470 Mulliken charges: 1 1 C -0.032349 2 C 0.097737 3 C -0.101644 4 C -0.097739 5 C -0.101660 6 C 0.097748 7 N 0.330234 8 O -0.240911 9 O -0.260594 10 H 0.150828 11 H 0.128600 12 H 0.150822 13 N 0.330168 14 O -0.240884 15 O -0.260560 16 Br 0.050206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032349 2 C 0.097737 3 C 0.049178 4 C 0.030861 5 C 0.049168 6 C 0.097748 7 N 0.330234 8 O -0.240911 9 O -0.260594 13 N 0.330168 14 O -0.240884 15 O -0.260560 16 Br 0.050206 APT charges: 1 1 C 0.287198 2 C -0.065743 3 C -0.002200 4 C -0.071426 5 C -0.002257 6 C -0.065830 7 N 1.158347 8 O -0.636288 9 O -0.667928 10 H 0.098169 11 H 0.070190 12 H 0.098141 13 N 1.158237 14 O -0.636296 15 O -0.667883 16 Br -0.054430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.287198 2 C -0.065743 3 C 0.095941 4 C -0.001235 5 C 0.095912 6 C -0.065830 7 N 1.158347 8 O -0.636288 9 O -0.667928 13 N 1.158237 14 O -0.636296 15 O -0.667883 16 Br -0.054430 Electronic spatial extent (au): = 2754.6997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 4.0864 Z= -0.0002 Tot= 4.0864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.6505 YY= -70.0799 ZZ= -88.7489 XY= 0.0004 XZ= -1.3721 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1574 YY= 17.4132 ZZ= -1.2558 XY= 0.0004 XZ= -1.3721 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0126 YYY= -27.5586 ZZZ= -0.0005 XYY= -0.0096 XXY= -4.2618 XXZ= -0.0026 XZZ= 0.0082 YZZ= -23.5840 YYZ= 0.0003 XYZ= -10.4371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2171.7041 YYYY= -996.5833 ZZZZ= -174.2568 XXXY= -0.0093 XXXZ= -41.4301 YYYX= 0.0108 YYYZ= -0.0034 ZZZX= -0.1452 ZZZY= 0.0030 XXYY= -485.1991 XXZZ= -367.3007 YYZZ= -242.5565 XXYZ= -0.0025 YYXZ= 1.1312 ZZXY= 0.0012 N-N= 1.125889185217D+03 E-N=-9.902301119086D+03 KE= 3.208546561412D+03 Exact polarizability: 128.796 0.005 135.844 5.398 0.000 68.521 Approx polarizability: 162.283 0.009 187.426 12.202 0.001 111.570 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 --- -13.5815 -3.7987 -0.0068 0.0086 0.0098 6.7453 Low frequencies --- 38.1840 56.8751 57.5450 Diagonal vibrational polarizability: 16.6109364 10.8038712 41.8517999 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 -- 37.4327 56.8117 57.5393 Red. masses -- 17.4196 16.0297 12.7675 Frc consts -- 0.0144 0.0305 0.0249 IR Inten -- 0.2923 0.2712 4.3200 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.07 2 6 0.04 0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 -0.06 3 6 0.01 -0.01 0.08 0.01 -0.02 0.00 0.00 0.00 -0.20 4 6 0.01 0.00 0.09 0.00 -0.02 -0.01 0.01 0.00 -0.30 5 6 0.01 0.01 0.08 -0.01 -0.02 -0.01 0.00 0.00 -0.19 6 6 0.04 0.00 0.04 0.01 -0.03 0.00 0.00 0.00 -0.06 7 7 0.07 0.05 0.07 0.05 0.04 0.04 0.00 -0.02 0.18 8 8 -0.01 -0.27 0.37 -0.01 -0.29 0.36 0.16 -0.01 0.21 9 8 0.17 0.39 -0.21 0.15 0.42 -0.26 -0.17 -0.05 0.37 10 1 0.00 0.02 0.10 -0.01 -0.02 -0.02 0.00 0.00 -0.20 11 1 0.00 0.00 0.11 0.00 -0.02 -0.01 0.01 0.00 -0.42 12 1 0.00 -0.02 0.10 0.01 -0.02 0.01 0.00 0.00 -0.20 13 7 0.07 -0.05 0.07 -0.05 0.04 -0.03 0.00 0.02 0.18 14 8 -0.01 0.28 0.38 0.02 -0.29 -0.35 0.16 0.02 0.22 15 8 0.17 -0.39 -0.21 -0.16 0.42 0.28 -0.17 0.03 0.36 16 35 -0.11 0.00 -0.14 0.00 -0.04 0.00 0.00 0.00 -0.15 4 5 6 A A A Frequencies -- 171.4032 177.0724 179.8283 Red. masses -- 6.8472 12.2782 17.2202 Frc consts -- 0.1185 0.2268 0.3281 IR Inten -- 1.1498 2.5369 0.8325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.11 0.00 0.09 0.00 0.19 2 6 0.00 0.04 0.20 -0.01 0.07 -0.13 0.10 0.00 0.15 3 6 -0.02 0.04 0.31 -0.01 0.07 -0.21 0.07 -0.01 -0.05 4 6 0.00 0.03 0.00 0.00 0.06 0.00 0.07 0.00 -0.19 5 6 0.02 0.04 -0.31 0.01 0.07 0.21 0.07 0.01 -0.06 6 6 0.00 0.04 -0.20 0.01 0.07 0.13 0.10 0.00 0.14 7 7 -0.04 -0.06 -0.03 -0.09 -0.11 0.04 0.17 0.13 0.03 8 8 0.01 -0.17 0.09 -0.36 -0.20 0.08 0.23 0.33 -0.16 9 8 -0.14 -0.07 0.07 0.09 -0.23 -0.08 0.16 0.11 0.05 10 1 0.02 0.05 -0.53 0.01 0.07 0.37 0.06 0.03 -0.16 11 1 0.00 0.03 0.00 0.00 0.06 0.00 0.07 0.00 -0.40 12 1 -0.02 0.05 0.53 -0.01 0.07 -0.37 0.06 -0.03 -0.15 13 7 0.04 -0.06 0.03 0.09 -0.11 -0.04 0.16 -0.13 0.03 14 8 -0.01 -0.18 -0.09 0.36 -0.20 -0.08 0.22 -0.32 -0.15 15 8 0.14 -0.07 -0.07 -0.09 -0.23 0.08 0.17 -0.10 0.04 16 35 0.00 0.08 0.00 0.00 0.14 0.00 -0.29 0.00 0.02 7 8 9 A A A Frequencies -- 202.3921 272.9276 331.8350 Red. masses -- 7.6220 17.2455 7.0248 Frc consts -- 0.1840 0.7569 0.4558 IR Inten -- 0.6566 0.1372 0.2232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.32 0.00 -0.04 0.00 -0.19 0.00 0.15 2 6 -0.02 -0.01 0.26 0.13 0.13 0.02 -0.12 0.17 0.10 3 6 -0.01 -0.02 -0.06 0.06 0.15 0.08 0.12 0.18 0.03 4 6 -0.01 0.00 -0.28 0.00 0.23 0.00 0.25 0.00 -0.02 5 6 -0.01 0.02 -0.06 -0.06 0.15 -0.08 0.12 -0.18 0.03 6 6 -0.02 0.01 0.26 -0.13 0.13 -0.02 -0.12 -0.17 0.10 7 7 -0.04 -0.01 0.08 -0.25 0.15 0.02 -0.09 -0.07 0.00 8 8 -0.22 0.03 0.01 -0.40 0.09 0.05 0.10 0.03 -0.06 9 8 0.12 -0.06 -0.05 -0.25 0.10 0.04 -0.15 0.17 -0.06 10 1 0.00 0.03 -0.23 -0.01 0.06 -0.14 0.20 -0.34 -0.04 11 1 -0.02 0.00 -0.63 0.00 0.23 0.00 0.43 0.00 -0.12 12 1 0.00 -0.03 -0.23 0.01 0.05 0.14 0.20 0.34 -0.04 13 7 -0.04 0.01 0.08 0.25 0.15 -0.02 -0.09 0.07 0.00 14 8 -0.22 -0.03 0.01 0.40 0.09 -0.05 0.10 -0.03 -0.06 15 8 0.12 0.06 -0.05 0.25 0.10 -0.04 -0.15 -0.17 -0.06 16 35 0.06 0.00 -0.07 0.00 -0.25 0.00 0.04 0.00 -0.01 10 11 12 A A A Frequencies -- 369.3994 410.8185 430.2266 Red. masses -- 6.9581 9.5467 8.1326 Frc consts -- 0.5594 0.9493 0.8869 IR Inten -- 0.5286 1.9705 9.1860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.11 0.00 -0.25 0.00 0.14 0.00 2 6 -0.05 0.05 -0.12 0.07 -0.11 -0.08 -0.04 0.18 0.17 3 6 -0.02 0.07 0.24 0.30 -0.08 0.01 -0.01 0.23 -0.15 4 6 0.00 0.06 0.00 0.29 0.00 -0.02 0.00 0.25 0.00 5 6 0.02 0.07 -0.24 0.30 0.08 0.01 0.01 0.23 0.15 6 6 0.05 0.05 0.12 0.07 0.11 -0.08 0.04 0.18 -0.17 7 7 0.11 0.03 0.12 -0.09 0.14 0.05 0.11 0.02 -0.11 8 8 -0.06 0.08 0.04 -0.27 0.13 0.03 0.15 -0.11 0.03 9 8 0.28 -0.10 0.02 -0.07 0.10 0.06 0.06 -0.12 0.01 10 1 0.02 0.10 -0.52 0.35 -0.03 0.13 0.01 0.23 0.39 11 1 0.00 0.06 0.00 0.18 0.00 0.02 0.00 0.26 0.00 12 1 -0.02 0.10 0.52 0.35 0.03 0.13 -0.01 0.23 -0.39 13 7 -0.11 0.03 -0.12 -0.09 -0.14 0.05 -0.11 0.02 0.11 14 8 0.06 0.08 -0.04 -0.27 -0.13 0.03 -0.15 -0.11 -0.03 15 8 -0.28 -0.10 -0.02 -0.07 -0.10 0.06 -0.06 -0.12 -0.01 16 35 0.00 -0.06 0.00 -0.01 0.00 0.01 0.00 -0.11 0.00 13 14 15 A A A Frequencies -- 492.0937 569.0614 636.7475 Red. masses -- 5.5207 4.9072 8.1312 Frc consts -- 0.7877 0.9363 1.9424 IR Inten -- 4.8123 0.2118 1.8413 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.41 0.12 0.00 0.02 0.00 -0.07 0.00 2 6 0.06 -0.08 -0.03 0.06 -0.09 0.07 -0.03 -0.04 0.39 3 6 0.08 -0.11 -0.14 0.04 -0.13 0.22 0.01 -0.13 -0.04 4 6 0.02 0.00 0.24 -0.02 0.00 -0.23 0.00 -0.20 0.00 5 6 0.08 0.11 -0.14 0.04 0.13 0.22 -0.01 -0.13 0.04 6 6 0.06 0.08 -0.03 0.06 0.09 0.07 0.03 -0.04 -0.39 7 7 -0.02 0.03 -0.09 -0.02 -0.02 -0.11 0.09 0.18 -0.01 8 8 0.00 -0.06 -0.01 0.07 -0.09 -0.03 -0.16 0.07 0.07 9 8 -0.12 0.02 0.01 -0.14 0.01 -0.02 0.12 -0.02 0.09 10 1 0.07 0.15 -0.41 0.00 0.19 0.27 -0.03 -0.12 0.41 11 1 -0.12 0.00 0.44 -0.17 0.00 -0.65 0.00 -0.20 0.00 12 1 0.07 -0.15 -0.41 0.00 -0.19 0.27 0.03 -0.12 -0.41 13 7 -0.02 -0.03 -0.09 -0.02 0.02 -0.11 -0.09 0.18 0.01 14 8 0.00 0.06 -0.01 0.07 0.09 -0.03 0.16 0.07 -0.07 15 8 -0.12 -0.02 0.01 -0.14 -0.01 -0.02 -0.12 -0.02 -0.09 16 35 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 16 17 18 A A A Frequencies -- 727.6765 730.4122 741.2416 Red. masses -- 7.1749 5.3441 3.9001 Frc consts -- 2.2384 1.6798 1.2625 IR Inten -- 3.4822 24.3405 32.9532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.32 0.00 0.08 0.00 0.24 0.15 0.00 -0.18 2 6 0.19 -0.09 0.03 0.10 0.10 -0.17 0.15 0.08 0.14 3 6 0.27 -0.05 0.02 -0.10 0.17 0.08 -0.07 0.08 -0.02 4 6 0.00 0.39 0.00 0.01 0.00 -0.14 -0.05 0.00 0.11 5 6 -0.27 -0.05 -0.02 -0.10 -0.17 0.08 -0.07 -0.08 -0.02 6 6 -0.19 -0.09 -0.03 0.10 -0.10 -0.17 0.15 -0.08 0.14 7 7 -0.03 0.04 0.00 0.10 0.10 -0.08 0.05 -0.03 -0.02 8 8 0.06 0.02 0.05 -0.11 -0.02 -0.01 -0.07 -0.04 -0.06 9 8 0.06 -0.08 -0.04 -0.01 0.03 0.09 -0.07 0.07 0.06 10 1 -0.10 -0.37 0.07 -0.11 -0.17 0.47 -0.12 0.05 -0.54 11 1 0.00 0.39 0.00 0.30 0.00 0.13 0.14 0.00 -0.34 12 1 0.10 -0.37 -0.07 -0.11 0.17 0.47 -0.12 -0.05 -0.54 13 7 0.03 0.04 0.00 0.10 -0.10 -0.08 0.05 0.03 -0.02 14 8 -0.06 0.02 -0.05 -0.11 0.02 -0.01 -0.07 0.04 -0.06 15 8 -0.06 -0.08 0.04 -0.01 -0.03 0.09 -0.07 -0.07 0.06 16 35 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 786.3831 797.9141 858.0487 Red. masses -- 2.8997 8.4505 2.6113 Frc consts -- 1.0565 3.1699 1.1327 IR Inten -- 48.3355 1.1044 11.0497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.02 0.00 0.07 0.00 -0.01 0.00 -0.08 2 6 -0.07 -0.01 0.00 0.02 0.02 0.23 -0.01 0.00 0.17 3 6 0.01 0.04 0.06 -0.04 0.05 0.03 0.00 0.01 -0.10 4 6 0.05 0.00 0.07 0.00 0.07 0.00 0.01 0.00 -0.06 5 6 0.01 -0.04 0.06 0.04 0.05 -0.03 0.00 -0.01 -0.10 6 6 -0.07 0.01 0.00 -0.02 0.02 -0.23 -0.01 0.00 0.17 7 7 0.03 0.17 -0.12 -0.14 -0.29 0.30 0.03 0.09 -0.10 8 8 0.01 -0.01 0.07 0.03 0.11 -0.06 0.01 -0.03 0.02 9 8 0.02 -0.07 0.02 0.06 0.06 -0.10 -0.03 -0.03 0.01 10 1 0.07 -0.10 -0.47 0.05 0.01 0.45 0.00 -0.06 0.40 11 1 0.11 0.00 -0.60 0.00 0.07 0.00 0.02 0.00 0.73 12 1 0.07 0.10 -0.47 -0.05 0.01 -0.45 0.00 0.06 0.40 13 7 0.03 -0.17 -0.12 0.14 -0.29 -0.30 0.03 -0.09 -0.10 14 8 0.01 0.01 0.07 -0.03 0.11 0.06 0.01 0.03 0.02 15 8 0.02 0.07 0.02 -0.06 0.06 0.10 -0.03 0.03 0.01 16 35 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 876.7974 951.6827 966.0721 Red. masses -- 12.8224 10.0515 1.4405 Frc consts -- 5.8079 5.3637 0.7921 IR Inten -- 8.5092 46.5053 0.3821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.33 0.00 0.00 0.00 0.01 0.00 2 6 0.11 0.09 -0.01 -0.19 -0.05 0.01 0.00 0.00 -0.06 3 6 -0.12 0.00 -0.01 0.10 -0.12 0.00 -0.01 0.00 0.12 4 6 0.00 -0.31 0.00 -0.03 0.00 0.02 0.00 -0.01 0.00 5 6 0.12 0.00 0.01 0.10 0.12 0.00 0.01 0.00 -0.12 6 6 -0.11 0.09 0.01 -0.19 0.05 0.01 0.00 0.00 0.06 7 7 -0.29 0.17 -0.01 0.27 -0.08 -0.05 0.01 0.02 -0.02 8 8 0.18 0.15 0.25 -0.11 -0.15 -0.18 0.00 -0.01 0.00 9 8 -0.01 -0.24 -0.24 0.07 0.15 0.22 -0.01 0.00 0.00 10 1 0.08 0.06 -0.08 0.15 0.03 0.04 0.01 -0.05 0.69 11 1 0.00 -0.32 0.00 -0.50 0.00 -0.10 0.00 -0.01 0.00 12 1 -0.08 0.06 0.08 0.15 -0.03 0.04 -0.01 -0.05 -0.69 13 7 0.29 0.17 0.01 0.27 0.08 -0.05 -0.01 0.02 0.02 14 8 -0.18 0.15 -0.25 -0.11 0.15 -0.18 0.00 -0.01 0.00 15 8 0.01 -0.24 0.24 0.07 -0.15 0.22 0.01 0.00 0.00 16 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1021.9980 1074.4990 1148.8674 Red. masses -- 1.3445 6.9809 1.8438 Frc consts -- 0.8274 4.7487 1.4339 IR Inten -- 0.5031 25.8838 0.0862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.47 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 -0.01 -0.13 0.00 -0.01 0.06 0.05 0.00 3 6 0.00 0.00 0.08 0.33 -0.16 0.02 0.09 0.06 0.01 4 6 0.01 0.00 -0.13 0.00 -0.01 0.00 0.00 -0.14 0.00 5 6 0.00 0.00 0.08 -0.33 -0.16 -0.02 -0.09 0.06 -0.01 6 6 0.00 0.00 -0.01 0.13 0.00 0.01 -0.06 0.05 0.00 7 7 0.00 0.00 0.00 -0.03 0.00 0.01 0.01 -0.02 0.01 8 8 0.00 0.00 0.00 0.01 0.03 0.03 0.00 -0.02 -0.02 9 8 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.01 0.01 0.01 10 1 0.00 0.05 -0.47 -0.48 0.07 0.03 -0.37 0.56 0.05 11 1 -0.01 0.00 0.73 0.00 -0.02 0.00 0.00 -0.16 0.00 12 1 0.00 -0.05 -0.47 0.48 0.07 -0.03 0.37 0.56 -0.05 13 7 0.00 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.02 -0.01 14 8 0.00 0.00 0.00 -0.01 0.03 -0.03 0.00 -0.02 0.02 15 8 0.00 0.00 0.00 0.02 -0.02 0.04 -0.01 0.01 -0.01 16 35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1191.5157 1212.7795 1251.2246 Red. masses -- 1.2364 4.1462 1.7277 Frc consts -- 1.0342 3.5931 1.5937 IR Inten -- 0.1227 0.5701 1.6525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.15 0.00 0.13 0.00 0.00 2 6 -0.04 -0.04 0.00 0.27 0.17 -0.01 -0.05 -0.13 0.01 3 6 -0.04 -0.03 0.00 0.05 -0.04 0.00 -0.06 0.02 0.00 4 6 0.08 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.01 5 6 -0.04 0.03 0.00 -0.05 -0.04 0.00 -0.06 -0.02 0.00 6 6 -0.04 0.04 0.00 -0.27 0.17 0.01 -0.05 0.12 0.01 7 7 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.02 0.01 8 8 0.00 -0.01 -0.01 0.01 -0.05 -0.05 0.01 -0.02 -0.02 9 8 0.01 0.01 0.01 0.05 0.03 0.05 0.01 0.01 0.01 10 1 -0.19 0.30 0.02 0.21 -0.55 -0.06 0.25 -0.61 -0.05 11 1 0.86 0.00 0.01 0.00 -0.16 0.00 0.24 0.00 0.03 12 1 -0.19 -0.30 0.02 -0.21 -0.55 0.06 0.25 0.61 -0.05 13 7 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.02 0.01 14 8 0.00 0.01 -0.01 -0.01 -0.05 0.05 0.01 0.02 -0.02 15 8 0.01 -0.01 0.01 -0.05 0.03 -0.05 0.01 -0.01 0.01 16 35 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1328.5987 1469.5543 1477.7704 Red. masses -- 7.8211 12.4283 14.7470 Frc consts -- 8.1341 15.8137 18.9744 IR Inten -- 4.1084 341.8661 27.9161 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 2 6 -0.20 0.30 -0.01 -0.05 -0.01 0.00 -0.13 -0.05 0.00 3 6 -0.13 -0.23 0.00 -0.01 -0.06 0.01 0.01 0.00 0.01 4 6 0.29 0.00 0.01 -0.03 0.00 0.00 0.00 0.02 0.00 5 6 -0.13 0.23 0.00 -0.01 0.06 0.01 -0.01 0.00 -0.01 6 6 -0.20 -0.30 -0.01 -0.05 0.01 0.00 0.13 -0.05 0.00 7 7 0.01 0.02 -0.02 0.43 -0.18 -0.01 -0.48 0.20 0.00 8 8 -0.01 0.00 0.01 -0.09 0.21 0.19 0.09 -0.22 -0.20 9 8 0.03 0.00 0.02 -0.24 -0.07 -0.19 0.26 0.08 0.20 10 1 0.07 -0.13 -0.01 0.12 -0.16 -0.03 0.00 -0.02 0.02 11 1 -0.58 0.00 -0.04 0.30 0.00 0.02 0.00 0.02 0.00 12 1 0.07 0.13 -0.01 0.12 0.16 -0.03 0.00 -0.01 -0.02 13 7 0.01 -0.02 -0.02 0.43 0.18 -0.01 0.48 0.20 0.00 14 8 -0.01 0.00 0.01 -0.09 -0.21 0.19 -0.09 -0.22 0.20 15 8 0.03 0.00 0.02 -0.24 0.07 -0.18 -0.26 0.08 -0.20 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1491.8974 1495.6648 1654.6166 Red. masses -- 3.3965 2.5216 7.3233 Frc consts -- 4.4541 3.3235 11.8128 IR Inten -- 22.8815 3.2335 10.7436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 -0.12 0.00 0.00 -0.32 0.00 0.00 2 6 0.19 -0.15 0.01 0.09 0.12 -0.01 0.22 -0.09 0.00 3 6 -0.12 -0.07 0.00 0.01 -0.16 0.00 -0.24 -0.10 -0.01 4 6 0.00 0.12 0.00 -0.15 0.00 0.00 0.44 0.00 0.01 5 6 0.12 -0.07 0.00 0.01 0.16 0.00 -0.24 0.10 -0.01 6 6 -0.19 -0.15 -0.01 0.09 -0.12 -0.01 0.22 0.09 0.00 7 7 0.00 0.01 -0.03 -0.03 0.01 -0.01 0.02 0.03 0.06 8 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 9 8 0.03 0.00 0.02 0.01 0.00 0.01 -0.03 -0.01 -0.03 10 1 -0.21 0.58 0.02 0.30 -0.35 -0.01 -0.07 -0.29 -0.01 11 1 0.00 0.15 0.00 0.66 0.00 0.02 -0.51 0.00 -0.02 12 1 0.21 0.58 -0.02 0.30 0.35 -0.01 -0.07 0.29 -0.01 13 7 0.00 0.01 0.03 -0.03 -0.01 -0.01 0.02 -0.03 0.06 14 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 -0.02 15 8 -0.03 0.00 -0.02 0.01 0.00 0.01 -0.03 0.01 -0.03 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1666.7524 1708.4896 1717.4380 Red. masses -- 7.4615 14.0201 12.8469 Frc consts -- 12.2129 24.1115 22.3260 IR Inten -- 11.3950 478.4465 201.1235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.06 0.00 0.00 0.00 -0.12 0.00 2 6 0.05 -0.29 0.01 -0.06 0.07 -0.01 -0.05 0.19 -0.02 3 6 0.12 0.34 0.00 0.06 0.00 0.00 -0.03 -0.16 0.00 4 6 0.00 -0.18 0.00 -0.11 0.00 0.00 0.00 0.08 0.00 5 6 -0.12 0.34 0.00 0.06 0.00 0.00 0.03 -0.16 0.00 6 6 -0.05 -0.29 -0.01 -0.06 -0.07 -0.01 0.05 0.19 0.02 7 7 -0.03 -0.08 -0.13 0.16 0.35 0.42 -0.14 -0.32 -0.37 8 8 -0.02 0.06 0.07 0.03 -0.20 -0.19 -0.03 0.18 0.17 9 8 0.05 0.02 0.05 -0.17 -0.09 -0.16 0.14 0.08 0.14 10 1 0.26 -0.35 -0.01 0.07 0.02 0.00 -0.15 0.15 0.01 11 1 0.00 -0.22 0.00 0.16 0.00 0.01 0.00 0.09 0.00 12 1 -0.26 -0.35 0.01 0.07 -0.02 0.00 0.15 0.15 -0.01 13 7 0.03 -0.08 0.13 0.16 -0.35 0.42 0.14 -0.32 0.37 14 8 0.02 0.06 -0.07 0.03 0.20 -0.19 0.03 0.18 -0.17 15 8 -0.05 0.02 -0.05 -0.17 0.09 -0.16 -0.14 0.08 -0.14 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3209.5164 3218.1723 3226.4839 Red. masses -- 1.0886 1.0930 1.0990 Frc consts -- 6.6069 6.6692 6.7407 IR Inten -- 0.9695 6.6516 0.9602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.02 0.00 -0.05 0.03 0.00 0.04 -0.02 0.00 4 6 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 5 6 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.04 -0.02 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 -0.45 -0.24 -0.02 0.62 0.33 0.02 0.43 0.23 0.02 11 1 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.72 0.00 12 1 0.45 -0.24 0.02 0.62 -0.33 0.02 -0.43 0.23 -0.02 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 35 and mass 78.91834 Molecular mass: 245.92762 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2088.866633137.746014919.45331 X 1.00000 0.00000 0.00038 Y 0.00000 1.00000 0.00000 Z -0.00038 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) 0.04146 0.02760 0.01761 Rotational constants (GHZ): 0.86398 0.57517 0.36686 Zero-point vibrational energy 253594.3 (Joules/Mol) 60.61049 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.86 81.74 82.79 246.61 254.77 (Kelvin) 258.73 291.20 392.68 477.44 531.48 591.08 619.00 708.01 818.75 916.14 1046.96 1050.90 1066.48 1131.43 1148.02 1234.54 1261.51 1369.26 1389.96 1470.43 1545.96 1652.96 1714.32 1744.92 1800.23 1911.55 2114.36 2126.18 2146.50 2151.93 2380.62 2398.08 2458.13 2471.01 4617.77 4630.23 4642.18 Zero-point correction= 0.096589 (Hartree/Particle) Thermal correction to Energy= 0.107422 Thermal correction to Enthalpy= 0.108367 Thermal correction to Gibbs Free Energy= 0.057328 Sum of electronic and zero-point Energies= -3214.757867 Sum of electronic and thermal Energies= -3214.747034 Sum of electronic and thermal Enthalpies= -3214.746090 Sum of electronic and thermal Free Energies= -3214.797128 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.409 38.042 107.420 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.400 Rotational 0.889 2.981 31.845 Vibrational 65.631 32.080 33.175 Vibration 1 0.594 1.982 5.391 Vibration 2 0.596 1.975 4.565 Vibration 3 0.596 1.974 4.540 Vibration 4 0.626 1.878 2.420 Vibration 5 0.628 1.871 2.359 Vibration 6 0.629 1.867 2.330 Vibration 7 0.639 1.836 2.111 Vibration 8 0.676 1.723 1.578 Vibration 9 0.714 1.612 1.251 Vibration 10 0.742 1.535 1.082 Vibration 11 0.775 1.447 0.924 Vibration 12 0.791 1.404 0.858 Vibration 13 0.848 1.268 0.678 Vibration 14 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.427703D-26 -26.368857 -60.716538 Total V=0 0.114522D+19 18.058890 41.582130 Vib (Bot) 0.138806D-40 -40.857593 -94.078084 Vib (Bot) 1 0.552842D+01 0.742601 1.709901 Vib (Bot) 2 0.363617D+01 0.560645 1.290932 Vib (Bot) 3 0.358991D+01 0.555083 1.278126 Vib (Bot) 4 0.117520D+01 0.070113 0.161440 Vib (Bot) 5 0.113542D+01 0.055158 0.127006 Vib (Bot) 6 0.111697D+01 0.048041 0.110619 Vib (Bot) 7 0.984288D+00 -0.006878 -0.015837 Vib (Bot) 8 0.707044D+00 -0.150553 -0.346662 Vib (Bot) 9 0.562433D+00 -0.249929 -0.575483 Vib (Bot) 10 0.493054D+00 -0.307106 -0.707138 Vib (Bot) 11 0.430394D+00 -0.366134 -0.843054 Vib (Bot) 12 0.404921D+00 -0.392629 -0.904062 Vib (Bot) 13 0.336324D+00 -0.473242 -1.089681 Vib (Bot) 14 0.270706D+00 -0.567503 -1.306724 Vib (V=0) 0.371667D+04 3.570154 8.220584 Vib (V=0) 1 0.605098D+01 0.781826 1.800220 Vib (V=0) 2 0.417039D+01 0.620177 1.428010 Vib (V=0) 3 0.412456D+01 0.615377 1.416959 Vib (V=0) 4 0.177715D+01 0.249723 0.575008 Vib (V=0) 5 0.174064D+01 0.240709 0.554252 Vib (V=0) 6 0.172377D+01 0.236480 0.544515 Vib (V=0) 7 0.160400D+01 0.205205 0.472502 Vib (V=0) 8 0.136597D+01 0.135443 0.311868 Vib (V=0) 9 0.125255D+01 0.097795 0.225181 Vib (V=0) 10 0.120221D+01 0.079981 0.184163 Vib (V=0) 11 0.115973D+01 0.064356 0.148184 Vib (V=0) 12 0.114340D+01 0.058198 0.134005 Vib (V=0) 13 0.110259D+01 0.042414 0.097661 Vib (V=0) 14 0.106858D+01 0.028806 0.066329 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.151588D+09 8.180666 18.836680 Rotational 0.203268D+07 6.308069 14.524866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022855 0.000002412 0.000020868 2 6 -0.000060754 0.000002695 0.000018433 3 6 0.000025500 -0.000013633 -0.000008800 4 6 0.000009697 0.000000051 0.000006617 5 6 0.000006334 0.000012044 0.000025730 6 6 -0.000007629 -0.000001592 -0.000064341 7 7 -0.000011050 0.000042639 0.000045121 8 8 0.000012834 -0.000004201 -0.000005341 9 8 0.000002946 0.000018791 -0.000029478 10 1 -0.000001316 0.000013232 -0.000000101 11 1 0.000000603 0.000000277 0.000000609 12 1 -0.000000819 -0.000012868 -0.000000836 13 7 0.000031451 -0.000044067 -0.000030046 14 8 0.000002673 0.000004263 0.000002926 15 8 -0.000022730 -0.000016870 0.000014701 16 35 -0.000010594 -0.000003173 0.000003936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064341 RMS 0.000021353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033416 RMS 0.000011000 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 --- 0.00182 0.00429 0.01395 0.01720 0.01803 Eigenvalues --- 0.01971 0.01996 0.02501 0.02567 0.02896 Eigenvalues --- 0.03524 0.11081 0.11881 0.12012 0.12217 Eigenvalues --- 0.12303 0.16061 0.17623 0.18592 0.18787 Eigenvalues --- 0.22430 0.22781 0.23034 0.24645 0.25088 Eigenvalues --- 0.25603 0.30208 0.36270 0.36478 0.36522 Eigenvalues --- 0.37913 0.38903 0.41630 0.47749 0.48133 Eigenvalues --- 0.51658 0.54411 0.57192 0.65882 0.66010 Eigenvalues --- 0.86866 0.87062 Angle between quadratic step and forces= 71.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018525 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62967 0.00000 0.00000 0.00002 0.00002 2.62969 R2 2.62966 0.00002 0.00000 0.00003 0.00003 2.62969 R3 3.53709 0.00001 0.00000 0.00006 0.00006 3.53715 R4 2.61288 0.00002 0.00000 0.00006 0.00006 2.61294 R5 2.79282 -0.00002 0.00000 -0.00009 -0.00009 2.79273 R6 2.61361 0.00000 0.00000 -0.00001 -0.00001 2.61360 R7 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R8 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61360 R9 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R10 2.61289 0.00002 0.00000 0.00005 0.00005 2.61294 R11 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R12 2.79282 -0.00001 0.00000 -0.00009 -0.00009 2.79274 R13 2.27741 -0.00002 0.00000 -0.00002 -0.00002 2.27739 R14 2.28510 0.00001 0.00000 0.00003 0.00003 2.28512 R15 2.27741 -0.00002 0.00000 -0.00002 -0.00002 2.27739 R16 2.28509 0.00001 0.00000 0.00003 0.00003 2.28512 A1 2.01824 0.00002 0.00000 0.00011 0.00011 2.01835 A2 2.13243 -0.00003 0.00000 -0.00003 -0.00003 2.13240 A3 2.13251 0.00001 0.00000 -0.00008 -0.00008 2.13243 A4 2.14340 -0.00001 0.00000 -0.00011 -0.00011 2.14329 A5 2.12343 -0.00001 0.00000 0.00006 0.00006 2.12349 A6 2.01632 0.00002 0.00000 0.00005 0.00005 2.01637 A7 2.08849 0.00001 0.00000 0.00007 0.00007 2.08855 A8 2.06881 0.00000 0.00000 -0.00005 -0.00005 2.06877 A9 2.12583 0.00000 0.00000 -0.00002 -0.00002 2.12581 A10 2.08233 0.00000 0.00000 -0.00002 -0.00002 2.08231 A11 2.10043 0.00000 0.00000 0.00001 0.00001 2.10044 A12 2.10042 0.00000 0.00000 0.00001 0.00001 2.10044 A13 2.08851 0.00001 0.00000 0.00005 0.00005 2.08856 A14 2.12582 0.00000 0.00000 -0.00002 -0.00002 2.12580 A15 2.06880 -0.00001 0.00000 -0.00004 -0.00004 2.06877 A16 2.14338 -0.00002 0.00000 -0.00010 -0.00010 2.14328 A17 2.12344 0.00001 0.00000 0.00006 0.00006 2.12350 A18 2.01633 0.00001 0.00000 0.00003 0.00003 2.01637 A19 2.05106 0.00002 0.00000 0.00006 0.00006 2.05112 A20 2.02751 0.00002 0.00000 0.00004 0.00004 2.02755 A21 2.20383 -0.00003 0.00000 -0.00009 -0.00009 2.20374 A22 2.05105 0.00001 0.00000 0.00006 0.00006 2.05111 A23 2.02751 0.00002 0.00000 0.00003 0.00003 2.02755 A24 2.20384 -0.00002 0.00000 -0.00009 -0.00009 2.20375 D1 0.02857 0.00000 0.00000 -0.00004 -0.00004 0.02853 D2 -3.10399 0.00000 0.00000 0.00005 0.00005 -3.10394 D3 -3.11299 0.00000 0.00000 -0.00007 -0.00007 -3.11306 D4 0.03763 0.00000 0.00000 0.00002 0.00002 0.03765 D5 0.02856 0.00000 0.00000 -0.00003 -0.00003 0.02852 D6 -3.10399 0.00000 0.00000 0.00005 0.00005 -3.10395 D7 -3.11307 0.00000 0.00000 0.00000 0.00000 -3.11307 D8 0.03757 0.00000 0.00000 0.00008 0.00008 0.03764 D9 -0.05680 0.00000 0.00000 0.00007 0.00007 -0.05672 D10 3.09574 0.00000 0.00000 0.00004 0.00004 3.09578 D11 3.07628 0.00000 0.00000 -0.00001 -0.00001 3.07626 D12 -0.05437 0.00000 0.00000 -0.00005 -0.00005 -0.05442 D13 0.86025 -0.00001 0.00000 -0.00062 -0.00062 0.85962 D14 -2.32114 0.00000 0.00000 -0.00053 -0.00053 -2.32167 D15 -2.27293 -0.00001 0.00000 -0.00054 -0.00054 -2.27347 D16 0.82887 0.00001 0.00000 -0.00045 -0.00045 0.82842 D17 0.02727 0.00000 0.00000 -0.00004 -0.00004 0.02723 D18 -3.11433 0.00000 0.00000 -0.00003 -0.00003 -3.11436 D19 -3.12564 0.00000 0.00000 0.00000 0.00000 -3.12564 D20 0.01595 0.00000 0.00000 0.00000 0.00000 0.01595 D21 0.02725 0.00000 0.00000 -0.00002 -0.00002 0.02723 D22 -3.12565 0.00000 0.00000 0.00001 0.00001 -3.12564 D23 -3.11433 0.00000 0.00000 -0.00003 -0.00003 -3.11436 D24 0.01595 0.00000 0.00000 0.00001 0.00001 0.01596 D25 -0.05678 0.00000 0.00000 0.00006 0.00006 -0.05672 D26 3.07628 0.00000 0.00000 -0.00001 -0.00001 3.07627 D27 3.09575 0.00000 0.00000 0.00003 0.00003 3.09578 D28 -0.05437 0.00000 0.00000 -0.00005 -0.00005 -0.05441 D29 0.85944 0.00000 0.00000 0.00002 0.00002 0.85946 D30 -2.32191 0.00000 0.00000 0.00007 0.00007 -2.32183 D31 -2.27373 0.00000 0.00000 0.00009 0.00009 -2.27364 D32 0.82811 0.00001 0.00000 0.00015 0.00015 0.82825 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.702955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3916 -DE/DX = 0.0 ! ! R3 R(1,16) 1.8717 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3827 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4779 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0805 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0796 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3827 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0805 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4779 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2052 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2092 -DE/DX = 0.0 ! ! R15 R(13,14) 1.2052 -DE/DX = 0.0 ! ! R16 R(13,15) 1.2092 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.6365 -DE/DX = 0.0 ! ! A2 A(2,1,16) 122.1794 -DE/DX = 0.0 ! ! A3 A(6,1,16) 122.1841 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.808 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.6637 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.5265 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6615 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.5343 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.801 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3089 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.3458 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.3454 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6627 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.8006 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.5336 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.8068 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.664 -DE/DX = 0.0 ! ! A18 A(5,6,7) 115.5274 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.5173 -DE/DX = 0.0 ! ! A20 A(6,7,9) 116.1677 -DE/DX = 0.0 ! ! A21 A(8,7,9) 126.2703 -DE/DX = 0.0 ! ! A22 A(2,13,14) 117.5166 -DE/DX = 0.0 ! ! A23 A(2,13,15) 116.1679 -DE/DX = 0.0 ! ! A24 A(14,13,15) 126.2707 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.6369 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -177.8456 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -178.3613 -DE/DX = 0.0 ! ! D4 D(16,1,2,13) 2.1563 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6362 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -177.8457 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -178.3656 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 2.1524 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -3.2542 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 177.3729 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 176.2577 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -3.1152 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 49.2885 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -132.9915 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) -130.2295 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) 47.4906 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.5623 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -178.4379 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.0859 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) 0.9139 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.5616 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -179.0865 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.4382 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 0.9137 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -3.2534 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 176.258 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 177.3735 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) -3.1151 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 49.2421 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -133.0355 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -130.2754 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 47.447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\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-ortho [C6H3O4N2Br]\\0,1\C,-0.0155906437,0.0001800716,- 0.0098162454\C,-0.0090477722,0.0140275004,1.3816587252\C,1.156581787,0 .0256076825,2.125277845\C,2.3792098167,-0.0446062762,1.4825381309\C,2. 4159401433,-0.0926369534,0.1008012341\C,1.2357394994,-0.0371937995,-0. 6174345328\N,1.3855361246,-0.0084351775,-2.0874404634\O,0.7818666238,0 .8414741371,-2.6921193768\O,2.1429709668,-0.8226829993,-2.5623158111\H ,3.3475894224,-0.1625845977,-0.4419118539\H,3.2953735455,-0.0617403246 ,2.0534482866\H,1.0815126834,0.0795420915,3.2017808869\N,-1.2631902822 ,0.0059204792,2.1634793652\O,-2.0941573178,-0.8177102385,1.8744730542\ O,-1.3343496675,0.8078811644,3.0656993385\Br,-1.6039821047,0.029941390 5,-0.9995444167\\Version=EM64L-G09RevD.01\State=1-A\HF=-3214.8544561\R MSD=2.214e-09\RMSF=2.135e-05\ZeroPoint=0.096589\Thermal=0.1074223\Dipo le=1.3642858,-0.0254847,0.8501934\DipoleDeriv=0.6149481,-0.005058,0.35 72937,-0.069845,-0.0201504,0.0862798,0.3555711,-0.0176518,0.2667951,-0 .1602198,-0.0071847,-0.051058,0.0243273,0.0302963,-0.0252849,-0.085988 5,-0.0192694,-0.0673046,0.0699272,-0.0260491,-0.034815,0.0435511,-0.04 78376,-0.0026715,0.0177971,0.0076215,-0.0286902,0.005761,0.0060136,0.1 190045,-0.0013002,-0.1088034,-0.003567,0.1188479,-0.0153056,-0.1112345 ,-0.0168004,0.0028147,0.0590934,-0.0177686,-0.0472167,-0.0436556,0.007 7539,0.0247699,0.0572469,-0.1383973,0.0266459,-0.0964294,0.0175902,0.0 298359,-0.028352,-0.0608681,0.001608,-0.0889294,0.788088,-0.7681454,-0 .1500263,-0.7084831,1.2069858,-0.0062876,-0.2959987,-0.0757919,1.47996 69,-0.4657189,0.3096916,0.0042212,0.3333162,-0.6909818,0.1243459,-0.10 44921,0.3368795,-0.752164,-0.5890079,0.4134067,0.1751298,0.3713075,-0. 6773162,-0.0897653,0.3629039,-0.2514785,-0.7374587,0.0773688,-0.005591 6,0.0096298,0.0088381,0.1364262,0.0148847,0.0112192,-0.0016359,0.08071 07,0.0236997,0.0028757,-0.0245028,0.0018843,0.1391521,0.0009012,-0.024 5246,-0.0006946,0.0477192,0.0879605,0.005143,0.005931,-0.0160112,0.136 6788,-0.0004191,0.0041267,0.0052967,0.0697829,1.188416,0.4144892,-0.45 92611,0.3233705,1.1666355,0.6470449,-0.3142374,0.6660631,1.1196591,-0. 7546977,-0.4375056,0.0145992,-0.2588698,-0.6664581,-0.248195,0.1292867 ,-0.1362291,-0.4877326,-0.497076,0.0338745,0.3078086,-0.0896903,-0.662 1887,-0.378372,0.1151475,-0.4824347,-0.8443846,-0.2342513,0.0345794,-0 .2366187,0.037783,0.0749423,-0.0468868,-0.2365447,-0.0417474,-0.003982 3\Polar=133.6878215,-4.4961344,68.8211408,3.3285272,5.199951,130.65161 49\PG=C01 [X(C6H3Br1N2O4)]\NImag=0\\0.56009934,-0.00745364,0.12048652, -0.03682687,-0.00056002,0.59637450,-0.11155001,0.00078749,0.03206683,0 .61855166,-0.00469291,-0.05983944,-0.00193719,0.01402973,0.16643392,-0 .03203123,0.00478365,-0.31605731,0.05688791,0.03050172,0.68305444,0.04 347802,-0.00471783,-0.08788461,-0.26668268,-0.00003504,-0.06307997,0.6 9973276,-0.00138437,0.00891339,0.00183763,0.00041401,-0.06357102,-0.00 596695,-0.01590914,0.14179609,-0.02183698,-0.00020193,-0.02983207,-0.1 4478354,-0.00574056,-0.19604406,-0.02011151,0.02823365,0.76227184,-0.0 2156729,0.00208128,0.03940884,-0.06350734,0.00154568,-0.03453578,-0.31 053244,0.01488116,0.13199247,0.74700019,0.00217123,-0.00407618,-0.0036 9531,0.00124841,0.00499799,0.00168653,0.01253655,-0.06558343,-0.008031 73,-0.02313408,0.13981117,0.03941034,-0.00355143,-0.06040332,0.0279221 6,0.00213370,0.07408611,0.05331636,-0.00757238,-0.18254214,0.03633037, 0.01820885,0.71232112,-0.05891152,0.00360812,0.02853767,-0.02112388,-0 .00079741,-0.03461235,0.03929822,0.00069684,0.03509196,-0.13399329,0.0 0277714,0.04503623,0.73281108,0.00141710,0.00874024,0.00021173,-0.0005 1796,-0.00389147,0.00102256,0.00044190,0.00675382,-0.00262594,0.002652 29,-0.06523485,-0.01298037,-0.03364784,0.14245171,-0.03747194,0.004084 82,0.07273455,-0.03288032,-0.00098267,-0.06417643,0.08997010,-0.003493 31,-0.02217898,-0.03357377,-0.00895918,-0.35943133,-0.03687675,0.01787 734,0.72853154,-0.27627176,0.00037124,0.04891271,0.03464257,0.00494405 ,0.09108131,-0.08243472,0.00150227,-0.00446678,0.04462862,-0.00165992, -0.08766930,-0.29147539,0.01216282,-0.05054879,0.71338391,0.00774148,- 0.06000730,0.00357654,-0.00234170,0.00297842,-0.00701144,0.00339605,-0 .00398704,0.00038381,-0.00324095,0.00510500,0.00257420,0.01352949,-0.0 6403982,0.00066082,-0.04845850,0.16870962,0.11305760,-0.00011009,-0.15 119569,0.02734697,-0.00128024,-0.02363159,-0.00268938,0.00096923,-0.00 276593,-0.02525071,0.00096020,-0.03416250,-0.13221633,0.00235861,-0.17 076966,0.00851854,-0.00642293,0.58595514,0.00709927,-0.00065021,0.0332 8899,-0.00600838,0.00102218,0.00338892,-0.00313346,-0.00026872,-0.0000 0365,-0.00699692,0.00148671,-0.00470900,0.01417034,0.00108865,-0.03087 792,-0.11497824,-0.00744348,0.00706356,0.61016856,-0.00535602,-0.00187 905,0.00027240,-0.00003450,0.00646790,-0.00285535,0.00235965,-0.001499 54,-0.00040433,0.00038296,0.00780389,0.00211791,-0.00358418,0.00034967 ,-0.00540761,-0.00798433,-0.07458113,0.00137593,-0.38312123,0.70500674 ,0.02232526,-0.00354426,-0.01188266,0.00062339,0.00164265,0.00346305,0 .00021433,-0.00007105,0.00127044,-0.00338119,0.00103012,0.00400349,-0. 01232491,0.00447286,-0.03354002,-0.00315424,-0.00210762,-0.14659016,-0 .01607828,-0.05543073,0.70620053,-0.00686269,0.00133010,-0.00400375,0. 00081703,-0.00135207,-0.00124274,0.00050958,0.00020079,-0.00003551,0.0 0124363,-0.00122281,0.00034069,-0.00089024,-0.00091121,0.00161546,0.01 760063,0.01373242,-0.01533036,-0.21268079,0.18334537,-0.11865427,0.239 71348,0.00423907,0.00011302,-0.00115818,-0.00025279,-0.00002221,0.0014 1044,-0.00075456,-0.00002411,-0.00010348,0.00108598,0.00016430,-0.0002 5678,-0.00165199,0.00188246,0.00380884,0.01533772,-0.00024828,0.023169 78,0.18111140,-0.33385594,0.18790287,-0.27254171,0.40185409,-0.0060709 9,0.00179839,-0.00302685,0.00086466,-0.00121701,0.00088422,-0.00137455 ,0.00031868,-0.00072080,-0.00056032,-0.00224243,-0.00204014,0.00565382 ,0.00003655,-0.00377791,-0.02500866,0.03903446,-0.03438949,-0.12573199 ,0.19033940,-0.28741188,0.14658185,-0.23000368,0.27858505,0.00128746,0 .00004835,-0.00047439,0.00060626,-0.00107258,0.00001363,0.00013332,0.0 0027582,-0.00005467,0.00182902,-0.00094029,0.00092687,-0.00571458,-0.0 0006575,-0.00188121,0.00235935,0.02091380,0.02320685,-0.28183969,0.210 44936,0.13290719,-0.03350381,0.07749072,-0.00031305,0.31165859,-0.0011 8195,0.00101067,-0.00247191,0.00109224,-0.00017192,0.00038153,-0.00058 767,0.00003317,0.00009958,-0.00013504,-0.00026335,-0.00096010,0.002628 49,0.00029411,0.00324940,0.02038670,0.00348148,-0.02054452,0.20819882, -0.30267035,-0.13190195,0.07881232,-0.06882041,-0.00156419,-0.30763182 ,0.36734163,-0.00769743,-0.00110988,-0.00541560,0.00137566,0.00109985, -0.00231771,0.00166408,-0.00016044,-0.00077155,-0.00005962,0.00073877, 0.00140920,0.00191377,-0.00252786,-0.00420495,0.04022959,-0.03325447,- 0.02937537,0.13426905,-0.13495819,-0.23327718,-0.01780901,0.01563926,0 .05308828,-0.15473000,0.15578963,0.22337322,-0.00232530,0.00068470,-0. 00284160,0.00031022,-0.00013919,-0.00088275,0.00137100,0.00042006,-0.0 0103271,0.00598235,-0.00016015,-0.00204952,-0.27466814,0.01712207,0.12 182650,-0.01896025,0.00160065,0.01330420,-0.00221715,0.00203901,0.0024 9131,0.00046639,-0.00066372,0.00005271,0.00229837,-0.00113218,-0.00003 052,0.28782761,0.00025134,0.00580043,0.00007288,-0.00012475,-0.0006703 2,0.00040939,0.00008204,0.00726123,-0.00047050,0.00054981,0.00474940,- 0.00033680,0.01722664,-0.04062720,-0.00853687,0.00085752,0.00553053,0. 00102083,-0.00051930,-0.00368047,-0.00184486,0.00105205,-0.00104187,0. 00160870,0.00022490,-0.00016588,-0.00108659,-0.01936778,0.02787527,-0. 00269639,-0.00001176,-0.00115754,-0.00120197,-0.00001088,-0.00115472,- 0.00017307,-0.00053092,-0.00555826,0.02664845,-0.00170285,-0.00788929, 0.12469620,-0.00789968,-0.12893397,-0.01473456,0.00069099,0.01071591,- 0.00179984,0.00136426,0.00129505,0.00008637,-0.00073008,0.00017126,0.0 0007545,-0.00063115,-0.00270252,-0.13111844,0.00921535,0.13433484,-0.0 0018556,-0.00000949,0.00091866,-0.00279467,0.00070430,0.00325397,-0.01 770666,0.00029183,-0.01566302,-0.26632304,0.00473299,-0.12905199,0.005 81983,-0.00000197,0.00289286,0.00164813,0.00033704,0.00108183,0.000393 08,0.00001742,0.00025778,-0.00006156,-0.00007979,0.00007662,-0.0000689 3,-0.00000809,-0.00004470,0.00045181,-0.00018366,-0.00026797,0.2786410 7,0.00010952,-0.00142179,-0.00023005,0.00086549,0.00721721,-0.00012310 ,0.00068072,0.00372396,0.00101772,0.00498455,-0.03927199,0.00123192,-0 .00081288,0.00374916,0.00001393,-0.00013798,0.00724177,-0.00065596,-0. 00035782,0.00048586,0.00001158,0.00011233,-0.00007095,-0.00020445,0.00 002691,-0.00012984,-0.00010549,-0.00030238,-0.00416748,0.00027594,-0.0 0536816,0.02703161,0.00092219,-0.00003891,-0.00109398,0.00327686,-0.00 057390,-0.00048900,0.01445322,-0.00025779,0.01211259,-0.12904402,0.001 63550,-0.13970030,-0.02723639,0.00061272,-0.01143948,0.00104978,-0.000 70946,-0.00495551,-0.00182376,0.00001830,0.00031142,0.00009711,0.00035 649,-0.00073044,0.00035957,-0.00006758,-0.00019615,0.00024579,0.000151 13,0.00108490,0.13734744,-0.00150876,0.14387954,-0.00357906,-0.0000032 3,-0.00208920,0.00432357,-0.00085307,-0.02620825,-0.05972586,-0.000247 53,0.01874336,0.00457246,0.00114498,0.02735832,-0.00466446,0.00056588, 0.00280178,-0.00170067,0.00010255,-0.00020882,-0.00015853,0.00030232,0 .00006245,0.00010837,-0.00016134,0.00007975,0.00019239,-0.00012328,0.0 0002564,0.00022472,-0.00003623,0.00123697,0.00094507,-0.00024365,-0.00 051177,0.06040735,0.00011422,0.00581725,-0.00004074,-0.00129066,0.0056 0869,0.00069112,0.00032629,-0.04006197,-0.01463727,0.00008710,0.004733 44,-0.00119129,0.00067541,0.00724936,-0.00024325,-0.00028649,-0.000670 84,0.00027292,-0.00015575,-0.00056325,-0.00033102,0.00023212,-0.000112 36,0.00022561,0.00005652,0.00000194,0.00001414,-0.00000935,-0.00025612 ,0.00000734,-0.00019269,-0.00416816,0.00016536,-0.00030064,0.02724123, -0.00224321,-0.00046373,0.00008060,0.00179723,-0.00087581,-0.01264706, 0.01589434,-0.01418618,-0.34444427,-0.00135040,-0.00038221,-0.00646421 ,0.00193564,-0.00054981,0.00048871,0.00009888,0.00009192,0.00085730,0. 00007561,0.00002618,-0.00037828,0.00002706,-0.00000148,0.00013531,-0.0 0010938,0.00000983,0.00011499,-0.00022000,0.00001783,-0.00027370,0.000 00716,0.00031304,0.00059265,-0.01899783,0.01635021,0.36238466,0.013924 08,0.00271910,0.01920905,-0.13869158,0.00674617,0.00891285,-0.04128402 ,-0.00362416,0.01487848,-0.00142119,-0.00122697,-0.00616210,0.00048555 ,0.00015591,-0.00162677,0.00322885,-0.00176987,-0.00396287,0.00205675, -0.00095561,0.00401034,-0.00136168,0.00084953,-0.00207953,0.00014274,- 0.00022670,-0.00240389,-0.00027537,0.00035566,0.00012158,-0.00028771,0 .00015803,0.00059626,0.00087829,0.00174620,0.00096606,0.68648666,0.001 18498,-0.00206697,0.00468995,0.00368876,-0.07503573,0.00834048,0.00761 298,0.00024662,0.00006931,-0.00169480,0.00788986,0.00091507,-0.0006988 9,-0.00145093,-0.00223801,0.00268368,0.00646537,-0.00091547,0.00093407 ,0.00065410,0.00048937,-0.00119174,0.00002878,-0.00025491,-0.00035903, 0.00007481,0.00031355,-0.00016668,-0.00056348,-0.00026820,0.00002176,0 .00047643,-0.00003226,-0.00218940,-0.00364226,-0.00128600,0.21956327,0 .68306645,0.02999527,-0.00150734,-0.01852386,0.01902941,0.00604483,-0. 12244070,-0.00349510,0.00072530,0.02201590,-0.00753758,-0.00051910,-0. 00166233,-0.00179085,0.00027316,-0.00239457,-0.00109505,0.00004122,-0. 00577360,0.00155525,-0.00064182,-0.00067821,-0.00065701,-0.00009146,0. 00055593,-0.00006415,-0.00000132,0.00013697,0.00013261,-0.00001462,-0. 00025988,-0.00147851,0.00035750,0.00100200,-0.00336749,-0.00028626,-0. 00183207,-0.03580851,0.32137802,0.65190018,-0.00783058,-0.00189137,-0. 00577343,-0.04203894,-0.04003152,0.00263037,-0.00040322,0.00033907,0.0 0547031,-0.00142451,0.00258210,0.00079371,-0.00103736,-0.00033754,-0.0 0060165,0.00073539,0.00165230,0.00096275,-0.00088604,0.00081784,-0.002 31473,0.00092157,-0.00048909,0.00113293,0.00002391,-0.00006131,0.00108 179,0.00016570,-0.00031296,0.00004687,-0.00053557,0.00014117,0.0003154 5,0.00025520,-0.00194477,0.00011644,-0.38278235,-0.24949225,-0.0549203 6,0.40427588,-0.00055624,0.00026291,-0.00411843,-0.02665211,0.00153565 ,-0.00401496,-0.00265278,0.00187773,0.00311885,-0.00023327,0.00012056, -0.00111838,0.00043965,-0.00003634,0.00063329,-0.00115407,-0.00006078, 0.00080634,-0.00025387,0.00001228,-0.00074258,0.00038106,-0.00008920,0 .00030668,-0.00000201,0.00008562,0.00033013,0.00006494,-0.00010653,0.0 0013987,-0.00027802,-0.00006747,0.00022345,0.00090887,-0.00101697,0.00 024723,-0.24643508,-0.31803336,-0.08155490,0.32516125,0.37992072,-0.00 358127,-0.00026313,-0.00221838,0.01274509,0.00415792,0.02347534,0.0013 2534,0.00090179,-0.00425973,0.00168104,0.00005389,0.00067441,0.0007313 7,-0.00007392,0.00083904,-0.00119690,0.00069114,0.00100447,-0.00086315 ,0.00097922,0.00009719,0.00083271,-0.00022956,-0.00004200,0.00032010,- 0.00041842,-0.00015886,-0.00000630,-0.00011158,0.00007181,0.00031811,- 0.00019645,-0.00025974,0.00018405,-0.00026217,0.00035352,-0.04781994,- 0.08267733,-0.13314657,0.08339190,0.14538807,0.13594191,-0.00723951,0. 00125713,-0.00344175,0.00266457,0.02001923,0.04006091,-0.00452259,0.00 240527,0.00132518,0.00184941,-0.00030546,-0.00007674,0.00004544,-0.000 00624,0.00172446,-0.00123648,-0.00052529,0.00223107,-0.00083783,-0.000 06721,-0.00191841,0.00043353,-0.00031931,0.00087289,-0.00009557,0.0002 1366,0.00094983,0.00009704,-0.00004149,0.00007461,-0.00004320,0.000081 38,-0.00005466,-0.00165489,0.00088114,0.00196753,-0.13570818,0.0231561 1,0.05712966,0.02690501,-0.04988350,-0.05121975,0.11805606,0.00290127, 0.00091269,0.00002697,0.00911696,0.00368286,-0.02788812,-0.00390115,0. 00036947,-0.00086730,0.00084804,-0.00029257,-0.00032721,0.00016912,0.0 0002400,0.00053669,-0.00081051,-0.00014431,-0.00086760,0.00011890,0.00 006322,0.00023741,0.00039086,0.00008331,-0.00014242,0.00013009,-0.0001 7587,-0.00032180,0.00004407,0.00000054,0.00010944,0.00005614,-0.000132 23,-0.00001960,0.00107052,-0.00021836,0.00066129,0.02142451,-0.2960467 5,-0.24530096,-0.03530814,-0.06444922,-0.07102361,0.00302432,0.3562611 7,0.00379152,-0.00067111,0.00320663,0.02269927,-0.03350440,-0.02986880 ,-0.00257075,-0.00089001,-0.00546541,0.00096957,0.00111730,0.00141855, -0.00001417,-0.00030632,-0.00067471,0.00092454,0.00142947,-0.00049992, 0.00043098,0.00043066,0.00112899,0.00013043,0.00015491,-0.00056576,0.0 0014052,-0.00025450,-0.00064226,-0.00006289,-0.00004648,0.00021132,0.0 0034798,-0.00007841,-0.00021979,0.00204227,-0.00076250,0.00130874,0.05 564883,-0.24863178,-0.38607753,-0.03326056,-0.06272562,-0.01168622,-0. 05060845,0.34531189,0.42807013,-0.12956490,0.00183825,-0.05900716,-0.0 0951840,-0.00003755,-0.01363680,0.00190274,0.00000681,0.00048659,-0.00 133968,-0.00003043,-0.00171640,-0.00015161,-0.00011810,0.00550795,-0.0 3116995,0.00077402,-0.01711491,-0.00415096,0.00138914,-0.00506602,-0.0 0645344,-0.00320012,0.00582386,0.00069117,-0.00024419,0.00126578,-0.00 074902,-0.00001378,-0.00099426,0.00010791,0.00006277,0.00000692,-0.000 42395,0.00006135,0.00003489,-0.00539085,-0.00305283,0.00237241,0.00365 590,0.00114518,0.00315758,0.00128718,0.00072503,-0.00060907,0.18126785 ,0.00049493,-0.02276638,0.00352371,-0.00002862,0.00427947,-0.00136751, 0.00112199,0.00375162,0.00016012,-0.00066072,-0.00065324,0.00111308,-0 .00055771,0.00378609,-0.00100422,0.00224580,0.00422731,-0.00013702,-0. 00119035,-0.00211392,0.00018720,-0.00236987,0.00015937,0.00196062,0.00 045499,0.00007420,-0.00040062,-0.00003407,0.00006193,-0.00001766,-0.00 003960,-0.00049609,0.00004532,0.00006327,0.00005836,0.00002768,0.00052 001,-0.00206295,0.00109775,-0.00082477,0.00004439,0.00308412,0.0001102 6,0.00006205,-0.00057312,0.00069446,0.01158781,-0.05904588,0.00136672, -0.07158902,-0.02776963,0.00054200,-0.01613578,0.00454117,0.00014276,- 0.00308758,-0.00173734,0.00010168,0.00038269,0.00147510,0.00009836,-0. 00107184,-0.00294106,0.00033134,0.00557659,0.00181523,0.00277376,-0.00 401177,0.00802096,0.00013212,-0.00071479,-0.00032334,-0.00071435,0.000 93950,0.00019161,-0.00004783,0.00004477,0.00000378,-0.00011899,0.00010 128,-0.00115124,0.00002779,-0.00027690,-0.00447984,0.00010821,-0.00282 168,0.00092820,0.00308096,-0.01068619,0.00098362,-0.00012508,0.0003560 6,0.07948866,-0.00769945,0.10299466\\-0.00002286,-0.00000241,-0.000020 87,0.00006075,-0.00000269,-0.00001843,-0.00002550,0.00001363,0.0000088 0,-0.00000970,-0.00000005,-0.00000662,-0.00000633,-0.00001204,-0.00002 573,0.00000763,0.00000159,0.00006434,0.00001105,-0.00004264,-0.0000451 2,-0.00001283,0.00000420,0.00000534,-0.00000295,-0.00001879,0.00002948 ,0.00000132,-0.00001323,0.00000010,-0.00000060,-0.00000028,-0.00000061 ,0.00000082,0.00001287,0.00000084,-0.00003145,0.00004407,0.00003005,-0 .00000267,-0.00000426,-0.00000293,0.00002273,0.00001687,-0.00001470,0. 00001059,0.00000317,-0.00000394\\\@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 7 hours 46 minutes 51.1 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 19:36:10 2016.