Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200964/Gau-4677.inp" -scrdir="/scratch/webmo-13362/200964/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4678. 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 24-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; ---------------------------------------------- C6H6OBr(+1) para bromination of phenol arenium ---------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 O 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Br 1 B13 2 A12 3 D11 0 Variables: B1 1.56825 B2 1.54196 B3 1.34298 B4 1.3459 B5 1.50307 B6 1.10453 B7 1.10378 B8 1.36397 B9 0.97147 B10 1.10226 B11 1.0917 B12 1.11442 B13 1.95957 A1 117.82333 A2 120.61386 A3 119.71019 A4 109.02709 A5 116.51477 A6 117.02754 A7 120.31482 A8 110.06208 A9 118.87073 A10 120.96984 A11 109.73362 A12 109.37297 D1 17.67873 D2 -9.87022 D3 -14.79106 D4 -171.7961 D5 -179.30153 D6 170.97985 D7 3.45609 D8 -170.90837 D9 157.89426 D10 -136.21709 D11 106.40875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5683 estimate D2E/DX2 ! ! R2 R(1,6) 1.5031 estimate D2E/DX2 ! ! R3 R(1,13) 1.1144 estimate D2E/DX2 ! ! R4 R(1,14) 1.9596 estimate D2E/DX2 ! ! R5 R(2,3) 1.542 estimate D2E/DX2 ! ! R6 R(2,12) 1.0917 estimate D2E/DX2 ! ! R7 R(3,4) 1.343 estimate D2E/DX2 ! ! R8 R(3,11) 1.1023 estimate D2E/DX2 ! ! R9 R(4,5) 1.3459 estimate D2E/DX2 ! ! R10 R(4,9) 1.364 estimate D2E/DX2 ! ! R11 R(5,6) 1.3426 estimate D2E/DX2 ! ! R12 R(5,8) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.1045 estimate D2E/DX2 ! ! R14 R(9,10) 0.9715 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.0271 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.7336 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.373 estimate D2E/DX2 ! ! A4 A(6,1,13) 110.7251 estimate D2E/DX2 ! ! A5 A(6,1,14) 110.7229 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.2348 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.8233 estimate D2E/DX2 ! ! A8 A(1,2,12) 120.9698 estimate D2E/DX2 ! ! A9 A(3,2,12) 120.7943 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.6139 estimate D2E/DX2 ! ! A11 A(2,3,11) 118.8707 estimate D2E/DX2 ! ! A12 A(4,3,11) 119.9551 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.7102 estimate D2E/DX2 ! ! A14 A(3,4,9) 120.3148 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.9695 estimate D2E/DX2 ! ! A16 A(4,5,6) 125.9875 estimate D2E/DX2 ! ! A17 A(4,5,8) 116.9849 estimate D2E/DX2 ! ! A18 A(6,5,8) 117.0275 estimate D2E/DX2 ! ! A19 A(1,6,5) 124.6764 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.5148 estimate D2E/DX2 ! ! A21 A(5,6,7) 118.7938 estimate D2E/DX2 ! ! A22 A(4,9,10) 110.0621 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -14.7911 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 157.8943 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -136.2171 estimate D2E/DX2 ! ! D4 D(13,1,2,12) 36.4682 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 106.4087 estimate D2E/DX2 ! ! D6 D(14,1,2,12) -80.9059 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 6.7708 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -171.7961 estimate D2E/DX2 ! ! D9 D(13,1,6,5) 127.5917 estimate D2E/DX2 ! ! D10 D(13,1,6,7) -50.9752 estimate D2E/DX2 ! ! D11 D(14,1,6,5) -113.6022 estimate D2E/DX2 ! ! D12 D(14,1,6,7) 67.8309 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 17.6787 estimate D2E/DX2 ! ! D14 D(1,2,3,11) -170.9084 estimate D2E/DX2 ! ! D15 D(12,2,3,4) -155.02 estimate D2E/DX2 ! ! D16 D(12,2,3,11) 16.3928 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -9.8702 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 170.9799 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 178.8097 estimate D2E/DX2 ! ! D20 D(11,3,4,9) -0.3402 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.4407 estimate D2E/DX2 ! ! D22 D(3,4,5,8) -179.4884 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 179.5936 estimate D2E/DX2 ! ! D24 D(9,4,5,8) -0.3355 estimate D2E/DX2 ! ! D25 D(3,4,9,10) 3.4561 estimate D2E/DX2 ! ! D26 D(5,4,9,10) -175.6916 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 0.7694 estimate D2E/DX2 ! ! D28 D(4,5,6,7) 179.3061 estimate D2E/DX2 ! ! D29 D(8,5,6,1) -179.3015 estimate D2E/DX2 ! ! D30 D(8,5,6,7) -0.7648 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 76 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 1.568251 3 6 0 1.363700 0.000000 2.287958 4 6 0 2.482533 0.350991 1.633270 5 6 0 2.450899 0.512511 0.297470 6 6 0 1.373861 0.362760 -0.490023 7 1 0 1.480209 0.536709 -1.575575 8 1 0 3.397781 0.792750 -0.195704 9 8 0 3.651683 0.526969 2.313371 10 1 0 3.527127 0.309818 3.252029 11 1 0 1.389509 -0.152524 3.379308 12 1 0 -0.928450 0.119179 2.130027 13 1 0 -0.757321 0.725811 -0.376280 14 35 0 -0.522211 -1.773323 -0.650020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568251 0.000000 3 C 2.663537 1.541965 0.000000 4 C 2.992280 2.508066 1.342981 0.000000 5 C 2.521520 2.807928 2.325234 1.345902 0.000000 6 C 1.503067 2.501116 2.801585 2.395343 1.342603 7 H 2.227445 3.516065 3.902373 3.366873 2.109769 8 H 3.494520 3.909592 3.306738 2.092361 1.103784 9 O 4.354787 3.763999 2.348022 1.363971 2.346476 10 H 4.807525 3.920678 2.388689 1.926979 3.150994 11 H 3.657010 2.287778 1.102259 2.120584 3.326642 12 H 2.326636 1.091702 2.300673 3.454751 3.864320 13 H 1.114416 2.209420 3.481909 3.830853 3.285135 14 Br 1.959567 2.887577 3.915744 4.330660 3.868095 6 7 8 9 10 6 C 0.000000 7 H 1.104532 0.000000 8 H 2.089921 2.376275 0.000000 9 O 3.615862 4.454133 2.535855 0.000000 10 H 4.317674 5.248534 3.483793 0.971466 0.000000 11 H 3.903522 5.003412 4.208017 2.591402 2.190746 12 H 3.496373 4.439307 4.957721 4.601904 4.598629 13 H 2.164874 2.545704 4.159563 5.168469 5.629757 14 Br 2.860689 3.194149 4.707173 5.611989 5.996882 11 12 13 14 11 H 0.000000 12 H 2.647161 0.000000 13 H 4.414158 2.584349 0.000000 14 Br 4.745223 3.387514 2.525050 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.504931 -0.048959 0.900648 2 6 0 -0.341930 1.262016 0.747084 3 6 0 -1.699240 1.161279 0.022365 4 6 0 -2.298905 -0.028779 -0.144259 5 6 0 -1.628021 -1.159754 0.142552 6 6 0 -0.370118 -1.234948 0.605810 7 1 0 0.062007 -2.230152 0.812757 8 1 0 -2.160820 -2.112823 -0.019084 9 8 0 -3.576086 -0.095772 -0.618325 10 1 0 -3.896449 0.794202 -0.839820 11 1 0 -2.238044 2.089203 -0.229872 12 1 0 -0.039601 2.187242 1.241420 13 1 0 0.918372 -0.111003 1.933673 14 35 0 2.027512 0.012696 -0.331362 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8349525 0.6924708 0.6507389 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 539.3384398514 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 7.45D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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(RB3LYP) = -2878.83461397 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0066 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.08723 -62.04899 -56.57064 -56.56562 -56.56545 Alpha occ. eigenvalues -- -19.40255 -10.48758 -10.46958 -10.45707 -10.42358 Alpha occ. eigenvalues -- -10.41960 -10.39016 -8.76010 -6.71643 -6.70000 Alpha occ. eigenvalues -- -6.69948 -2.83150 -2.82707 -2.82664 -2.81356 Alpha occ. eigenvalues -- -2.81355 -1.27807 -1.07032 -0.99794 -0.95597 Alpha occ. eigenvalues -- -0.91055 -0.84182 -0.81551 -0.75742 -0.69922 Alpha occ. eigenvalues -- -0.68069 -0.65799 -0.63256 -0.62249 -0.60755 Alpha occ. eigenvalues -- -0.58840 -0.56679 -0.55189 -0.49696 -0.46806 Alpha occ. eigenvalues -- -0.44865 -0.44157 Alpha virt. eigenvalues -- -0.32146 -0.22282 -0.16779 -0.11071 -0.09192 Alpha virt. eigenvalues -- -0.07668 -0.04661 -0.03466 -0.03307 -0.01387 Alpha virt. eigenvalues -- 0.01383 0.04718 0.06162 0.09922 0.12795 Alpha virt. eigenvalues -- 0.15813 0.21162 0.24855 0.27441 0.27901 Alpha virt. eigenvalues -- 0.29298 0.30549 0.31202 0.31512 0.33246 Alpha virt. eigenvalues -- 0.33827 0.37599 0.38368 0.39324 0.39786 Alpha virt. eigenvalues -- 0.40554 0.41986 0.43614 0.44971 0.46007 Alpha virt. eigenvalues -- 0.53629 0.55429 0.57129 0.58656 0.63213 Alpha virt. eigenvalues -- 0.64968 0.66359 0.67309 0.69427 0.71964 Alpha virt. eigenvalues -- 0.72472 0.73669 0.75973 0.80983 0.82484 Alpha virt. eigenvalues -- 0.84589 0.88129 0.91653 0.95983 0.99068 Alpha virt. eigenvalues -- 1.07705 1.10947 1.13836 1.19853 1.21585 Alpha virt. eigenvalues -- 1.27218 1.28049 1.33294 1.35830 1.39973 Alpha virt. eigenvalues -- 1.49958 1.52501 1.56803 1.60355 1.62109 Alpha virt. eigenvalues -- 1.63874 1.71445 1.72820 1.73187 1.75591 Alpha virt. eigenvalues -- 1.79472 1.82390 1.87142 1.91163 1.96604 Alpha virt. eigenvalues -- 2.02750 2.03912 2.09007 2.19324 2.21754 Alpha virt. eigenvalues -- 2.28418 2.29865 2.34277 2.40417 2.42624 Alpha virt. eigenvalues -- 2.43784 2.46365 2.57944 2.69093 2.90335 Alpha virt. eigenvalues -- 3.09180 3.73353 3.82265 3.92219 4.03788 Alpha virt. eigenvalues -- 4.11470 4.21367 4.47138 8.44640 72.87884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.165974 0.309026 -0.022391 -0.034229 -0.021971 0.313622 2 C 0.309026 5.062709 0.457307 0.010357 -0.028705 -0.036747 3 C -0.022391 0.457307 5.146511 0.462001 -0.092978 -0.033652 4 C -0.034229 0.010357 0.462001 4.365307 0.477329 0.005120 5 C -0.021971 -0.028705 -0.092978 0.477329 4.901436 0.580768 6 C 0.313622 -0.036747 -0.033652 0.005120 0.580768 4.983080 7 H -0.042086 0.003742 0.000118 0.004252 -0.022619 0.363481 8 H 0.004814 -0.000289 0.008117 -0.033149 0.353256 -0.037449 9 O -0.000082 0.002980 -0.067168 0.338695 -0.050311 0.003600 10 H 0.000011 0.000203 -0.001427 -0.022701 0.006132 -0.000220 11 H 0.002432 -0.026511 0.356339 -0.038202 0.006551 -0.000052 12 H -0.029742 0.357546 -0.021473 0.001337 0.000358 0.002973 13 H 0.358827 -0.034446 0.002606 -0.000079 0.002345 -0.036116 14 Br 0.260753 -0.034487 0.001040 -0.000996 0.001876 -0.043214 7 8 9 10 11 12 1 C -0.042086 0.004814 -0.000082 0.000011 0.002432 -0.029742 2 C 0.003742 -0.000289 0.002980 0.000203 -0.026511 0.357546 3 C 0.000118 0.008117 -0.067168 -0.001427 0.356339 -0.021473 4 C 0.004252 -0.033149 0.338695 -0.022701 -0.038202 0.001337 5 C -0.022619 0.353256 -0.050311 0.006132 0.006551 0.000358 6 C 0.363481 -0.037449 0.003600 -0.000220 -0.000052 0.002973 7 H 0.461800 -0.006854 -0.000039 0.000003 0.000005 -0.000080 8 H -0.006854 0.484168 -0.003195 -0.000152 -0.000155 0.000005 9 O -0.000039 -0.003195 8.087562 0.242829 -0.005537 -0.000026 10 H 0.000003 -0.000152 0.242829 0.309781 0.006727 -0.000008 11 H 0.000005 -0.000155 -0.005537 0.006727 0.489014 -0.001942 12 H -0.000080 0.000005 -0.000026 -0.000008 -0.001942 0.432307 13 H -0.002361 -0.000099 0.000003 0.000000 -0.000047 -0.001796 14 Br 0.000908 -0.000135 0.000004 -0.000001 -0.000103 0.001069 13 14 1 C 0.358827 0.260753 2 C -0.034446 -0.034487 3 C 0.002606 0.001040 4 C -0.000079 -0.000996 5 C 0.002345 0.001876 6 C -0.036116 -0.043214 7 H -0.002361 0.000908 8 H -0.000099 -0.000135 9 O 0.000003 0.000004 10 H 0.000000 -0.000001 11 H -0.000047 -0.000103 12 H -0.001796 0.001069 13 H 0.472246 -0.032544 14 Br -0.032544 34.752300 Mulliken charges: 1 1 C -0.264958 2 C -0.042686 3 C -0.194951 4 C 0.464958 5 C -0.113466 6 C -0.065195 7 H 0.239729 8 H 0.231117 9 O -0.549314 10 H 0.458823 11 H 0.211481 12 H 0.259474 13 H 0.271463 14 Br 0.093527 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006505 2 C 0.216787 3 C 0.016530 4 C 0.464958 5 C 0.117650 6 C 0.174535 9 O -0.090492 14 Br 0.093527 Electronic spatial extent (au): = 1590.1181 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9627 Y= 1.7629 Z= 1.8665 Tot= 5.5875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8241 YY= -43.7372 ZZ= -51.7848 XY= -6.8420 XZ= 3.9330 YZ= -0.8295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2913 YY= -0.6218 ZZ= -8.6695 XY= -6.8420 XZ= 3.9330 YZ= -0.8295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7575 YYY= 1.5255 ZZZ= -7.3932 XYY= -0.9973 XXY= 26.9806 XXZ= -25.1434 XZZ= 18.9474 YZZ= 3.3803 YYZ= 1.9722 XYZ= 6.4519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3881 YYYY= -239.1999 ZZZZ= -142.6549 XXXY= -110.8260 XXXZ= 32.0459 YYYX= -5.2788 YYYZ= 2.3737 ZZZX= -0.7847 ZZZY= 1.1243 XXYY= -224.0745 XXZZ= -223.7630 YYZZ= -69.0594 XXYZ= -27.0361 YYXZ= 5.6528 ZZXY= -6.3738 N-N= 5.393384398514D+02 E-N=-7.910094401384D+03 KE= 2.860045975596D+03 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010325681 0.033573878 0.044710507 2 6 0.090090946 -0.002147775 0.009010133 3 6 -0.149101470 -0.014443308 0.011853207 4 6 0.058192700 -0.004154031 0.058627854 5 6 0.042975229 0.023799120 -0.084703755 6 6 -0.019639648 -0.005042272 -0.024035858 7 1 -0.001298846 -0.006009903 0.011090373 8 1 -0.008198831 -0.002119195 0.004921200 9 8 -0.027559593 -0.002882837 -0.030384404 10 1 0.001365139 0.000422274 0.004600292 11 1 -0.006861887 0.003647968 -0.009551273 12 1 0.003407315 -0.011476018 -0.000955571 13 1 0.006699887 -0.009798850 0.003249160 14 35 -0.000396622 -0.003369052 0.001568133 ------------------------------------------------------------------- Cartesian Forces: Max 0.149101470 RMS 0.035812134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104948405 RMS 0.021040104 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00573 0.01494 0.01569 0.01628 Eigenvalues --- 0.02168 0.02644 0.02771 0.02827 0.05621 Eigenvalues --- 0.07325 0.09869 0.15289 0.15625 0.15842 Eigenvalues --- 0.15957 0.16000 0.16000 0.16006 0.21798 Eigenvalues --- 0.22257 0.23423 0.24997 0.25925 0.27857 Eigenvalues --- 0.31495 0.32137 0.33186 0.33267 0.33434 Eigenvalues --- 0.34617 0.52153 0.53079 0.53100 0.53917 Eigenvalues --- 0.56364 RFO step: Lambda=-7.16937060D-02 EMin= 2.45682479D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.05566856 RMS(Int)= 0.00226093 Iteration 2 RMS(Cart)= 0.00296240 RMS(Int)= 0.00051808 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00051808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96356 -0.02994 0.00000 -0.07305 -0.07278 2.89079 R2 2.84039 -0.00564 0.00000 -0.01488 -0.01422 2.82616 R3 2.10594 -0.01203 0.00000 -0.02183 -0.02183 2.08411 R4 3.70305 0.00263 0.00000 0.00823 0.00823 3.71128 R5 2.91389 -0.10495 0.00000 -0.21374 -0.21422 2.69967 R6 2.06302 -0.00464 0.00000 -0.00793 -0.00793 2.05509 R7 2.53787 0.07011 0.00000 0.08211 0.08147 2.61934 R8 2.08297 -0.01012 0.00000 -0.01779 -0.01779 2.06518 R9 2.54339 0.07402 0.00000 0.08878 0.08853 2.63192 R10 2.57753 -0.03563 0.00000 -0.04285 -0.04285 2.53468 R11 2.53715 0.00420 0.00000 0.00659 0.00697 2.54412 R12 2.08585 -0.00977 0.00000 -0.01724 -0.01724 2.06861 R13 2.08726 -0.01197 0.00000 -0.02117 -0.02117 2.06610 R14 1.83580 0.00417 0.00000 0.00494 0.00494 1.84075 A1 1.90288 0.03316 0.00000 0.06219 0.06309 1.96597 A2 1.91521 -0.00580 0.00000 -0.00255 -0.00432 1.91090 A3 1.90892 -0.01629 0.00000 -0.03732 -0.03687 1.87205 A4 1.93252 -0.00780 0.00000 0.00322 0.00258 1.93510 A5 1.93248 -0.00810 0.00000 -0.02309 -0.02323 1.90925 A6 1.87160 0.00382 0.00000 -0.00456 -0.00472 1.86688 A7 2.05641 0.01800 0.00000 0.03158 0.03141 2.08781 A8 2.11132 -0.00822 0.00000 -0.01158 -0.01160 2.09972 A9 2.10826 -0.00930 0.00000 -0.01714 -0.01728 2.09098 A10 2.10511 -0.00704 0.00000 -0.01209 -0.01352 2.09159 A11 2.07469 -0.00314 0.00000 -0.01352 -0.01291 2.06178 A12 2.09361 0.01065 0.00000 0.02814 0.02875 2.12236 A13 2.08934 0.00508 0.00000 0.03004 0.02903 2.11836 A14 2.09989 0.01154 0.00000 0.01626 0.01675 2.11664 A15 2.09386 -0.01662 0.00000 -0.04619 -0.04570 2.04817 A16 2.19890 -0.03373 0.00000 -0.06663 -0.06658 2.13232 A17 2.04177 0.01627 0.00000 0.03147 0.03144 2.07321 A18 2.04252 0.01746 0.00000 0.03516 0.03513 2.07765 A19 2.17601 -0.01379 0.00000 -0.03535 -0.03439 2.14162 A20 2.03357 0.00582 0.00000 0.01438 0.01387 2.04744 A21 2.07334 0.00798 0.00000 0.02119 0.02070 2.09404 A22 1.92095 0.00408 0.00000 0.01256 0.01256 1.93351 D1 -0.25815 0.00029 0.00000 0.02288 0.02407 -0.23409 D2 2.75577 0.00386 0.00000 0.04692 0.04781 2.80358 D3 -2.37744 -0.00742 0.00000 -0.01875 -0.01834 -2.39578 D4 0.63649 -0.00385 0.00000 0.00529 0.00540 0.64189 D5 1.85718 0.00088 0.00000 0.01013 0.01044 1.86763 D6 -1.41207 0.00445 0.00000 0.03417 0.03419 -1.37789 D7 0.11817 -0.00628 0.00000 -0.02165 -0.02119 0.09698 D8 -2.99841 -0.00646 0.00000 -0.03238 -0.03225 -3.03066 D9 2.22689 0.00307 0.00000 0.01740 0.01832 2.24522 D10 -0.88969 0.00289 0.00000 0.00667 0.00726 -0.88242 D11 -1.98273 -0.00234 0.00000 -0.00099 -0.00049 -1.98322 D12 1.18387 -0.00252 0.00000 -0.01172 -0.01155 1.17233 D13 0.30855 -0.00665 0.00000 -0.04018 -0.03974 0.26881 D14 -2.98291 -0.00218 0.00000 -0.01843 -0.01862 -3.00154 D15 -2.70561 -0.01029 0.00000 -0.06460 -0.06378 -2.76939 D16 0.28611 -0.00582 0.00000 -0.04285 -0.04266 0.24345 D17 -0.17227 0.00273 0.00000 0.02187 0.02180 -0.15046 D18 2.98416 0.00234 0.00000 0.01405 0.01375 2.99791 D19 3.12082 -0.00059 0.00000 0.00350 0.00365 3.12447 D20 -0.00594 -0.00098 0.00000 -0.00432 -0.00441 -0.01034 D21 0.00769 0.00057 0.00000 -0.00275 -0.00304 0.00465 D22 -3.13266 0.00014 0.00000 -0.00128 -0.00119 -3.13385 D23 3.13450 0.00120 0.00000 0.00558 0.00522 3.13972 D24 -0.00585 0.00077 0.00000 0.00705 0.00707 0.00122 D25 0.06032 -0.00049 0.00000 -0.00172 -0.00179 0.05853 D26 -3.06640 -0.00107 0.00000 -0.01021 -0.01014 -3.07654 D27 0.01343 0.00028 0.00000 0.00136 0.00160 0.01503 D28 3.12948 0.00043 0.00000 0.01220 0.01283 -3.14088 D29 -3.12940 0.00072 0.00000 -0.00012 -0.00026 -3.12966 D30 -0.01335 0.00086 0.00000 0.01072 0.01097 -0.00238 Item Value Threshold Converged? Maximum Force 0.104948 0.000450 NO RMS Force 0.021040 0.000300 NO Maximum Displacement 0.226142 0.001800 NO RMS Displacement 0.057561 0.001200 NO Predicted change in Energy=-3.669110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049645 0.031401 0.049213 2 6 0 0.049939 -0.001140 1.578606 3 6 0 1.291877 -0.001981 2.284654 4 6 0 2.460520 0.344817 1.624911 5 6 0 2.487520 0.525109 0.244143 6 6 0 1.388428 0.379050 -0.519510 7 1 0 1.450618 0.528591 -1.600780 8 1 0 3.435381 0.791562 -0.234236 9 8 0 3.612617 0.512591 2.290945 10 1 0 3.498417 0.307173 3.236248 11 1 0 1.269840 -0.159816 3.365819 12 1 0 -0.884843 0.073894 2.129267 13 1 0 -0.722122 0.735804 -0.303630 14 35 0 -0.478517 -1.755404 -0.571566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529740 0.000000 3 C 2.557627 1.428606 0.000000 4 C 2.897132 2.435720 1.386094 0.000000 5 C 2.494991 2.828344 2.423029 1.392751 0.000000 6 C 1.495541 2.517576 2.831580 2.397727 1.346292 7 H 2.220900 3.514400 3.924704 3.385079 2.116346 8 H 3.481580 3.921223 3.401342 2.146243 1.094662 9 O 4.236942 3.669335 2.377111 1.341297 2.335680 10 H 4.703964 3.838598 2.422793 1.917043 3.165770 11 H 3.539112 2.169669 1.092847 2.168671 3.420048 12 H 2.280723 1.087509 2.183578 3.393999 3.889745 13 H 1.102862 2.163788 3.361508 3.741838 3.262859 14 Br 1.963923 2.824880 3.790354 4.227692 3.829294 6 7 8 9 10 6 C 0.000000 7 H 1.093332 0.000000 8 H 2.107502 2.424022 0.000000 9 O 3.586574 4.451968 2.546719 0.000000 10 H 4.308473 5.257314 3.504691 0.974082 0.000000 11 H 3.924311 5.017339 4.307561 2.663849 2.280663 12 H 3.503841 4.424294 4.976498 4.521697 4.526897 13 H 2.151348 2.538963 4.158456 5.056838 5.525162 14 Br 2.836209 3.161878 4.681819 5.484082 5.879598 11 12 13 14 11 H 0.000000 12 H 2.495264 0.000000 13 H 4.270234 2.526577 0.000000 14 Br 4.594089 3.287238 2.517389 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.454529 -0.075864 0.903915 2 6 0 -0.340372 1.221805 0.748059 3 6 0 -1.600132 1.201672 0.074625 4 6 0 -2.244024 -0.005457 -0.147859 5 6 0 -1.615050 -1.221053 0.109961 6 6 0 -0.359366 -1.290763 0.590484 7 1 0 0.100050 -2.264749 0.779326 8 1 0 -2.160524 -2.149242 -0.088051 9 8 0 -3.495820 -0.048862 -0.627648 10 1 0 -3.820511 0.847438 -0.827795 11 1 0 -2.084346 2.157317 -0.141229 12 1 0 0.000872 2.135508 1.229073 13 1 0 0.869041 -0.133086 1.924312 14 35 0 1.979670 0.023305 -0.329416 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7335620 0.7259890 0.6765725 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 544.9341930237 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 7.45D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.014197 0.000536 0.002257 Ang= -1.65 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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(RB3LYP) = -2878.87331444 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003653395 0.025418406 0.027628811 2 6 0.051922762 0.000781759 0.002754612 3 6 -0.077910985 -0.003995646 -0.000770561 4 6 0.035551130 -0.004975097 0.026342434 5 6 0.022561005 0.011842457 -0.034762482 6 6 -0.013307110 -0.004675454 -0.008331935 7 1 -0.000692886 -0.003699418 0.004508172 8 1 -0.003712875 -0.001171120 0.005049941 9 8 -0.021226885 -0.003112628 -0.017827297 10 1 0.001851476 0.000792141 0.003180388 11 1 0.001206180 0.004238809 -0.003317303 12 1 -0.000466425 -0.010791491 -0.002545424 13 1 0.002359764 -0.005603983 -0.000953839 14 35 -0.001788548 -0.005048734 -0.000955517 ------------------------------------------------------------------- Cartesian Forces: Max 0.077910985 RMS 0.019155195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052916888 RMS 0.010140297 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.87D-02 DEPred=-3.67D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7350D-01 Trust test= 1.05D+00 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00533 0.01464 0.01582 0.01618 Eigenvalues --- 0.02168 0.02636 0.02772 0.02827 0.05178 Eigenvalues --- 0.07209 0.10575 0.15383 0.15741 0.15805 Eigenvalues --- 0.15989 0.15998 0.16022 0.16265 0.21832 Eigenvalues --- 0.22053 0.23873 0.24599 0.25125 0.27302 Eigenvalues --- 0.31420 0.32164 0.33189 0.33248 0.33468 Eigenvalues --- 0.34627 0.49864 0.53068 0.53524 0.54872 Eigenvalues --- 0.56805 RFO step: Lambda=-6.22088681D-03 EMin= 2.40413900D-03 Quartic linear search produced a step of 0.75171. Iteration 1 RMS(Cart)= 0.06569425 RMS(Int)= 0.01420916 Iteration 2 RMS(Cart)= 0.01108191 RMS(Int)= 0.00149323 Iteration 3 RMS(Cart)= 0.00023334 RMS(Int)= 0.00147048 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00147048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89079 -0.01871 -0.05471 -0.02859 -0.08275 2.80804 R2 2.82616 -0.00391 -0.01069 -0.00774 -0.01734 2.80882 R3 2.08411 -0.00492 -0.01641 0.00303 -0.01339 2.07072 R4 3.71128 0.00537 0.00619 0.04346 0.04964 3.76092 R5 2.69967 -0.05292 -0.16103 -0.02363 -0.18531 2.51437 R6 2.05509 -0.00163 -0.00596 0.00233 -0.00363 2.05146 R7 2.61934 0.02994 0.06124 -0.00119 0.05896 2.67830 R8 2.06518 -0.00392 -0.01337 0.00350 -0.00987 2.05531 R9 2.63192 0.02778 0.06655 -0.01419 0.05181 2.68373 R10 2.53468 -0.02421 -0.03221 -0.02841 -0.06062 2.47407 R11 2.54412 0.00534 0.00524 0.00963 0.01543 2.55955 R12 2.06861 -0.00571 -0.01296 -0.00646 -0.01942 2.04919 R13 2.06610 -0.00500 -0.01591 0.00229 -0.01362 2.05248 R14 1.84075 0.00270 0.00372 0.00285 0.00656 1.84731 A1 1.96597 0.01326 0.04742 -0.01264 0.03457 2.00053 A2 1.91090 -0.00073 -0.00324 0.04026 0.03294 1.94384 A3 1.87205 -0.00687 -0.02771 -0.00832 -0.03407 1.83798 A4 1.93510 -0.00236 0.00194 0.01711 0.01710 1.95220 A5 1.90925 -0.00437 -0.01746 -0.01881 -0.03667 1.87258 A6 1.86688 0.00025 -0.00355 -0.01924 -0.02245 1.84443 A7 2.08781 0.01053 0.02361 0.02482 0.04476 2.13257 A8 2.09972 -0.00762 -0.00872 -0.03572 -0.04746 2.05226 A9 2.09098 -0.00266 -0.01299 0.02265 0.00659 2.09757 A10 2.09159 -0.00253 -0.01016 0.01374 0.00067 2.09226 A11 2.06178 0.00282 -0.00970 0.04613 0.03729 2.09907 A12 2.12236 -0.00002 0.02161 -0.05595 -0.03351 2.08886 A13 2.11836 0.00074 0.02182 -0.01075 0.00853 2.12689 A14 2.11664 0.00577 0.01259 0.00223 0.01577 2.13241 A15 2.04817 -0.00650 -0.03435 0.00869 -0.02466 2.02350 A16 2.13232 -0.01608 -0.05005 -0.00331 -0.05402 2.07830 A17 2.07321 0.00511 0.02364 -0.02586 -0.00191 2.07131 A18 2.07765 0.01097 0.02641 0.02920 0.05591 2.13356 A19 2.14162 -0.00478 -0.02585 0.01279 -0.01216 2.12946 A20 2.04744 0.00133 0.01043 -0.01174 -0.00184 2.04559 A21 2.09404 0.00346 0.01556 -0.00093 0.01407 2.10811 A22 1.93351 0.00455 0.00944 0.02636 0.03581 1.96931 D1 -0.23409 0.00253 0.01809 0.09540 0.11709 -0.11700 D2 2.80358 0.00515 0.03594 0.22706 0.26356 3.06715 D3 -2.39578 -0.00325 -0.01379 0.05241 0.04044 -2.35534 D4 0.64189 -0.00062 0.00406 0.18407 0.18691 0.82880 D5 1.86763 0.00055 0.00785 0.05887 0.06917 1.93679 D6 -1.37789 0.00318 0.02570 0.19052 0.21564 -1.16225 D7 0.09698 -0.00374 -0.01593 -0.03273 -0.04666 0.05032 D8 -3.03066 -0.00447 -0.02424 -0.04328 -0.06610 -3.09676 D9 2.24522 0.00319 0.01377 0.02339 0.03923 2.28445 D10 -0.88242 0.00246 0.00546 0.01283 0.01979 -0.86263 D11 -1.98322 -0.00060 -0.00037 -0.00155 -0.00048 -1.98370 D12 1.17233 -0.00133 -0.00868 -0.01211 -0.01992 1.15241 D13 0.26881 -0.00479 -0.02988 -0.11403 -0.14294 0.12587 D14 -3.00154 -0.00248 -0.01400 -0.08453 -0.09762 -3.09916 D15 -2.76939 -0.00709 -0.04794 -0.24151 -0.28996 -3.05934 D16 0.24345 -0.00478 -0.03207 -0.21200 -0.24465 -0.00119 D17 -0.15046 0.00271 0.01639 0.06964 0.08453 -0.06593 D18 2.99791 0.00182 0.01033 0.03820 0.04692 3.04483 D19 3.12447 0.00011 0.00274 0.03115 0.03414 -3.12457 D20 -0.01034 -0.00078 -0.00331 -0.00029 -0.00347 -0.01381 D21 0.00465 -0.00015 -0.00229 -0.00139 -0.00420 0.00045 D22 -3.13385 -0.00011 -0.00089 -0.01341 -0.01311 3.13622 D23 3.13972 0.00076 0.00392 0.02885 0.03134 -3.11213 D24 0.00122 0.00079 0.00532 0.01683 0.02243 0.02365 D25 0.05853 -0.00031 -0.00134 -0.00025 -0.00199 0.05654 D26 -3.07654 -0.00119 -0.00762 -0.03041 -0.03763 -3.11417 D27 0.01503 0.00024 0.00120 -0.01517 -0.01223 0.00280 D28 -3.14088 0.00097 0.00964 -0.00442 0.00776 -3.13311 D29 -3.12966 0.00019 -0.00019 -0.00322 -0.00310 -3.13276 D30 -0.00238 0.00092 0.00824 0.00753 0.01690 0.01451 Item Value Threshold Converged? Maximum Force 0.052917 0.000450 NO RMS Force 0.010140 0.000300 NO Maximum Displacement 0.412446 0.001800 NO RMS Displacement 0.073699 0.001200 NO Predicted change in Energy=-1.859241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074970 0.096168 0.096821 2 6 0 0.097958 0.001568 1.579579 3 6 0 1.231644 0.042196 2.274889 4 6 0 2.453162 0.332420 1.617325 5 6 0 2.523646 0.507631 0.209770 6 6 0 1.391520 0.394731 -0.525142 7 1 0 1.414882 0.515613 -1.604266 8 1 0 3.484656 0.733253 -0.239053 9 8 0 3.576800 0.488698 2.270829 10 1 0 3.481647 0.334084 3.231377 11 1 0 1.215574 -0.069351 3.356658 12 1 0 -0.849645 -0.144364 2.088748 13 1 0 -0.704384 0.785285 -0.247351 14 35 0 -0.483110 -1.706283 -0.536101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485950 0.000000 3 C 2.466736 1.330545 0.000000 4 C 2.832585 2.378628 1.417295 0.000000 5 C 2.485573 2.831331 2.480043 1.420168 0.000000 6 C 1.486365 2.501545 2.826661 2.391888 1.354457 7 H 2.205674 3.483590 3.912230 3.389724 2.126064 8 H 3.484917 3.913120 3.445799 2.161201 1.084384 9 O 4.140435 3.580149 2.387287 1.309219 2.314618 10 H 4.635460 3.779994 2.462231 1.913883 3.174585 11 H 3.457588 2.100502 1.087624 2.172170 3.456424 12 H 2.209195 1.085588 2.097908 3.370177 3.915961 13 H 1.095779 2.143744 3.265285 3.694888 3.272038 14 Br 1.990194 2.780377 3.728167 4.173157 3.807666 6 7 8 9 10 6 C 0.000000 7 H 1.086125 0.000000 8 H 2.139548 2.489003 0.000000 9 O 3.549892 4.437451 2.523451 0.000000 10 H 4.299272 5.261930 3.493312 0.977554 0.000000 11 H 3.913400 4.999268 4.326898 2.658163 2.305112 12 H 3.485091 4.382009 4.997503 4.475192 4.504953 13 H 2.150003 2.530856 4.189372 4.975715 5.461500 14 Br 2.815780 3.111297 4.667198 5.401821 5.837489 11 12 13 14 11 H 0.000000 12 H 2.424532 0.000000 13 H 4.171993 2.518473 0.000000 14 Br 4.551775 3.076325 2.517985 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.403577 -0.066404 0.920449 2 6 0 -0.346326 1.197904 0.703152 3 6 0 -1.546393 1.220441 0.128973 4 6 0 -2.214789 0.004011 -0.157857 5 6 0 -1.608238 -1.258303 0.077803 6 6 0 -0.355779 -1.301137 0.591675 7 1 0 0.137467 -2.251168 0.775573 8 1 0 -2.168722 -2.156698 -0.155933 9 8 0 -3.438186 -0.026428 -0.623074 10 1 0 -3.802277 0.865024 -0.791487 11 1 0 -2.050517 2.167303 -0.050575 12 1 0 0.136749 2.125362 0.994635 13 1 0 0.833234 -0.107827 1.927628 14 35 0 1.955064 0.022582 -0.322869 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7352452 0.7473130 0.6926453 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 549.5846504866 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.97D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002215 0.000571 0.001516 Ang= -0.31 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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(RB3LYP) = -2878.88715610 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003015065 0.009308186 0.004552185 2 6 -0.023951509 -0.006786077 -0.015328563 3 6 0.012536309 0.002990663 0.023581450 4 6 0.010706722 0.002783974 0.002307543 5 6 0.001498625 0.001831863 -0.008112095 6 6 -0.002950203 -0.002407809 -0.002330300 7 1 0.000180711 -0.000363947 0.000049290 8 1 0.000496407 -0.000245080 0.000163555 9 8 -0.001268183 -0.002754954 -0.000746522 10 1 0.000698167 0.000726909 0.000374417 11 1 0.001403178 -0.000006476 0.000152721 12 1 -0.001000232 -0.001014405 -0.001172692 13 1 -0.000080461 -0.002013114 -0.001583470 14 35 -0.001284596 -0.002049733 -0.001907519 ------------------------------------------------------------------- Cartesian Forces: Max 0.023951509 RMS 0.006805544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028619351 RMS 0.004219977 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.38D-02 DEPred=-1.86D-02 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 8.4853D-01 1.9986D+00 Trust test= 7.44D-01 RLast= 6.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00464 0.01417 0.01516 0.01616 Eigenvalues --- 0.02167 0.02644 0.02768 0.02828 0.04733 Eigenvalues --- 0.07301 0.11211 0.14718 0.15761 0.15985 Eigenvalues --- 0.15996 0.16002 0.16034 0.16406 0.21959 Eigenvalues --- 0.22282 0.24010 0.24907 0.25280 0.31339 Eigenvalues --- 0.32137 0.33140 0.33229 0.33436 0.34607 Eigenvalues --- 0.39462 0.46395 0.53063 0.53612 0.54200 Eigenvalues --- 0.56828 RFO step: Lambda=-4.79695693D-03 EMin= 2.87783558D-03 Quartic linear search produced a step of -0.06099. Iteration 1 RMS(Cart)= 0.05561792 RMS(Int)= 0.00230427 Iteration 2 RMS(Cart)= 0.00269451 RMS(Int)= 0.00076356 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00076355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80804 0.00043 0.00505 -0.00810 -0.00366 2.80438 R2 2.80882 0.00029 0.00106 -0.00351 -0.00248 2.80634 R3 2.07072 -0.00071 0.00082 -0.00381 -0.00299 2.06773 R4 3.76092 0.00282 -0.00303 0.01885 0.01582 3.77674 R5 2.51437 0.02862 0.01130 0.06987 0.08063 2.59500 R6 2.05146 0.00046 0.00022 0.00058 0.00080 2.05226 R7 2.67830 0.01149 -0.00360 0.02611 0.02258 2.70088 R8 2.05531 0.00013 0.00060 -0.00109 -0.00049 2.05482 R9 2.68373 0.00889 -0.00316 0.02136 0.01879 2.70252 R10 2.47407 -0.00092 0.00370 -0.00633 -0.00263 2.47143 R11 2.55955 0.00303 -0.00094 0.00490 0.00450 2.56405 R12 2.04919 0.00032 0.00118 -0.00099 0.00019 2.04938 R13 2.05248 -0.00009 0.00083 -0.00204 -0.00121 2.05127 R14 1.84731 0.00019 -0.00040 0.00085 0.00045 1.84776 A1 2.00053 0.00378 -0.00211 0.02145 0.01686 2.01740 A2 1.94384 0.00001 -0.00201 0.01993 0.01867 1.96251 A3 1.83798 -0.00004 0.00208 -0.01039 -0.00805 1.82993 A4 1.95220 -0.00095 -0.00104 0.00907 0.00835 1.96055 A5 1.87258 -0.00226 0.00224 -0.02037 -0.01768 1.85490 A6 1.84443 -0.00102 0.00137 -0.02767 -0.02647 1.81796 A7 2.13257 -0.00216 -0.00273 -0.00259 -0.00768 2.12490 A8 2.05226 -0.00043 0.00289 -0.00845 -0.00413 2.04813 A9 2.09757 0.00262 -0.00040 0.01099 0.01205 2.10962 A10 2.09226 -0.00488 -0.00004 -0.01168 -0.01468 2.07758 A11 2.09907 0.00390 -0.00227 0.01678 0.01439 2.11345 A12 2.08886 0.00109 0.00204 0.00136 0.00329 2.09215 A13 2.12689 -0.00088 -0.00052 0.00540 0.00414 2.13103 A14 2.13241 0.00084 -0.00096 0.00181 0.00119 2.13360 A15 2.02350 0.00006 0.00150 -0.00692 -0.00507 2.01843 A16 2.07830 0.00161 0.00329 0.00050 0.00355 2.08185 A17 2.07131 -0.00119 0.00012 -0.00392 -0.00370 2.06761 A18 2.13356 -0.00042 -0.00341 0.00338 0.00009 2.13364 A19 2.12946 0.00273 0.00074 0.00375 0.00362 2.13308 A20 2.04559 -0.00124 0.00011 -0.00185 -0.00131 2.04428 A21 2.10811 -0.00149 -0.00086 -0.00194 -0.00236 2.10576 A22 1.96931 0.00160 -0.00218 0.01147 0.00929 1.97860 D1 -0.11700 0.00199 -0.00714 0.15553 0.14865 0.03165 D2 3.06715 0.00109 -0.01607 0.15662 0.14131 -3.07473 D3 -2.35534 0.00005 -0.00247 0.10665 0.10386 -2.25148 D4 0.82880 -0.00085 -0.01140 0.10774 0.09652 0.92532 D5 1.93679 0.00125 -0.00422 0.13540 0.13070 2.06749 D6 -1.16225 0.00036 -0.01315 0.13648 0.12336 -1.03889 D7 0.05032 -0.00073 0.00285 -0.05992 -0.05789 -0.00757 D8 -3.09676 -0.00081 0.00403 -0.06781 -0.06480 3.12163 D9 2.28445 0.00172 -0.00239 -0.00529 -0.00795 2.27650 D10 -0.86263 0.00164 -0.00121 -0.01317 -0.01486 -0.87749 D11 -1.98370 -0.00135 0.00003 -0.04579 -0.04560 -2.02930 D12 1.15241 -0.00144 0.00121 -0.05367 -0.05251 1.09990 D13 0.12587 -0.00226 0.00872 -0.16710 -0.15772 -0.03184 D14 -3.09916 -0.00062 0.00595 -0.07730 -0.07072 3.11330 D15 -3.05934 -0.00142 0.01768 -0.16869 -0.15053 3.07331 D16 -0.00119 0.00022 0.01492 -0.07888 -0.06354 -0.06473 D17 -0.06593 0.00097 -0.00516 0.07875 0.07387 0.00794 D18 3.04483 0.00198 -0.00286 0.09042 0.08734 3.13217 D19 -3.12457 -0.00079 -0.00208 -0.01128 -0.01258 -3.13716 D20 -0.01381 0.00022 0.00021 0.00039 0.00088 -0.01293 D21 0.00045 0.00034 0.00026 0.01538 0.01520 0.01565 D22 3.13622 0.00061 0.00080 0.00748 0.00737 -3.13959 D23 -3.11213 -0.00062 -0.00191 0.00427 0.00248 -3.10965 D24 0.02365 -0.00035 -0.00137 -0.00364 -0.00535 0.01830 D25 0.05654 -0.00097 0.00012 -0.02622 -0.02581 0.03073 D26 -3.11417 -0.00004 0.00229 -0.01501 -0.01301 -3.12718 D27 0.00280 0.00009 0.00075 -0.01716 -0.01760 -0.01480 D28 -3.13311 0.00018 -0.00047 -0.00899 -0.01045 3.13962 D29 -3.13276 -0.00019 0.00019 -0.00893 -0.00945 3.14098 D30 0.01451 -0.00011 -0.00103 -0.00077 -0.00230 0.01221 Item Value Threshold Converged? Maximum Force 0.028619 0.000450 NO RMS Force 0.004220 0.000300 NO Maximum Displacement 0.289394 0.001800 NO RMS Displacement 0.055569 0.001200 NO Predicted change in Energy=-2.798126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069802 0.122363 0.102188 2 6 0 0.078885 -0.038961 1.577381 3 6 0 1.232412 0.089741 2.311228 4 6 0 2.462405 0.347937 1.630642 5 6 0 2.529681 0.486314 0.208833 6 6 0 1.390769 0.388221 -0.522105 7 1 0 1.415902 0.491483 -1.602376 8 1 0 3.494689 0.679892 -0.246575 9 8 0 3.595503 0.491889 2.267646 10 1 0 3.513532 0.378112 3.235331 11 1 0 1.222331 -0.004831 3.394424 12 1 0 -0.860653 -0.297504 2.056800 13 1 0 -0.698838 0.823548 -0.236632 14 35 0 -0.537099 -1.646553 -0.602703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484015 0.000000 3 C 2.496514 1.373214 0.000000 4 C 2.848088 2.415303 1.429246 0.000000 5 C 2.488943 2.855737 2.502048 1.430110 0.000000 6 C 1.485051 2.512242 2.853409 2.405066 1.356839 7 H 2.203128 3.489962 3.938446 3.401202 2.126266 8 H 3.487453 3.938436 3.465333 2.167890 1.084486 9 O 4.154074 3.622826 2.397462 1.307826 2.318344 10 H 4.662753 3.836606 2.478030 1.918543 3.184236 11 H 3.490461 2.147156 1.087363 2.184755 3.478272 12 H 2.205118 1.086012 2.143738 3.411879 3.940015 13 H 1.094196 2.153930 3.280211 3.702211 3.276507 14 Br 1.998566 2.777869 3.825817 4.238259 3.822676 6 7 8 9 10 6 C 0.000000 7 H 1.085486 0.000000 8 H 2.141838 2.488986 0.000000 9 O 3.557290 4.441592 2.523255 0.000000 10 H 4.315616 5.274117 3.495010 0.977792 0.000000 11 H 3.939804 5.025118 4.346186 2.673632 2.328424 12 H 3.491400 4.381184 5.022933 4.530445 4.580272 13 H 2.153477 2.539222 4.195999 4.982246 5.476951 14 Br 2.804189 3.063455 4.668457 5.467197 5.936108 11 12 13 14 11 H 0.000000 12 H 2.492733 0.000000 13 H 4.190664 2.557885 0.000000 14 Br 4.665605 2.999596 2.502313 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.393791 -0.020104 0.905191 2 6 0 -0.330270 1.242309 0.614763 3 6 0 -1.614012 1.243237 0.127193 4 6 0 -2.254255 -0.005638 -0.143259 5 6 0 -1.604029 -1.258462 0.086641 6 6 0 -0.345767 -1.269801 0.594243 7 1 0 0.167909 -2.207997 0.779193 8 1 0 -2.144372 -2.170741 -0.141146 9 8 0 -3.478126 -0.078206 -0.598542 10 1 0 -3.885915 0.796487 -0.755702 11 1 0 -2.143942 2.174635 -0.057280 12 1 0 0.207105 2.173004 0.771150 13 1 0 0.826101 -0.031983 1.910294 14 35 0 1.980725 0.008657 -0.309337 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8020480 0.7320722 0.6755502 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.5228631465 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.98D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.015756 -0.000237 -0.001859 Ang= 1.82 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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(RB3LYP) = -2878.88841222 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004293916 -0.000878369 0.002909845 2 6 0.013153249 0.000796393 0.006625115 3 6 -0.014356206 -0.001949910 -0.007382182 4 6 0.000064634 0.003967516 0.000925851 5 6 -0.002178718 0.000652452 -0.002526433 6 6 0.000016273 -0.000501072 0.000709533 7 1 -0.000115010 0.000696819 -0.000146546 8 1 0.000414432 -0.000464598 0.000288788 9 8 0.000192813 -0.001904389 0.000194730 10 1 0.000053752 0.000474239 -0.000176106 11 1 0.000025878 -0.001500658 -0.000633142 12 1 -0.000141473 0.002810915 0.000697601 13 1 -0.000461094 0.000316986 0.000234580 14 35 -0.000962445 -0.002516325 -0.001721634 ------------------------------------------------------------------- Cartesian Forces: Max 0.014356206 RMS 0.003668159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015693055 RMS 0.002135449 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.26D-03 DEPred=-2.80D-03 R= 4.49D-01 Trust test= 4.49D-01 RLast= 4.35D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00618 0.01449 0.01486 0.01675 Eigenvalues --- 0.02152 0.02645 0.02696 0.02826 0.04653 Eigenvalues --- 0.07183 0.11525 0.14146 0.15787 0.15991 Eigenvalues --- 0.15998 0.16010 0.16065 0.16493 0.21974 Eigenvalues --- 0.22304 0.23880 0.24884 0.25333 0.31176 Eigenvalues --- 0.32162 0.33164 0.33233 0.33440 0.34618 Eigenvalues --- 0.43806 0.48108 0.53038 0.53186 0.54353 Eigenvalues --- 0.57733 RFO step: Lambda=-1.18521949D-03 EMin= 3.21879259D-03 Quartic linear search produced a step of -0.32214. Iteration 1 RMS(Cart)= 0.03540081 RMS(Int)= 0.00415139 Iteration 2 RMS(Cart)= 0.00286074 RMS(Int)= 0.00147201 Iteration 3 RMS(Cart)= 0.00001548 RMS(Int)= 0.00147186 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80438 -0.00095 0.00118 -0.01601 -0.01391 2.79047 R2 2.80634 -0.00175 0.00080 -0.00754 -0.00681 2.79953 R3 2.06773 0.00046 0.00096 -0.00252 -0.00155 2.06618 R4 3.77674 0.00312 -0.00510 0.03157 0.02647 3.80321 R5 2.59500 -0.01569 -0.02597 -0.00414 -0.02917 2.56583 R6 2.05226 -0.00024 -0.00026 -0.00025 -0.00051 2.05175 R7 2.70088 0.00117 -0.00728 0.02423 0.01696 2.71784 R8 2.05482 -0.00050 0.00016 -0.00237 -0.00221 2.05261 R9 2.70252 0.00095 -0.00605 0.02038 0.01342 2.71594 R10 2.47143 0.00006 0.00085 -0.00997 -0.00912 2.46231 R11 2.56405 -0.00263 -0.00145 0.00245 0.00006 2.56411 R12 2.04938 0.00016 -0.00006 -0.00199 -0.00205 2.04733 R13 2.05127 0.00021 0.00039 -0.00189 -0.00150 2.04977 R14 1.84776 -0.00023 -0.00015 0.00090 0.00076 1.84851 A1 2.01740 0.00127 -0.00543 0.01581 0.01297 2.03036 A2 1.96251 -0.00101 -0.00601 0.00783 0.00092 1.96343 A3 1.82993 0.00086 0.00259 0.00145 0.00355 1.83348 A4 1.96055 -0.00066 -0.00269 -0.00012 -0.00341 1.95714 A5 1.85490 -0.00033 0.00569 -0.01101 -0.00611 1.84879 A6 1.81796 -0.00010 0.00853 -0.01961 -0.01088 1.80708 A7 2.12490 0.00130 0.00247 0.00197 0.00209 2.12698 A8 2.04813 -0.00013 0.00133 -0.00523 -0.01131 2.03682 A9 2.10962 -0.00116 -0.00388 0.00949 -0.00198 2.10764 A10 2.07758 0.00081 0.00473 -0.01043 -0.00307 2.07451 A11 2.11345 -0.00065 -0.00463 0.01414 0.00834 2.12180 A12 2.09215 -0.00017 -0.00106 -0.00392 -0.00613 2.08601 A13 2.13103 -0.00018 -0.00133 0.00231 0.00142 2.13245 A14 2.13360 0.00004 -0.00038 0.00314 0.00233 2.13593 A15 2.01843 0.00015 0.00163 -0.00494 -0.00372 2.01471 A16 2.08185 -0.00137 -0.00114 -0.00718 -0.00882 2.07303 A17 2.06761 0.00022 0.00119 -0.00388 -0.00248 2.06513 A18 2.13364 0.00116 -0.00003 0.01119 0.01138 2.14502 A19 2.13308 -0.00181 -0.00117 -0.00431 -0.00507 2.12801 A20 2.04428 0.00089 0.00042 0.00142 0.00164 2.04592 A21 2.10576 0.00093 0.00076 0.00294 0.00349 2.10925 A22 1.97860 0.00021 -0.00299 0.01213 0.00914 1.98774 D1 0.03165 -0.00087 -0.04789 0.06393 0.01581 0.04746 D2 -3.07473 -0.00131 -0.04552 -0.13737 -0.18240 3.02606 D3 -2.25148 -0.00012 -0.03346 0.04118 0.00731 -2.24417 D4 0.92532 -0.00056 -0.03109 -0.16012 -0.19090 0.73443 D5 2.06749 -0.00002 -0.04210 0.05982 0.01771 2.08520 D6 -1.03889 -0.00045 -0.03974 -0.14148 -0.18050 -1.21940 D7 -0.00757 0.00058 0.01865 -0.02818 -0.00924 -0.01681 D8 3.12163 0.00087 0.02087 -0.02344 -0.00230 3.11933 D9 2.27650 -0.00034 0.00256 -0.00167 0.00125 2.27775 D10 -0.87749 -0.00004 0.00479 0.00306 0.00819 -0.86930 D11 -2.02930 -0.00097 0.01469 -0.03135 -0.01674 -2.04604 D12 1.09990 -0.00068 0.01691 -0.02662 -0.00980 1.09010 D13 -0.03184 0.00081 0.05081 -0.06554 -0.01478 -0.04662 D14 3.11330 0.00103 0.02278 0.00397 0.02674 3.14004 D15 3.07331 0.00128 0.04849 0.14248 0.19117 -3.01870 D16 -0.06473 0.00151 0.02047 0.21199 0.23269 0.16796 D17 0.00794 -0.00033 -0.02380 0.03146 0.00763 0.01557 D18 3.13217 0.00060 -0.02814 0.06829 0.04021 -3.11080 D19 -3.13716 -0.00055 0.00405 -0.03714 -0.03300 3.11303 D20 -0.01293 0.00038 -0.00028 -0.00031 -0.00041 -0.01334 D21 0.01565 -0.00001 -0.00490 0.00323 -0.00155 0.01410 D22 -3.13959 0.00030 -0.00238 0.01455 0.01234 -3.12725 D23 -3.10965 -0.00088 -0.00080 -0.03139 -0.03208 3.14146 D24 0.01830 -0.00056 0.00172 -0.02007 -0.01819 0.00011 D25 0.03073 -0.00080 0.00831 -0.04316 -0.03487 -0.00413 D26 -3.12718 0.00007 0.00419 -0.00849 -0.00428 -3.13146 D27 -0.01480 -0.00008 0.00567 -0.00320 0.00279 -0.01201 D28 3.13962 -0.00038 0.00337 -0.00808 -0.00438 3.13524 D29 3.14098 -0.00040 0.00304 -0.01484 -0.01165 3.12933 D30 0.01221 -0.00070 0.00074 -0.01973 -0.01882 -0.00662 Item Value Threshold Converged? Maximum Force 0.015693 0.000450 NO RMS Force 0.002135 0.000300 NO Maximum Displacement 0.241822 0.001800 NO RMS Displacement 0.036663 0.001200 NO Predicted change in Energy=-9.852059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081372 0.102302 0.112277 2 6 0 0.089417 -0.070880 1.578719 3 6 0 1.222197 0.079326 2.312078 4 6 0 2.457817 0.359336 1.631404 5 6 0 2.529292 0.503807 0.203258 6 6 0 1.388990 0.387581 -0.522895 7 1 0 1.403224 0.496356 -1.602027 8 1 0 3.495343 0.701097 -0.245715 9 8 0 3.590374 0.482885 2.263747 10 1 0 3.517189 0.371659 3.232835 11 1 0 1.222307 -0.047808 3.390806 12 1 0 -0.876998 -0.169538 2.063633 13 1 0 -0.698677 0.791016 -0.223374 14 35 0 -0.512525 -1.675490 -0.620662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476655 0.000000 3 C 2.478131 1.357780 0.000000 4 C 2.832192 2.407734 1.438221 0.000000 5 C 2.482296 2.859222 2.517102 1.437214 0.000000 6 C 1.481450 2.513138 2.856556 2.405035 1.356869 7 H 2.200320 3.487835 3.940419 3.403825 2.127707 8 H 3.484525 3.940158 3.477945 2.171828 1.083400 9 O 4.133614 3.610072 2.402803 1.302999 2.317747 10 H 4.649223 3.831652 2.490028 1.920156 3.189317 11 H 3.474625 2.137202 1.086194 2.188092 3.488976 12 H 2.190927 1.085741 2.128445 3.404045 3.939188 13 H 1.093374 2.147440 3.259567 3.686463 3.268683 14 Br 2.012574 2.788259 3.832702 4.246794 3.831557 6 7 8 9 10 6 C 0.000000 7 H 1.084694 0.000000 8 H 2.147520 2.501692 0.000000 9 O 3.552541 4.441623 2.520724 0.000000 10 H 4.316827 5.278285 3.494184 0.978192 0.000000 11 H 3.941371 5.025657 4.353371 2.675751 2.338245 12 H 3.483563 4.368054 5.020803 4.519195 4.579171 13 H 2.147284 2.530909 4.195044 4.967563 5.467611 14 Br 2.807415 3.057791 4.674587 5.460054 5.939601 11 12 13 14 11 H 0.000000 12 H 2.486622 0.000000 13 H 4.178050 2.486939 0.000000 14 Br 4.663783 3.099383 2.505223 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.378029 -0.003139 0.900887 2 6 0 -0.339886 1.250397 0.594691 3 6 0 -1.613723 1.250482 0.124684 4 6 0 -2.258224 -0.008910 -0.134220 5 6 0 -1.605273 -1.266535 0.105818 6 6 0 -0.344945 -1.262698 0.608464 7 1 0 0.177151 -2.192301 0.808000 8 1 0 -2.144349 -2.177728 -0.124142 9 8 0 -3.465776 -0.088528 -0.617217 10 1 0 -3.885292 0.779975 -0.780214 11 1 0 -2.137775 2.175558 -0.097627 12 1 0 0.136489 2.174422 0.907863 13 1 0 0.813718 -0.001475 1.903703 14 35 0 1.984868 0.005491 -0.310908 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7736994 0.7314867 0.6751437 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.9536740085 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 7.01D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004057 0.000860 -0.000610 Ang= 0.48 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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(RB3LYP) = -2878.88791947 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001535274 -0.003142023 -0.003228819 2 6 -0.001656317 0.015191532 0.003386880 3 6 0.003506190 -0.004325100 -0.003961611 4 6 -0.003786037 -0.003970595 -0.003760416 5 6 -0.004174069 0.000071449 0.003679522 6 6 0.001895162 -0.000047275 0.001476634 7 1 0.000099217 -0.000266021 -0.000767907 8 1 0.000693581 0.000336871 -0.000311531 9 8 0.003062947 0.001266479 0.002647125 10 1 -0.000431218 -0.000057074 -0.000531176 11 1 -0.000559151 0.001628919 0.000603501 12 1 0.000784453 -0.006917300 0.000545012 13 1 -0.000843079 0.000375354 0.000503560 14 35 -0.000126952 -0.000145217 -0.000280774 ------------------------------------------------------------------- Cartesian Forces: Max 0.015191532 RMS 0.003339755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003595534 RMS 0.001269459 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 4.93D-04 DEPred=-9.85D-04 R=-5.00D-01 Trust test=-5.00D-01 RLast= 4.52D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60437. Iteration 1 RMS(Cart)= 0.02229905 RMS(Int)= 0.00111702 Iteration 2 RMS(Cart)= 0.00089840 RMS(Int)= 0.00032918 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00032918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79047 0.00190 0.00841 0.00000 0.00823 2.79870 R2 2.79953 -0.00031 0.00411 0.00000 0.00413 2.80367 R3 2.06618 0.00069 0.00094 0.00000 0.00094 2.06712 R4 3.80321 0.00027 -0.01600 0.00000 -0.01600 3.78722 R5 2.56583 -0.00123 0.01763 0.00000 0.01744 2.58327 R6 2.05175 0.00017 0.00031 0.00000 0.00031 2.05206 R7 2.71784 -0.00360 -0.01025 0.00000 -0.01026 2.70759 R8 2.05261 0.00041 0.00134 0.00000 0.00134 2.05394 R9 2.71594 -0.00339 -0.00811 0.00000 -0.00794 2.70800 R10 2.46231 0.00343 0.00551 0.00000 0.00551 2.46782 R11 2.56411 -0.00163 -0.00003 0.00000 0.00015 2.56426 R12 2.04733 0.00081 0.00124 0.00000 0.00124 2.04857 R13 2.04977 0.00074 0.00091 0.00000 0.00091 2.05068 R14 1.84851 -0.00049 -0.00046 0.00000 -0.00046 1.84806 A1 2.03036 -0.00136 -0.00784 0.00000 -0.00826 2.02210 A2 1.96343 -0.00048 -0.00056 0.00000 -0.00039 1.96304 A3 1.83348 0.00093 -0.00214 0.00000 -0.00205 1.83143 A4 1.95714 0.00131 0.00206 0.00000 0.00219 1.95933 A5 1.84879 -0.00005 0.00369 0.00000 0.00385 1.85264 A6 1.80708 -0.00021 0.00658 0.00000 0.00654 1.81362 A7 2.12698 -0.00048 -0.00126 0.00000 -0.00049 2.12649 A8 2.03682 0.00140 0.00683 0.00000 0.00852 2.04534 A9 2.10764 -0.00038 0.00120 0.00000 0.00289 2.11053 A10 2.07451 0.00099 0.00186 0.00000 0.00146 2.07597 A11 2.12180 -0.00070 -0.00504 0.00000 -0.00476 2.11704 A12 2.08601 -0.00026 0.00371 0.00000 0.00399 2.09000 A13 2.13245 -0.00018 -0.00086 0.00000 -0.00090 2.13155 A14 2.13593 -0.00086 -0.00141 0.00000 -0.00134 2.13460 A15 2.01471 0.00104 0.00225 0.00000 0.00232 2.01703 A16 2.07303 0.00142 0.00533 0.00000 0.00547 2.07850 A17 2.06513 -0.00072 0.00150 0.00000 0.00144 2.06657 A18 2.14502 -0.00070 -0.00688 0.00000 -0.00694 2.13808 A19 2.12801 -0.00032 0.00307 0.00000 0.00304 2.13105 A20 2.04592 0.00020 -0.00099 0.00000 -0.00097 2.04494 A21 2.10925 0.00013 -0.00211 0.00000 -0.00209 2.10715 A22 1.98774 -0.00089 -0.00552 0.00000 -0.00552 1.98222 D1 0.04746 -0.00152 -0.00955 0.00000 -0.00956 0.03790 D2 3.02606 0.00217 0.11024 0.00000 0.11010 3.13615 D3 -2.24417 -0.00164 -0.00442 0.00000 -0.00433 -2.24850 D4 0.73443 0.00205 0.11537 0.00000 0.11533 0.84975 D5 2.08520 -0.00169 -0.01070 0.00000 -0.01070 2.07449 D6 -1.21940 0.00200 0.10909 0.00000 0.10896 -1.11044 D7 -0.01681 0.00061 0.00559 0.00000 0.00558 -0.01123 D8 3.11933 0.00045 0.00139 0.00000 0.00141 3.12073 D9 2.27775 -0.00010 -0.00076 0.00000 -0.00082 2.27692 D10 -0.86930 -0.00027 -0.00495 0.00000 -0.00500 -0.87430 D11 -2.04604 0.00025 0.01012 0.00000 0.01012 -2.03592 D12 1.09010 0.00008 0.00592 0.00000 0.00595 1.09605 D13 -0.04662 0.00124 0.00893 0.00000 0.00892 -0.03770 D14 3.14004 0.00057 -0.01616 0.00000 -0.01618 3.12386 D15 -3.01870 -0.00277 -0.11554 0.00000 -0.11565 -3.13436 D16 0.16796 -0.00343 -0.14063 0.00000 -0.14076 0.02720 D17 0.01557 -0.00010 -0.00461 0.00000 -0.00463 0.01094 D18 -3.11080 -0.00092 -0.02430 0.00000 -0.02430 -3.13511 D19 3.11303 0.00054 0.01994 0.00000 0.01985 3.13289 D20 -0.01334 -0.00029 0.00025 0.00000 0.00018 -0.01316 D21 0.01410 -0.00072 0.00094 0.00000 0.00094 0.01504 D22 -3.12725 -0.00038 -0.00746 0.00000 -0.00743 -3.13468 D23 3.14146 0.00004 0.01939 0.00000 0.01935 -3.12238 D24 0.00011 0.00038 0.01099 0.00000 0.01098 0.01109 D25 -0.00413 0.00042 0.02107 0.00000 0.02105 0.01692 D26 -3.13146 -0.00034 0.00259 0.00000 0.00261 -3.12885 D27 -0.01201 0.00044 -0.00169 0.00000 -0.00167 -0.01368 D28 3.13524 0.00061 0.00265 0.00000 0.00264 3.13788 D29 3.12933 0.00008 0.00704 0.00000 0.00706 3.13639 D30 -0.00662 0.00025 0.01138 0.00000 0.01137 0.00476 Item Value Threshold Converged? Maximum Force 0.003596 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.147142 0.001800 NO RMS Displacement 0.022218 0.001200 NO Predicted change in Energy=-3.705786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074400 0.114441 0.105900 2 6 0 0.083576 -0.051494 1.577556 3 6 0 1.228588 0.085707 2.311612 4 6 0 2.460832 0.352520 1.630960 5 6 0 2.529698 0.493278 0.206542 6 6 0 1.390174 0.388019 -0.522646 7 1 0 1.411081 0.493519 -1.602476 8 1 0 3.495130 0.688308 -0.246318 9 8 0 3.593745 0.488365 2.266155 10 1 0 3.515205 0.375638 3.234407 11 1 0 1.222212 -0.021893 3.393155 12 1 0 -0.868968 -0.247402 2.060742 13 1 0 -0.698834 0.810697 -0.231575 14 35 0 -0.527517 -1.658052 -0.609930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481010 0.000000 3 C 2.489606 1.367010 0.000000 4 C 2.842102 2.411934 1.432794 0.000000 5 C 2.486389 2.856566 2.508051 1.433012 0.000000 6 C 1.483636 2.512214 2.854912 2.405325 1.356948 7 H 2.202036 3.488827 3.939505 3.402494 2.126934 8 H 3.486370 3.938595 3.470352 2.169493 1.084057 9 O 4.146360 3.617582 2.399617 1.305917 2.318238 10 H 4.657780 3.834537 2.482786 1.919187 3.186382 11 H 3.484552 2.143308 1.086901 2.186251 3.482732 12 H 2.200518 1.085904 2.138607 3.410599 3.941775 13 H 1.093871 2.151394 3.272365 3.696276 3.273548 14 Br 2.004108 2.782006 3.828839 4.241959 3.826410 6 7 8 9 10 6 C 0.000000 7 H 1.085173 0.000000 8 H 2.144148 2.494067 0.000000 9 O 3.555728 4.441887 2.522344 0.000000 10 H 4.316405 5.276047 3.494797 0.977950 0.000000 11 H 3.940779 5.025699 4.349287 2.674819 2.332605 12 H 3.490183 4.377985 5.024284 4.527621 4.581118 13 H 2.151124 2.536082 4.195776 4.976825 5.473613 14 Br 2.805631 3.061464 4.671115 5.464775 5.937880 11 12 13 14 11 H 0.000000 12 H 2.489822 0.000000 13 H 4.185964 2.530462 0.000000 14 Br 4.665111 3.039574 2.503442 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.387703 -0.013594 0.903537 2 6 0 -0.334295 1.245001 0.606811 3 6 0 -1.614075 1.246147 0.126312 4 6 0 -2.256022 -0.006878 -0.139639 5 6 0 -1.604620 -1.261680 0.094177 6 6 0 -0.345411 -1.267178 0.599817 7 1 0 0.171530 -2.202074 0.790452 8 1 0 -2.144493 -2.173496 -0.134530 9 8 0 -3.473530 -0.082165 -0.605927 10 1 0 -3.885948 0.790140 -0.765246 11 1 0 -2.141502 2.175356 -0.073053 12 1 0 0.180418 2.175760 0.825782 13 1 0 0.821400 -0.020090 1.907737 14 35 0 1.982490 0.007452 -0.309995 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7909185 0.7317460 0.6753002 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.2748906710 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.94D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001561 0.000332 -0.000239 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002494 -0.000528 0.000372 Ang= -0.30 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(RB3LYP) = -2878.88877448 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003259298 -0.001798222 0.000558261 2 6 0.007121897 0.006439084 0.005685628 3 6 -0.007464934 -0.002950599 -0.006220841 4 6 -0.001489981 0.000834812 -0.000938772 5 6 -0.003042291 0.000421065 -0.000068934 6 6 0.000841177 -0.000317284 0.001072660 7 1 -0.000023559 0.000307690 -0.000387262 8 1 0.000521722 -0.000147958 0.000050719 9 8 0.001276907 -0.000642355 0.001119088 10 1 -0.000140572 0.000264381 -0.000320010 11 1 -0.000188518 -0.000267169 -0.000193129 12 1 0.000555782 -0.000946789 0.000407338 13 1 -0.000611978 0.000350628 0.000365089 14 35 -0.000614949 -0.001547283 -0.001129835 ------------------------------------------------------------------- Cartesian Forces: Max 0.007464934 RMS 0.002522409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010243884 RMS 0.001422624 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 ITU= 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.01159 0.01456 0.01629 0.01839 Eigenvalues --- 0.02133 0.02617 0.02820 0.02949 0.04624 Eigenvalues --- 0.06963 0.11682 0.13328 0.15760 0.15977 Eigenvalues --- 0.15998 0.16012 0.16065 0.16500 0.21960 Eigenvalues --- 0.22280 0.24003 0.25105 0.25343 0.31008 Eigenvalues --- 0.32163 0.33180 0.33233 0.33447 0.34617 Eigenvalues --- 0.44177 0.48026 0.52664 0.53078 0.54055 Eigenvalues --- 0.57373 RFO step: Lambda=-6.42501593D-04 EMin= 5.76578009D-03 Quartic linear search produced a step of 0.00094. Iteration 1 RMS(Cart)= 0.02311740 RMS(Int)= 0.00041581 Iteration 2 RMS(Cart)= 0.00054979 RMS(Int)= 0.00022517 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79870 0.00007 -0.00001 -0.00106 -0.00111 2.79759 R2 2.80367 -0.00119 0.00000 -0.00458 -0.00460 2.79906 R3 2.06712 0.00055 0.00000 0.00124 0.00124 2.06836 R4 3.78722 0.00195 0.00001 0.01944 0.01945 3.80667 R5 2.58327 -0.01024 -0.00001 -0.01540 -0.01543 2.56784 R6 2.05206 -0.00014 0.00000 -0.00006 -0.00006 2.05200 R7 2.70759 -0.00075 0.00001 0.00474 0.00477 2.71235 R8 2.05394 -0.00016 0.00000 -0.00048 -0.00048 2.05346 R9 2.70800 -0.00084 0.00001 0.00278 0.00283 2.71083 R10 2.46782 0.00133 0.00000 0.00068 0.00068 2.46850 R11 2.56426 -0.00237 0.00000 -0.00297 -0.00295 2.56131 R12 2.04857 0.00042 0.00000 0.00116 0.00116 2.04973 R13 2.05068 0.00041 0.00000 0.00115 0.00115 2.05183 R14 1.84806 -0.00033 0.00000 -0.00040 -0.00040 1.84766 A1 2.02210 0.00026 0.00000 0.00540 0.00513 2.02723 A2 1.96304 -0.00083 0.00000 -0.00744 -0.00730 1.95574 A3 1.83143 0.00086 0.00000 0.01125 0.01125 1.84268 A4 1.95933 0.00012 0.00000 -0.00339 -0.00334 1.95598 A5 1.85264 -0.00022 0.00000 0.00038 0.00042 1.85306 A6 1.81362 -0.00013 0.00000 -0.00567 -0.00568 1.80794 A7 2.12649 0.00059 0.00000 0.00120 -0.00002 2.12647 A8 2.04534 0.00037 0.00000 0.00173 0.00087 2.04620 A9 2.11053 -0.00092 0.00000 0.00020 -0.00067 2.10987 A10 2.07597 0.00089 0.00000 0.00022 0.00004 2.07601 A11 2.11704 -0.00069 0.00000 0.00218 0.00226 2.11930 A12 2.09000 -0.00020 0.00000 -0.00252 -0.00244 2.08756 A13 2.13155 -0.00016 0.00000 -0.00060 -0.00082 2.13073 A14 2.13460 -0.00032 0.00000 -0.00083 -0.00088 2.13371 A15 2.01703 0.00048 0.00000 0.00153 0.00147 2.01850 A16 2.07850 -0.00030 0.00000 0.00006 -0.00015 2.07835 A17 2.06657 -0.00013 0.00000 -0.00325 -0.00330 2.06327 A18 2.13808 0.00043 0.00000 0.00338 0.00334 2.14142 A19 2.13105 -0.00125 0.00000 -0.00379 -0.00396 2.12709 A20 2.04494 0.00064 0.00000 0.00203 0.00212 2.04706 A21 2.10715 0.00061 0.00000 0.00175 0.00184 2.10899 A22 1.98222 -0.00024 0.00000 0.00213 0.00214 1.98435 D1 0.03790 -0.00112 0.00001 -0.07302 -0.07311 -0.03522 D2 3.13615 0.00007 -0.00007 0.00861 0.00846 -3.13857 D3 -2.24850 -0.00072 0.00000 -0.06581 -0.06585 -2.31435 D4 0.84975 0.00047 -0.00007 0.01582 0.01573 0.86548 D5 2.07449 -0.00067 0.00001 -0.06200 -0.06202 2.01247 D6 -1.11044 0.00052 -0.00007 0.01963 0.01955 -1.09089 D7 -0.01123 0.00059 0.00000 0.03137 0.03132 0.02009 D8 3.12073 0.00070 0.00000 0.03118 0.03114 -3.13131 D9 2.27692 -0.00026 0.00000 0.02225 0.02218 2.29911 D10 -0.87430 -0.00015 0.00000 0.02206 0.02200 -0.85229 D11 -2.03592 -0.00048 -0.00001 0.01410 0.01407 -2.02184 D12 1.09605 -0.00037 0.00000 0.01390 0.01389 1.10994 D13 -0.03770 0.00098 -0.00001 0.06938 0.06926 0.03156 D14 3.12386 0.00085 0.00001 0.07659 0.07652 -3.08281 D15 -3.13436 -0.00029 0.00007 -0.01530 -0.01529 3.13354 D16 0.02720 -0.00042 0.00009 -0.00809 -0.00803 0.01917 D17 0.01094 -0.00024 0.00000 -0.02330 -0.02334 -0.01239 D18 -3.13511 0.00000 0.00002 0.00614 0.00611 -3.12900 D19 3.13289 -0.00012 -0.00001 -0.03034 -0.03040 3.10248 D20 -0.01316 0.00012 0.00000 -0.00090 -0.00096 -0.01412 D21 0.01504 -0.00029 0.00000 -0.01736 -0.01736 -0.00232 D22 -3.13468 0.00004 0.00000 0.00861 0.00856 -3.12612 D23 -3.12238 -0.00051 -0.00001 -0.04494 -0.04497 3.11583 D24 0.01109 -0.00019 -0.00001 -0.01897 -0.01906 -0.00797 D25 0.01692 -0.00032 -0.00001 -0.02939 -0.02942 -0.01250 D26 -3.12885 -0.00009 0.00000 -0.00176 -0.00175 -3.13060 D27 -0.01368 0.00013 0.00000 0.01115 0.01114 -0.00254 D28 3.13788 0.00002 0.00000 0.01135 0.01132 -3.13398 D29 3.13639 -0.00021 0.00000 -0.01590 -0.01596 3.12042 D30 0.00476 -0.00032 -0.00001 -0.01570 -0.01578 -0.01102 Item Value Threshold Converged? Maximum Force 0.010244 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.082562 0.001800 NO RMS Displacement 0.023208 0.001200 NO Predicted change in Energy=-3.333766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079001 0.112318 0.107096 2 6 0 0.078764 -0.007805 1.582638 3 6 0 1.221778 0.094390 2.310328 4 6 0 2.456539 0.364283 1.630140 5 6 0 2.524340 0.514704 0.205151 6 6 0 1.388354 0.396070 -0.524596 7 1 0 1.408022 0.497628 -1.605440 8 1 0 3.492956 0.703226 -0.245127 9 8 0 3.594643 0.461756 2.263839 10 1 0 3.516829 0.345160 3.231475 11 1 0 1.222318 -0.048397 3.387552 12 1 0 -0.871505 -0.218571 2.063975 13 1 0 -0.704982 0.787246 -0.250444 14 35 0 -0.497736 -1.690358 -0.582502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480423 0.000000 3 C 2.482034 1.358844 0.000000 4 C 2.834754 2.407180 1.435316 0.000000 5 C 2.480163 2.855053 2.510996 1.434509 0.000000 6 C 1.481200 2.513677 2.855793 2.405185 1.355385 7 H 2.201713 3.490878 3.940879 3.403843 2.127133 8 H 3.482574 3.937384 3.472648 2.169255 1.084670 9 O 4.139248 3.611914 2.401584 1.306275 2.320894 10 H 4.651302 3.829300 2.485690 1.920639 3.189423 11 H 3.477699 2.137072 1.086646 2.186802 3.484253 12 H 2.200527 1.085872 2.130837 3.406436 3.940137 13 H 1.094529 2.146288 3.278721 3.702797 3.272669 14 Br 2.014401 2.801994 3.809268 4.224343 3.823040 6 7 8 9 10 6 C 0.000000 7 H 1.085783 0.000000 8 H 2.145180 2.497933 0.000000 9 O 3.556317 4.444538 2.522609 0.000000 10 H 4.317530 5.278831 3.495074 0.977737 0.000000 11 H 3.940814 5.026191 4.349378 2.674119 2.333244 12 H 3.490765 4.378788 5.022965 4.522086 4.575841 13 H 2.147145 2.526791 4.198782 4.991426 5.490254 14 Br 2.813160 3.076621 4.665693 5.429624 5.899702 11 12 13 14 11 H 0.000000 12 H 2.482923 0.000000 13 H 4.200928 2.529018 0.000000 14 Br 4.627737 3.051180 2.508334 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.385359 -0.023439 0.917729 2 6 0 -0.345763 1.238160 0.661840 3 6 0 -1.600460 1.246378 0.140182 4 6 0 -2.247105 -0.005395 -0.133766 5 6 0 -1.605006 -1.264454 0.111789 6 6 0 -0.346917 -1.275097 0.615939 7 1 0 0.168551 -2.211606 0.806119 8 1 0 -2.146214 -2.172302 -0.131959 9 8 0 -3.446155 -0.072834 -0.647659 10 1 0 -3.852861 0.800952 -0.812150 11 1 0 -2.110095 2.176771 -0.095273 12 1 0 0.175677 2.166645 0.874291 13 1 0 0.837471 -0.041574 1.914353 14 35 0 1.973030 0.010482 -0.321611 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7022675 0.7361554 0.6817254 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.2040868379 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.99D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003223 0.000278 0.000277 Ang= -0.37 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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(RB3LYP) = -2878.88891621 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830960 0.001671763 -0.000926360 2 6 0.002521439 -0.002835403 0.001354651 3 6 -0.000221796 0.000370038 -0.002594014 4 6 -0.001378554 -0.002556858 -0.001148926 5 6 -0.000405691 0.000169955 0.001980347 6 6 0.000412624 -0.000516879 0.000244572 7 1 0.000021093 -0.000134433 0.000030275 8 1 -0.000027883 0.000442692 0.000049909 9 8 0.000577442 0.000730468 0.000197788 10 1 -0.000369705 0.000028931 -0.000160256 11 1 -0.000376531 0.001287891 0.000265383 12 1 0.000100608 0.000391185 0.000293057 13 1 -0.000373511 -0.000326229 -0.000294312 14 35 0.000351426 0.001276879 0.000707886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835403 RMS 0.001067447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418891 RMS 0.000602903 Search for a local minimum. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -1.42D-04 DEPred=-3.33D-04 R= 4.25D-01 Trust test= 4.25D-01 RLast= 1.88D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00650 0.01407 0.01608 0.01786 0.02069 Eigenvalues --- 0.02215 0.02582 0.02826 0.03095 0.04717 Eigenvalues --- 0.06912 0.11679 0.14452 0.15693 0.15983 Eigenvalues --- 0.15996 0.16023 0.16127 0.16607 0.21964 Eigenvalues --- 0.22237 0.24024 0.24995 0.25391 0.30972 Eigenvalues --- 0.32122 0.33117 0.33234 0.33441 0.34612 Eigenvalues --- 0.43652 0.46745 0.52709 0.53071 0.53733 Eigenvalues --- 0.56963 RFO step: Lambda=-1.27241440D-04 EMin= 6.49782273D-03 Quartic linear search produced a step of -0.35870. Iteration 1 RMS(Cart)= 0.01300727 RMS(Int)= 0.00013813 Iteration 2 RMS(Cart)= 0.00016793 RMS(Int)= 0.00005054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79759 0.00038 0.00040 0.00242 0.00282 2.80041 R2 2.79906 -0.00005 0.00165 -0.00109 0.00055 2.79961 R3 2.06836 0.00017 -0.00045 0.00119 0.00074 2.06910 R4 3.80667 -0.00149 -0.00698 0.00016 -0.00682 3.79985 R5 2.56784 -0.00242 0.00553 -0.01227 -0.00673 2.56112 R6 2.05200 -0.00003 0.00002 -0.00007 -0.00004 2.05196 R7 2.71235 -0.00186 -0.00171 -0.00269 -0.00439 2.70796 R8 2.05346 0.00009 0.00017 0.00020 0.00038 2.05384 R9 2.71083 -0.00194 -0.00102 -0.00301 -0.00402 2.70681 R10 2.46850 0.00026 -0.00024 0.00187 0.00162 2.47013 R11 2.56131 -0.00015 0.00106 -0.00175 -0.00069 2.56061 R12 2.04973 0.00003 -0.00042 0.00086 0.00044 2.05017 R13 2.05183 -0.00004 -0.00041 0.00072 0.00031 2.05214 R14 1.84766 -0.00013 0.00014 -0.00044 -0.00029 1.84736 A1 2.02723 -0.00082 -0.00184 -0.00112 -0.00292 2.02431 A2 1.95574 0.00054 0.00262 -0.00068 0.00192 1.95765 A3 1.84268 -0.00030 -0.00404 0.00151 -0.00251 1.84017 A4 1.95598 0.00048 0.00120 0.00203 0.00322 1.95921 A5 1.85306 0.00031 -0.00015 0.00026 0.00011 1.85317 A6 1.80794 -0.00023 0.00204 -0.00212 -0.00009 1.80785 A7 2.12647 0.00016 0.00001 0.00061 0.00086 2.12734 A8 2.04620 0.00025 -0.00031 0.00220 0.00205 2.04825 A9 2.10987 -0.00039 0.00024 -0.00269 -0.00228 2.10758 A10 2.07601 0.00059 -0.00001 0.00226 0.00226 2.07827 A11 2.11930 -0.00046 -0.00081 -0.00165 -0.00255 2.11676 A12 2.08756 -0.00012 0.00088 -0.00021 0.00058 2.08814 A13 2.13073 0.00018 0.00030 -0.00085 -0.00051 2.13021 A14 2.13371 -0.00021 0.00032 -0.00086 -0.00059 2.13312 A15 2.01850 0.00005 -0.00053 0.00192 0.00135 2.01985 A16 2.07835 0.00008 0.00006 0.00078 0.00090 2.07925 A17 2.06327 -0.00007 0.00118 -0.00110 0.00008 2.06335 A18 2.14142 0.00000 -0.00120 0.00033 -0.00086 2.14056 A19 2.12709 -0.00017 0.00142 -0.00154 -0.00010 2.12699 A20 2.04706 0.00009 -0.00076 0.00098 0.00020 2.04726 A21 2.10899 0.00008 -0.00066 0.00063 -0.00005 2.10894 A22 1.98435 -0.00070 -0.00077 -0.00297 -0.00374 1.98062 D1 -0.03522 0.00069 0.02623 0.00522 0.03146 -0.00375 D2 -3.13857 -0.00006 -0.00303 0.00170 -0.00135 -3.13992 D3 -2.31435 0.00023 0.02362 0.00398 0.02762 -2.28673 D4 0.86548 -0.00052 -0.00564 0.00046 -0.00519 0.86029 D5 2.01247 0.00041 0.02225 0.00595 0.02822 2.04069 D6 -1.09089 -0.00034 -0.00701 0.00244 -0.00459 -1.09548 D7 0.02009 -0.00046 -0.01123 -0.00649 -0.01771 0.00238 D8 -3.13131 -0.00033 -0.01117 0.00154 -0.00960 -3.14091 D9 2.29911 0.00003 -0.00796 -0.00654 -0.01449 2.28462 D10 -0.85229 0.00016 -0.00789 0.00150 -0.00638 -0.85867 D11 -2.02184 0.00017 -0.00505 -0.00792 -0.01297 -2.03482 D12 1.10994 0.00030 -0.00498 0.00011 -0.00486 1.10508 D13 0.03156 -0.00064 -0.02484 -0.00378 -0.02861 0.00296 D14 -3.08281 -0.00113 -0.02745 -0.02127 -0.04866 -3.13148 D15 3.13354 0.00015 0.00548 -0.00003 0.00541 3.13895 D16 0.01917 -0.00034 0.00288 -0.01752 -0.01465 0.00452 D17 -0.01239 0.00037 0.00837 0.00332 0.01169 -0.00070 D18 -3.12900 -0.00039 -0.00219 -0.00714 -0.00929 -3.13829 D19 3.10248 0.00084 0.01090 0.02046 0.03137 3.13385 D20 -0.01412 0.00008 0.00034 0.01000 0.01038 -0.00374 D21 -0.00232 -0.00015 0.00623 -0.00457 0.00168 -0.00064 D22 -3.12612 -0.00037 -0.00307 -0.00555 -0.00858 -3.13470 D23 3.11583 0.00056 0.01613 0.00521 0.02137 3.13720 D24 -0.00797 0.00034 0.00684 0.00422 0.01111 0.00314 D25 -0.01250 0.00032 0.01055 -0.00024 0.01031 -0.00219 D26 -3.13060 -0.00040 0.00063 -0.01004 -0.00941 -3.14002 D27 -0.00254 0.00019 -0.00399 0.00618 0.00222 -0.00032 D28 -3.13398 0.00006 -0.00406 -0.00214 -0.00618 -3.14016 D29 3.12042 0.00043 0.00573 0.00719 0.01297 3.13339 D30 -0.01102 0.00030 0.00566 -0.00112 0.00457 -0.00644 Item Value Threshold Converged? Maximum Force 0.002419 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.038616 0.001800 NO RMS Displacement 0.013003 0.001200 NO Predicted change in Energy=-1.263036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078983 0.112452 0.106873 2 6 0 0.085593 -0.028239 1.582078 3 6 0 1.224981 0.085862 2.307041 4 6 0 2.458315 0.353762 1.628378 5 6 0 2.525880 0.504296 0.205534 6 6 0 1.390166 0.389691 -0.524597 7 1 0 1.409801 0.497444 -1.605005 8 1 0 3.493600 0.699690 -0.244310 9 8 0 3.593224 0.472035 2.266025 10 1 0 3.509546 0.362197 3.233805 11 1 0 1.219989 -0.028364 3.387856 12 1 0 -0.863550 -0.233335 2.068010 13 1 0 -0.701222 0.798288 -0.239191 14 35 0 -0.515985 -1.674128 -0.598413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481913 0.000000 3 C 2.480879 1.355285 0.000000 4 C 2.834507 2.403722 1.432992 0.000000 5 C 2.480037 2.851924 2.506743 1.432380 0.000000 6 C 1.481492 2.512898 2.852679 2.403651 1.355018 7 H 2.202231 3.491041 3.937977 3.402175 2.126906 8 H 3.482497 3.934474 3.468833 2.167589 1.084905 9 O 4.140184 3.608536 2.399872 1.307134 2.320751 10 H 4.648531 3.821531 2.480824 1.918998 3.187196 11 H 3.476574 2.132531 1.086845 2.185230 3.480841 12 H 2.203178 1.085849 2.126261 3.401874 3.937151 13 H 1.094920 2.149243 3.271255 3.697038 3.270841 14 Br 2.010792 2.797389 3.817093 4.232895 3.826853 6 7 8 9 10 6 C 0.000000 7 H 1.085945 0.000000 8 H 2.144550 2.496920 0.000000 9 O 3.556377 4.444418 2.522604 0.000000 10 H 4.314872 5.276486 3.494487 0.977581 0.000000 11 H 3.938403 5.024058 4.346492 2.672292 2.327733 12 H 3.491276 4.381005 5.020171 4.516591 4.564834 13 H 2.149956 2.532266 4.195983 4.982450 5.475623 14 Br 2.810375 3.072069 4.673026 5.449461 5.919242 11 12 13 14 11 H 0.000000 12 H 2.474902 0.000000 13 H 4.186869 2.532543 0.000000 14 Br 4.648923 3.050656 2.505234 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.383880 -0.019767 0.908620 2 6 0 -0.346478 1.240266 0.634833 3 6 0 -1.605099 1.243506 0.132177 4 6 0 -2.249838 -0.007160 -0.139139 5 6 0 -1.605241 -1.263073 0.103533 6 6 0 -0.346286 -1.272450 0.604549 7 1 0 0.168891 -2.208676 0.797808 8 1 0 -2.148722 -2.172372 -0.130610 9 8 0 -3.460444 -0.075666 -0.627338 10 1 0 -3.868406 0.799266 -0.781375 11 1 0 -2.128182 2.173698 -0.073635 12 1 0 0.168634 2.172039 0.848196 13 1 0 0.827559 -0.030938 1.909557 14 35 0 1.979376 0.009839 -0.314820 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7527739 0.7336539 0.6781773 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.2923846427 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.86D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001105 0.000054 -0.000249 Ang= 0.13 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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(RB3LYP) = -2878.88903448 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156436 -0.000431176 0.000100640 2 6 -0.001034144 0.000114146 -0.000884754 3 6 0.001195731 0.000157815 0.000391113 4 6 0.000082083 0.000054184 -0.000196905 5 6 0.000577761 -0.000042574 0.000713832 6 6 -0.000408933 0.000186197 -0.000145050 7 1 -0.000007408 -0.000093300 0.000138551 8 1 -0.000100313 0.000035335 0.000047074 9 8 -0.000140343 0.000004839 -0.000280398 10 1 -0.000062709 -0.000068697 0.000017031 11 1 0.000014774 -0.000030924 0.000033862 12 1 -0.000038743 0.000077009 -0.000076535 13 1 0.000009061 -0.000160105 0.000084887 14 35 0.000069617 0.000197250 0.000056651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195731 RMS 0.000346900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202697 RMS 0.000202661 Search for a local minimum. Step number 8 out of a maximum of 76 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 3 5 4 6 7 8 DE= -1.18D-04 DEPred=-1.26D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 7.1352D-01 2.9217D-01 Trust test= 9.36D-01 RLast= 9.74D-02 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 0 1 1 0 Eigenvalues --- 0.00670 0.01395 0.01627 0.01775 0.02056 Eigenvalues --- 0.02236 0.02553 0.02823 0.03064 0.04751 Eigenvalues --- 0.06902 0.11650 0.14226 0.15692 0.15971 Eigenvalues --- 0.15999 0.16021 0.16074 0.16537 0.21978 Eigenvalues --- 0.22273 0.24016 0.25181 0.25673 0.30954 Eigenvalues --- 0.32179 0.33194 0.33237 0.33450 0.34622 Eigenvalues --- 0.44629 0.48276 0.52889 0.53067 0.53733 Eigenvalues --- 0.59317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.44256892D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92197 0.07803 Iteration 1 RMS(Cart)= 0.00402926 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80041 -0.00044 -0.00022 -0.00124 -0.00146 2.79895 R2 2.79961 0.00002 -0.00004 0.00022 0.00017 2.79979 R3 2.06910 -0.00013 -0.00006 -0.00033 -0.00039 2.06871 R4 3.79985 -0.00022 0.00053 -0.00265 -0.00211 3.79773 R5 2.56112 0.00120 0.00052 0.00185 0.00237 2.56349 R6 2.05196 -0.00002 0.00000 -0.00007 -0.00007 2.05189 R7 2.70796 -0.00019 0.00034 -0.00094 -0.00060 2.70737 R8 2.05384 0.00004 -0.00003 0.00010 0.00007 2.05391 R9 2.70681 -0.00058 0.00031 -0.00141 -0.00109 2.70571 R10 2.47013 -0.00031 -0.00013 -0.00038 -0.00051 2.46962 R11 2.56061 0.00051 0.00005 0.00073 0.00079 2.56140 R12 2.05017 -0.00010 -0.00003 -0.00028 -0.00032 2.04986 R13 2.05214 -0.00015 -0.00002 -0.00043 -0.00045 2.05169 R14 1.84736 0.00003 0.00002 0.00003 0.00005 1.84741 A1 2.02431 -0.00014 0.00023 -0.00069 -0.00047 2.02384 A2 1.95765 -0.00003 -0.00015 -0.00029 -0.00044 1.95722 A3 1.84017 0.00010 0.00020 -0.00008 0.00012 1.84029 A4 1.95921 0.00010 -0.00025 0.00098 0.00073 1.95994 A5 1.85317 0.00005 -0.00001 0.00028 0.00027 1.85344 A6 1.80785 -0.00005 0.00001 -0.00019 -0.00018 1.80766 A7 2.12734 -0.00009 -0.00007 -0.00010 -0.00016 2.12717 A8 2.04825 -0.00005 -0.00016 -0.00010 -0.00025 2.04801 A9 2.10758 0.00014 0.00018 0.00021 0.00040 2.10799 A10 2.07827 0.00003 -0.00018 0.00035 0.00017 2.07844 A11 2.11676 -0.00001 0.00020 -0.00057 -0.00036 2.11639 A12 2.08814 -0.00002 -0.00005 0.00024 0.00020 2.08834 A13 2.13021 0.00000 0.00004 -0.00006 -0.00002 2.13019 A14 2.13312 0.00008 0.00005 0.00030 0.00035 2.13348 A15 2.01985 -0.00008 -0.00011 -0.00023 -0.00033 2.01951 A16 2.07925 0.00001 -0.00007 -0.00020 -0.00027 2.07897 A17 2.06335 -0.00001 -0.00001 0.00024 0.00024 2.06359 A18 2.14056 0.00000 0.00007 -0.00004 0.00003 2.14059 A19 2.12699 0.00020 0.00001 0.00069 0.00070 2.12768 A20 2.04726 -0.00011 -0.00002 -0.00043 -0.00044 2.04681 A21 2.10894 -0.00008 0.00000 -0.00027 -0.00027 2.10867 A22 1.98062 -0.00013 0.00029 -0.00126 -0.00097 1.97964 D1 -0.00375 -0.00011 -0.00246 -0.00625 -0.00870 -0.01245 D2 -3.13992 -0.00006 0.00011 -0.00745 -0.00734 3.13592 D3 -2.28673 -0.00008 -0.00216 -0.00674 -0.00889 -2.29562 D4 0.86029 -0.00004 0.00041 -0.00795 -0.00754 0.85275 D5 2.04069 -0.00006 -0.00220 -0.00634 -0.00854 2.03215 D6 -1.09548 -0.00002 0.00036 -0.00755 -0.00719 -1.10267 D7 0.00238 0.00009 0.00138 0.00513 0.00651 0.00889 D8 -3.14091 0.00003 0.00075 0.00119 0.00193 -3.13898 D9 2.28462 0.00001 0.00113 0.00502 0.00615 2.29077 D10 -0.85867 -0.00005 0.00050 0.00108 0.00157 -0.85710 D11 -2.03482 0.00002 0.00101 0.00542 0.00644 -2.02838 D12 1.10508 -0.00004 0.00038 0.00148 0.00186 1.10694 D13 0.00296 0.00005 0.00223 0.00307 0.00531 0.00826 D14 -3.13148 0.00007 0.00380 -0.00020 0.00359 -3.12788 D15 3.13895 0.00000 -0.00042 0.00432 0.00390 -3.14033 D16 0.00452 0.00003 0.00114 0.00104 0.00219 0.00670 D17 -0.00070 0.00004 -0.00091 0.00156 0.00065 -0.00005 D18 -3.13829 0.00006 0.00073 -0.00142 -0.00070 -3.13899 D19 3.13385 0.00001 -0.00245 0.00478 0.00233 3.13618 D20 -0.00374 0.00003 -0.00081 0.00180 0.00099 -0.00276 D21 -0.00064 -0.00005 -0.00013 -0.00265 -0.00278 -0.00342 D22 -3.13470 -0.00004 0.00067 -0.00287 -0.00220 -3.13690 D23 3.13720 -0.00007 -0.00167 0.00015 -0.00152 3.13568 D24 0.00314 -0.00006 -0.00087 -0.00007 -0.00093 0.00220 D25 -0.00219 0.00005 -0.00080 0.00392 0.00312 0.00093 D26 -3.14002 0.00006 0.00073 0.00112 0.00185 -3.13817 D27 -0.00032 -0.00002 -0.00017 -0.00092 -0.00110 -0.00142 D28 -3.14016 0.00004 0.00048 0.00316 0.00364 -3.13652 D29 3.13339 -0.00003 -0.00101 -0.00069 -0.00171 3.13169 D30 -0.00644 0.00003 -0.00036 0.00339 0.00303 -0.00341 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.014678 0.001800 NO RMS Displacement 0.004029 0.001200 NO Predicted change in Energy=-5.710562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078416 0.111557 0.106614 2 6 0 0.084293 -0.024925 1.581442 3 6 0 1.225323 0.086137 2.306643 4 6 0 2.458601 0.352933 1.628111 5 6 0 2.525727 0.506387 0.206141 6 6 0 1.389398 0.392386 -0.523900 7 1 0 1.409260 0.499021 -1.604173 8 1 0 3.493038 0.702822 -0.243723 9 8 0 3.593812 0.468987 2.265074 10 1 0 3.510051 0.355425 3.232446 11 1 0 1.220069 -0.028327 3.387468 12 1 0 -0.865688 -0.225568 2.067512 13 1 0 -0.704386 0.793036 -0.241539 14 35 0 -0.508592 -1.678220 -0.594033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481141 0.000000 3 C 2.481163 1.356539 0.000000 4 C 2.835224 2.404639 1.432676 0.000000 5 C 2.480954 2.852078 2.505948 1.431801 0.000000 6 C 1.481583 2.511954 2.851786 2.403311 1.355433 7 H 2.201833 3.489728 3.936850 3.401488 2.126920 8 H 3.483099 3.934512 3.468026 2.167083 1.084737 9 O 4.140619 3.609436 2.399593 1.306865 2.319787 10 H 4.648270 3.821818 2.479841 1.918188 3.185939 11 H 3.476628 2.133478 1.086882 2.185099 3.480159 12 H 2.202296 1.085812 2.127597 3.402739 3.937279 13 H 1.094716 2.148101 3.273640 3.700509 3.273564 14 Br 2.009673 2.795996 3.812262 4.227026 3.823596 6 7 8 9 10 6 C 0.000000 7 H 1.085705 0.000000 8 H 2.144801 2.496896 0.000000 9 O 3.555796 4.443450 2.521686 0.000000 10 H 4.313777 5.275114 3.493527 0.977609 0.000000 11 H 3.937572 5.022985 4.345863 2.672405 2.327083 12 H 3.490372 4.379691 5.020181 4.517586 4.565273 13 H 2.150391 2.531939 4.198394 4.986244 5.479193 14 Br 2.809750 3.072283 4.669596 5.441941 5.909919 11 12 13 14 11 H 0.000000 12 H 2.476200 0.000000 13 H 4.189017 2.528892 0.000000 14 Br 4.643573 3.053120 2.503936 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.385955 -0.019994 0.911434 2 6 0 -0.344810 1.239625 0.641020 3 6 0 -1.602747 1.243233 0.133301 4 6 0 -2.247062 -0.006854 -0.140016 5 6 0 -1.604604 -1.262564 0.105935 6 6 0 -0.346164 -1.272129 0.609362 7 1 0 0.168743 -2.208353 0.802008 8 1 0 -2.148219 -2.171648 -0.127956 9 8 0 -3.455936 -0.075240 -0.631793 10 1 0 -3.861504 0.800202 -0.789386 11 1 0 -2.124997 2.173807 -0.073099 12 1 0 0.168870 2.170961 0.859496 13 1 0 0.833271 -0.031128 1.910527 14 35 0 1.976226 0.009719 -0.316956 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7413386 0.7350571 0.6798636 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.5056372852 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.88D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000103 0.000085 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2878.88903921 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025544 0.000202738 -0.000005582 2 6 0.000052907 -0.000059328 0.000104177 3 6 -0.000020164 0.000088404 -0.000021870 4 6 -0.000115466 0.000092496 -0.000215950 5 6 -0.000026737 -0.000006010 0.000152006 6 6 -0.000003098 -0.000147049 -0.000039339 7 1 0.000002926 0.000025484 -0.000028662 8 1 -0.000013240 0.000041429 -0.000023517 9 8 0.000057414 -0.000077465 0.000092898 10 1 0.000047938 -0.000009703 0.000020425 11 1 -0.000005119 0.000030085 0.000007308 12 1 0.000010191 -0.000043735 0.000023042 13 1 0.000006809 -0.000046919 -0.000018979 14 35 -0.000019905 -0.000090427 -0.000045959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215950 RMS 0.000073144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138337 RMS 0.000038402 Search for a local minimum. Step number 9 out of a maximum of 76 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 3 5 4 6 7 8 9 DE= -4.72D-06 DEPred=-5.71D-06 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 7.1352D-01 7.7301D-02 Trust test= 8.27D-01 RLast= 2.58D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 -1 0 1 1 0 Eigenvalues --- 0.00703 0.01472 0.01618 0.01764 0.02041 Eigenvalues --- 0.02221 0.02349 0.02804 0.03135 0.04770 Eigenvalues --- 0.06867 0.11661 0.14319 0.15658 0.15995 Eigenvalues --- 0.16011 0.16060 0.16388 0.16548 0.21986 Eigenvalues --- 0.22344 0.24007 0.25189 0.26580 0.30928 Eigenvalues --- 0.32127 0.33208 0.33301 0.33463 0.34633 Eigenvalues --- 0.43259 0.48556 0.53033 0.53498 0.53906 Eigenvalues --- 0.58593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.84302826D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89061 0.09782 0.01157 Iteration 1 RMS(Cart)= 0.00107380 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79895 0.00010 0.00013 0.00007 0.00019 2.79915 R2 2.79979 -0.00002 -0.00003 -0.00008 -0.00011 2.79968 R3 2.06871 -0.00002 0.00003 -0.00012 -0.00009 2.06863 R4 3.79773 0.00010 0.00031 0.00024 0.00055 3.79828 R5 2.56349 -0.00006 -0.00018 0.00011 -0.00007 2.56341 R6 2.05189 0.00001 0.00001 0.00001 0.00001 2.05190 R7 2.70737 -0.00003 0.00012 -0.00017 -0.00006 2.70731 R8 2.05391 0.00000 -0.00001 0.00003 0.00002 2.05393 R9 2.70571 -0.00009 0.00017 -0.00043 -0.00027 2.70544 R10 2.46962 0.00014 0.00004 0.00018 0.00022 2.46984 R11 2.56140 0.00001 -0.00008 0.00014 0.00006 2.56146 R12 2.04986 0.00001 0.00003 -0.00002 0.00001 2.04987 R13 2.05169 0.00003 0.00005 0.00000 0.00005 2.05173 R14 1.84741 0.00002 0.00000 0.00003 0.00003 1.84744 A1 2.02384 -0.00001 0.00008 -0.00005 0.00004 2.02388 A2 1.95722 0.00002 0.00003 0.00017 0.00020 1.95741 A3 1.84029 0.00003 0.00002 0.00015 0.00017 1.84046 A4 1.95994 0.00001 -0.00012 0.00039 0.00027 1.96021 A5 1.85344 -0.00003 -0.00003 -0.00027 -0.00030 1.85314 A6 1.80766 -0.00002 0.00002 -0.00051 -0.00048 1.80718 A7 2.12717 -0.00001 0.00001 -0.00010 -0.00009 2.12708 A8 2.04801 0.00003 0.00000 0.00017 0.00018 2.04818 A9 2.10799 -0.00002 -0.00002 -0.00008 -0.00009 2.10789 A10 2.07844 0.00001 -0.00004 0.00008 0.00004 2.07848 A11 2.11639 -0.00001 0.00007 -0.00014 -0.00007 2.11633 A12 2.08834 0.00000 -0.00003 0.00005 0.00002 2.08836 A13 2.13019 0.00002 0.00001 0.00001 0.00002 2.13021 A14 2.13348 -0.00005 -0.00003 -0.00013 -0.00016 2.13331 A15 2.01951 0.00004 0.00002 0.00012 0.00014 2.01965 A16 2.07897 0.00003 0.00002 0.00007 0.00009 2.07907 A17 2.06359 0.00001 -0.00003 0.00008 0.00005 2.06364 A18 2.14059 -0.00004 0.00001 -0.00015 -0.00015 2.14044 A19 2.12768 -0.00003 -0.00007 -0.00002 -0.00009 2.12759 A20 2.04681 0.00002 0.00005 0.00006 0.00010 2.04692 A21 2.10867 0.00000 0.00003 -0.00003 0.00000 2.10867 A22 1.97964 0.00008 0.00015 0.00017 0.00032 1.97996 D1 -0.01245 0.00002 0.00059 0.00031 0.00089 -0.01156 D2 3.13592 0.00003 0.00082 0.00033 0.00114 3.13706 D3 -2.29562 0.00000 0.00065 -0.00038 0.00027 -2.29535 D4 0.85275 0.00000 0.00088 -0.00036 0.00052 0.85327 D5 2.03215 -0.00001 0.00061 0.00005 0.00066 2.03280 D6 -1.10267 0.00000 0.00084 0.00007 0.00091 -1.10176 D7 0.00889 -0.00001 -0.00051 0.00031 -0.00020 0.00870 D8 -3.13898 0.00000 -0.00010 0.00053 0.00043 -3.13854 D9 2.29077 0.00001 -0.00051 0.00090 0.00039 2.29116 D10 -0.85710 0.00003 -0.00010 0.00112 0.00102 -0.85607 D11 -2.02838 -0.00002 -0.00055 0.00033 -0.00022 -2.02860 D12 1.10694 0.00000 -0.00015 0.00056 0.00041 1.10735 D13 0.00826 -0.00003 -0.00025 -0.00146 -0.00171 0.00656 D14 -3.12788 0.00000 0.00017 -0.00022 -0.00005 -3.12793 D15 -3.14033 -0.00004 -0.00049 -0.00148 -0.00196 3.14089 D16 0.00670 0.00000 -0.00007 -0.00024 -0.00031 0.00640 D17 -0.00005 0.00003 -0.00021 0.00209 0.00188 0.00183 D18 -3.13899 0.00008 0.00018 0.00301 0.00319 -3.13580 D19 3.13618 0.00000 -0.00062 0.00087 0.00025 3.13643 D20 -0.00276 0.00004 -0.00023 0.00179 0.00156 -0.00119 D21 -0.00342 -0.00002 0.00028 -0.00149 -0.00120 -0.00462 D22 -3.13690 -0.00002 0.00034 -0.00128 -0.00094 -3.13784 D23 3.13568 -0.00006 -0.00008 -0.00235 -0.00244 3.13325 D24 0.00220 -0.00006 -0.00003 -0.00215 -0.00217 0.00003 D25 0.00093 0.00000 -0.00046 0.00075 0.00029 0.00122 D26 -3.13817 0.00004 -0.00009 0.00162 0.00153 -3.13664 D27 -0.00142 0.00001 0.00009 0.00027 0.00037 -0.00105 D28 -3.13652 -0.00001 -0.00033 0.00004 -0.00028 -3.13680 D29 3.13169 0.00001 0.00004 0.00006 0.00009 3.13178 D30 -0.00341 -0.00001 -0.00038 -0.00017 -0.00056 -0.00397 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004895 0.001800 NO RMS Displacement 0.001074 0.001200 YES Predicted change in Energy=-6.211819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078423 0.111495 0.106589 2 6 0 0.084224 -0.024612 1.581556 3 6 0 1.225052 0.087873 2.306781 4 6 0 2.458426 0.353713 1.628111 5 6 0 2.525533 0.506995 0.206263 6 6 0 1.389325 0.392388 -0.523932 7 1 0 1.409245 0.499170 -1.604215 8 1 0 3.492790 0.703577 -0.243665 9 8 0 3.594018 0.467539 2.265036 10 1 0 3.510630 0.352835 3.232320 11 1 0 1.219769 -0.026275 3.387648 12 1 0 -0.865495 -0.226389 2.067686 13 1 0 -0.704787 0.792195 -0.242027 14 35 0 -0.507832 -1.678853 -0.594067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481244 0.000000 3 C 2.481161 1.356500 0.000000 4 C 2.835156 2.404606 1.432646 0.000000 5 C 2.480867 2.852021 2.505811 1.431660 0.000000 6 C 1.481527 2.512023 2.851780 2.403281 1.355466 7 H 2.201870 3.489866 3.936875 3.401451 2.126968 8 H 3.482978 3.934465 3.467925 2.166993 1.084742 9 O 4.140660 3.609434 2.399561 1.306982 2.319863 10 H 4.648492 3.822009 2.480060 1.918495 3.186095 11 H 3.476636 2.133409 1.086890 2.185093 3.480030 12 H 2.202509 1.085819 2.127514 3.402675 3.937235 13 H 1.094670 2.148293 3.273647 3.700756 3.273724 14 Br 2.009966 2.796494 3.813021 4.227066 3.823580 6 7 8 9 10 6 C 0.000000 7 H 1.085730 0.000000 8 H 2.144749 2.496806 0.000000 9 O 3.555934 4.443573 2.521814 0.000000 10 H 4.314039 5.275349 3.493682 0.977624 0.000000 11 H 3.937574 5.023016 4.345773 2.672296 2.327208 12 H 3.490499 4.379924 5.020142 4.517493 4.565342 13 H 2.150493 2.531906 4.198512 4.987032 5.480316 14 Br 2.809656 3.072356 4.669446 5.441199 5.909064 11 12 13 14 11 H 0.000000 12 H 2.476020 0.000000 13 H 4.189074 2.529449 0.000000 14 Br 4.644316 3.053277 2.503758 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.385951 -0.019557 0.911736 2 6 0 -0.345095 1.239979 0.641131 3 6 0 -1.603441 1.243148 0.134528 4 6 0 -2.247133 -0.007098 -0.139370 5 6 0 -1.604550 -1.262511 0.106953 6 6 0 -0.345936 -1.271851 0.610035 7 1 0 0.168943 -2.208016 0.803182 8 1 0 -2.148009 -2.171785 -0.126580 9 8 0 -3.455177 -0.075618 -0.633472 10 1 0 -3.860534 0.799662 -0.792592 11 1 0 -2.125903 2.173588 -0.071983 12 1 0 0.168720 2.171561 0.858272 13 1 0 0.833975 -0.030355 1.910465 14 35 0 1.976156 0.009647 -0.317230 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7393386 0.7350633 0.6799376 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.4885070058 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.87D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 0.000009 -0.000033 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2878.88903996 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000239 0.000061459 0.000023605 2 6 0.000020038 -0.000029410 0.000027289 3 6 -0.000019317 0.000018625 0.000002472 4 6 -0.000006456 -0.000020311 -0.000054815 5 6 0.000003675 0.000038905 0.000058377 6 6 -0.000008359 -0.000039436 -0.000016849 7 1 0.000003215 -0.000004040 -0.000011038 8 1 -0.000009263 0.000023229 -0.000018638 9 8 0.000003752 -0.000032548 0.000009411 10 1 0.000005969 0.000020351 -0.000002890 11 1 0.000000190 0.000032795 0.000001307 12 1 0.000000652 -0.000007753 0.000004080 13 1 0.000005439 -0.000007913 -0.000010347 14 35 0.000000703 -0.000053954 -0.000011964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061459 RMS 0.000024164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046891 RMS 0.000012034 Search for a local minimum. Step number 10 out of a maximum of 76 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 3 5 4 6 7 8 9 10 DE= -7.56D-07 DEPred=-6.21D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.76D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 0 -1 0 1 1 0 Eigenvalues --- 0.00662 0.01285 0.01565 0.01660 0.01832 Eigenvalues --- 0.02098 0.02346 0.02801 0.03420 0.04783 Eigenvalues --- 0.06901 0.11696 0.14326 0.15594 0.15909 Eigenvalues --- 0.15999 0.16061 0.16282 0.16535 0.21982 Eigenvalues --- 0.22316 0.24052 0.25217 0.26358 0.30924 Eigenvalues --- 0.32151 0.33208 0.33276 0.33462 0.34630 Eigenvalues --- 0.43699 0.48297 0.53067 0.53567 0.53786 Eigenvalues --- 0.58706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.84245063D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44705 -0.39753 -0.04231 -0.00721 Iteration 1 RMS(Cart)= 0.00106040 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79915 0.00002 0.00004 -0.00002 0.00002 2.79916 R2 2.79968 0.00000 -0.00003 -0.00004 -0.00008 2.79960 R3 2.06863 0.00000 -0.00005 0.00001 -0.00004 2.06858 R4 3.79828 0.00005 0.00009 0.00051 0.00060 3.79888 R5 2.56341 -0.00002 0.00004 -0.00005 -0.00002 2.56340 R6 2.05190 0.00000 0.00000 0.00000 0.00001 2.05191 R7 2.70731 0.00001 -0.00009 0.00013 0.00005 2.70736 R8 2.05393 0.00000 0.00001 -0.00002 -0.00001 2.05392 R9 2.70544 -0.00003 -0.00020 0.00004 -0.00016 2.70528 R10 2.46984 0.00001 0.00008 -0.00005 0.00003 2.46987 R11 2.56146 0.00001 0.00006 0.00000 0.00006 2.56152 R12 2.04987 0.00000 -0.00001 0.00002 0.00001 2.04988 R13 2.05173 0.00001 0.00000 0.00003 0.00003 2.05176 R14 1.84744 0.00000 0.00001 -0.00002 0.00000 1.84744 A1 2.02388 0.00000 -0.00003 0.00011 0.00008 2.02396 A2 1.95741 0.00001 0.00008 0.00009 0.00017 1.95758 A3 1.84046 0.00000 0.00006 0.00003 0.00009 1.84055 A4 1.96021 -0.00001 0.00018 -0.00010 0.00007 1.96028 A5 1.85314 -0.00001 -0.00012 -0.00017 -0.00029 1.85285 A6 1.80718 0.00001 -0.00023 0.00003 -0.00020 1.80698 A7 2.12708 -0.00001 -0.00004 -0.00003 -0.00008 2.12701 A8 2.04818 0.00000 0.00008 -0.00002 0.00006 2.04824 A9 2.10789 0.00000 -0.00004 0.00006 0.00002 2.10792 A10 2.07848 0.00000 0.00004 -0.00005 -0.00001 2.07847 A11 2.11633 0.00000 -0.00007 0.00010 0.00003 2.11635 A12 2.08836 0.00000 0.00002 -0.00005 -0.00002 2.08834 A13 2.13021 0.00001 0.00000 0.00005 0.00005 2.13026 A14 2.13331 -0.00001 -0.00006 -0.00002 -0.00008 2.13323 A15 2.01965 0.00000 0.00006 -0.00002 0.00003 2.01968 A16 2.07907 0.00000 0.00003 -0.00004 0.00000 2.07906 A17 2.06364 0.00002 0.00004 0.00010 0.00014 2.06378 A18 2.14044 -0.00002 -0.00007 -0.00007 -0.00014 2.14030 A19 2.12759 -0.00001 -0.00001 -0.00004 -0.00005 2.12754 A20 2.04692 0.00001 0.00003 0.00006 0.00009 2.04700 A21 2.10867 0.00000 -0.00002 -0.00002 -0.00003 2.10863 A22 1.97996 0.00001 0.00007 0.00003 0.00009 1.98005 D1 -0.01156 0.00000 0.00020 -0.00066 -0.00047 -0.01202 D2 3.13706 0.00000 0.00014 -0.00061 -0.00048 3.13659 D3 -2.29535 0.00000 -0.00012 -0.00071 -0.00083 -2.29617 D4 0.85327 0.00000 -0.00018 -0.00066 -0.00083 0.85244 D5 2.03280 -0.00001 0.00007 -0.00080 -0.00072 2.03208 D6 -1.10176 -0.00001 0.00002 -0.00075 -0.00073 -1.10249 D7 0.00870 0.00000 0.00011 0.00049 0.00060 0.00929 D8 -3.13854 0.00000 0.00022 0.00039 0.00061 -3.13794 D9 2.29116 0.00000 0.00038 0.00063 0.00100 2.29217 D10 -0.85607 0.00001 0.00049 0.00052 0.00101 -0.85506 D11 -2.02860 0.00000 0.00013 0.00051 0.00064 -2.02796 D12 1.10735 0.00000 0.00024 0.00041 0.00065 1.10800 D13 0.00656 -0.00001 -0.00071 -0.00008 -0.00078 0.00577 D14 -3.12793 -0.00001 -0.00019 -0.00021 -0.00040 -3.12833 D15 3.14089 -0.00001 -0.00065 -0.00013 -0.00078 3.14011 D16 0.00640 -0.00001 -0.00013 -0.00026 -0.00040 0.00600 D17 0.00183 0.00002 0.00096 0.00105 0.00201 0.00384 D18 -3.13580 0.00002 0.00133 0.00059 0.00191 -3.13388 D19 3.13643 0.00002 0.00045 0.00118 0.00164 3.13807 D20 -0.00119 0.00002 0.00082 0.00072 0.00154 0.00035 D21 -0.00462 -0.00002 -0.00066 -0.00122 -0.00188 -0.00651 D22 -3.13784 -0.00002 -0.00059 -0.00077 -0.00136 -3.13920 D23 3.13325 -0.00002 -0.00101 -0.00079 -0.00180 3.13145 D24 0.00003 -0.00001 -0.00094 -0.00033 -0.00127 -0.00124 D25 0.00122 0.00000 0.00036 -0.00060 -0.00024 0.00098 D26 -3.13664 -0.00001 0.00071 -0.00104 -0.00033 -3.13697 D27 -0.00105 0.00001 0.00013 0.00041 0.00054 -0.00052 D28 -3.13680 0.00001 0.00001 0.00052 0.00053 -3.13628 D29 3.13178 0.00000 0.00005 -0.00006 -0.00001 3.13177 D30 -0.00397 0.00000 -0.00007 0.00004 -0.00002 -0.00400 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003929 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-1.810483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078427 0.111356 0.106626 2 6 0 0.084071 -0.024139 1.581658 3 6 0 1.224845 0.088816 2.306879 4 6 0 2.458381 0.353580 1.628030 5 6 0 2.525353 0.507694 0.206351 6 6 0 1.389171 0.392767 -0.523895 7 1 0 1.409108 0.499691 -1.604178 8 1 0 3.492491 0.704653 -0.243679 9 8 0 3.594235 0.465690 2.264829 10 1 0 3.510935 0.350755 3.232091 11 1 0 1.219503 -0.024497 3.387830 12 1 0 -0.865655 -0.225836 2.067816 13 1 0 -0.705297 0.791118 -0.242592 14 35 0 -0.506249 -1.680000 -0.593683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481253 0.000000 3 C 2.481108 1.356491 0.000000 4 C 2.835053 2.404614 1.432671 0.000000 5 C 2.480822 2.852047 2.505792 1.431575 0.000000 6 C 1.481486 2.512060 2.851783 2.403232 1.355499 7 H 2.201901 3.489938 3.936894 3.401396 2.126990 8 H 3.482895 3.934504 3.467970 2.167010 1.084747 9 O 4.140568 3.609419 2.399544 1.306999 2.319829 10 H 4.648437 3.822024 2.480088 1.918565 3.186080 11 H 3.476609 2.133416 1.086887 2.185099 3.479982 12 H 2.202557 1.085823 2.127521 3.402697 3.937264 13 H 1.094647 2.148402 3.273908 3.701287 3.273985 14 Br 2.010282 2.796867 3.812960 4.226168 3.823176 6 7 8 9 10 6 C 0.000000 7 H 1.085745 0.000000 8 H 2.144703 2.496689 0.000000 9 O 3.555925 4.443552 2.521918 0.000000 10 H 4.314056 5.275354 3.493789 0.977622 0.000000 11 H 3.937574 5.023034 4.345802 2.672221 2.327172 12 H 3.490541 4.380009 5.020185 4.517481 4.565362 13 H 2.150491 2.531709 4.198679 4.987889 5.481236 14 Br 2.809600 3.072580 4.668940 5.439582 5.907478 11 12 13 14 11 H 0.000000 12 H 2.476057 0.000000 13 H 4.189277 2.529406 0.000000 14 Br 4.644498 3.054071 2.503859 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.386036 -0.019209 0.912444 2 6 0 -0.345242 1.240240 0.642011 3 6 0 -1.603609 1.243147 0.135483 4 6 0 -2.246652 -0.007250 -0.139383 5 6 0 -1.604387 -1.262496 0.108122 6 6 0 -0.345768 -1.271633 0.611282 7 1 0 0.169066 -2.207751 0.804859 8 1 0 -2.147725 -2.171952 -0.125009 9 8 0 -3.453906 -0.075903 -0.635439 10 1 0 -3.859246 0.799289 -0.795072 11 1 0 -2.126469 2.173457 -0.070589 12 1 0 0.168381 2.171921 0.859206 13 1 0 0.834879 -0.029866 1.910781 14 35 0 1.975717 0.009581 -0.317726 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7358240 0.7352574 0.6802182 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.4919825101 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.87D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000003 -0.000020 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2878.88904008 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 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: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022653 -0.000010843 -0.000004152 2 6 0.000014072 -0.000017052 0.000004251 3 6 -0.000011757 -0.000002375 -0.000009557 4 6 -0.000002316 0.000010798 0.000019827 5 6 -0.000000615 0.000005947 -0.000016116 6 6 0.000014376 -0.000011451 0.000000798 7 1 -0.000003540 -0.000004940 0.000000314 8 1 -0.000004686 0.000007706 -0.000005554 9 8 0.000003027 0.000002785 -0.000003604 10 1 -0.000002536 0.000012959 -0.000005935 11 1 0.000002757 0.000008874 0.000000248 12 1 0.000000796 -0.000000667 0.000000734 13 1 -0.000000159 -0.000001461 -0.000001405 14 35 0.000013234 -0.000000281 0.000020151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022653 RMS 0.000009260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015840 RMS 0.000004900 Search for a local minimum. Step number 11 out of a maximum of 76 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 3 5 4 6 7 8 9 10 11 DE= -1.20D-07 DEPred=-1.81D-07 R= 6.63D-01 Trust test= 6.63D-01 RLast= 5.69D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 0 0 -1 0 1 1 0 Eigenvalues --- 0.00626 0.01262 0.01555 0.01637 0.01808 Eigenvalues --- 0.02136 0.02336 0.02804 0.03422 0.04769 Eigenvalues --- 0.06883 0.11684 0.14570 0.15705 0.15948 Eigenvalues --- 0.16002 0.16064 0.16321 0.16749 0.21980 Eigenvalues --- 0.22326 0.24076 0.25220 0.26565 0.30923 Eigenvalues --- 0.32187 0.33210 0.33290 0.33464 0.34631 Eigenvalues --- 0.44598 0.48580 0.53098 0.53542 0.53792 Eigenvalues --- 0.59053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02496 -0.00829 -0.00965 -0.00560 -0.00142 Iteration 1 RMS(Cart)= 0.00014229 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79916 -0.00001 0.00000 -0.00001 -0.00002 2.79915 R2 2.79960 0.00001 0.00000 0.00003 0.00003 2.79963 R3 2.06858 0.00000 0.00000 0.00001 0.00001 2.06859 R4 3.79888 -0.00002 0.00000 -0.00008 -0.00008 3.79880 R5 2.56340 -0.00001 0.00001 -0.00002 -0.00002 2.56338 R6 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 R7 2.70736 0.00000 -0.00001 0.00001 0.00000 2.70735 R8 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R9 2.70528 0.00001 -0.00002 0.00003 0.00001 2.70529 R10 2.46987 0.00000 0.00000 -0.00001 0.00000 2.46987 R11 2.56152 -0.00001 0.00001 -0.00001 0.00000 2.56152 R12 2.04988 0.00000 0.00000 0.00000 0.00000 2.04987 R13 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R14 1.84744 0.00000 0.00000 -0.00001 -0.00001 1.84743 A1 2.02396 0.00000 0.00000 -0.00001 -0.00002 2.02395 A2 1.95758 0.00000 0.00001 0.00004 0.00005 1.95763 A3 1.84055 -0.00001 0.00000 -0.00011 -0.00011 1.84044 A4 1.96028 0.00000 0.00002 -0.00002 0.00000 1.96028 A5 1.85285 0.00000 -0.00001 -0.00001 -0.00002 1.85283 A6 1.80698 0.00001 -0.00001 0.00012 0.00010 1.80708 A7 2.12701 0.00000 0.00000 0.00001 0.00000 2.12701 A8 2.04824 0.00000 0.00001 -0.00002 -0.00002 2.04822 A9 2.10792 0.00000 0.00000 0.00001 0.00001 2.10793 A10 2.07847 0.00000 0.00000 0.00001 0.00002 2.07848 A11 2.11635 0.00000 -0.00001 0.00001 0.00000 2.11636 A12 2.08834 0.00000 0.00000 -0.00002 -0.00002 2.08832 A13 2.13026 0.00000 0.00000 0.00000 0.00000 2.13026 A14 2.13323 0.00000 0.00000 0.00001 0.00000 2.13324 A15 2.01968 0.00000 0.00000 0.00000 0.00000 2.01969 A16 2.07906 0.00000 0.00000 -0.00002 -0.00002 2.07905 A17 2.06378 0.00001 0.00001 0.00004 0.00004 2.06383 A18 2.14030 0.00000 -0.00001 -0.00002 -0.00003 2.14028 A19 2.12754 0.00000 0.00000 0.00001 0.00002 2.12755 A20 2.04700 0.00000 0.00000 -0.00001 -0.00001 2.04699 A21 2.10863 0.00000 0.00000 0.00000 -0.00001 2.10863 A22 1.98005 -0.00001 0.00000 -0.00003 -0.00003 1.98002 D1 -0.01202 0.00000 -0.00001 -0.00004 -0.00006 -0.01208 D2 3.13659 0.00000 -0.00005 -0.00005 -0.00009 3.13650 D3 -2.29617 0.00000 -0.00004 -0.00005 -0.00009 -2.29626 D4 0.85244 0.00000 -0.00007 -0.00005 -0.00012 0.85231 D5 2.03208 0.00000 -0.00003 -0.00014 -0.00017 2.03191 D6 -1.10249 0.00000 -0.00006 -0.00015 -0.00021 -1.10270 D7 0.00929 0.00000 0.00003 -0.00008 -0.00005 0.00925 D8 -3.13794 0.00000 0.00002 0.00005 0.00007 -3.13786 D9 2.29217 0.00000 0.00005 -0.00004 0.00001 2.29218 D10 -0.85506 0.00000 0.00004 0.00009 0.00013 -0.85493 D11 -2.02796 0.00001 0.00004 0.00008 0.00012 -2.02784 D12 1.10800 0.00001 0.00003 0.00021 0.00024 1.10824 D13 0.00577 0.00000 -0.00005 0.00009 0.00004 0.00582 D14 -3.12833 0.00000 -0.00005 0.00003 -0.00002 -3.12835 D15 3.14011 0.00000 -0.00002 0.00010 0.00008 3.14019 D16 0.00600 0.00000 -0.00002 0.00004 0.00002 0.00602 D17 0.00384 0.00000 0.00010 -0.00003 0.00007 0.00391 D18 -3.13388 0.00000 0.00008 0.00009 0.00017 -3.13371 D19 3.13807 0.00000 0.00011 0.00003 0.00013 3.13820 D20 0.00035 0.00000 0.00009 0.00015 0.00023 0.00058 D21 -0.00651 0.00000 -0.00008 -0.00009 -0.00017 -0.00668 D22 -3.13920 0.00000 -0.00008 -0.00005 -0.00013 -3.13932 D23 3.13145 0.00000 -0.00007 -0.00020 -0.00026 3.13119 D24 -0.00124 0.00000 -0.00006 -0.00016 -0.00022 -0.00146 D25 0.00098 0.00000 0.00004 -0.00008 -0.00004 0.00094 D26 -3.13697 0.00000 0.00002 0.00004 0.00005 -3.13692 D27 -0.00052 0.00000 0.00001 0.00014 0.00015 -0.00036 D28 -3.13628 0.00000 0.00003 0.00001 0.00003 -3.13625 D29 3.13177 0.00000 0.00001 0.00010 0.00011 3.13187 D30 -0.00400 0.00000 0.00002 -0.00003 -0.00002 -0.00401 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-7.237759D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4813 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4815 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0103 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3565 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0858 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4327 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4316 -DE/DX = 0.0 ! ! R10 R(4,9) 1.307 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3555 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0847 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R14 R(9,10) 0.9776 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9646 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.1613 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.456 -DE/DX = 0.0 ! ! A4 A(6,1,13) 112.3158 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.1603 -DE/DX = 0.0 ! ! A6 A(13,1,14) 103.5323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8686 -DE/DX = 0.0 ! ! A8 A(1,2,12) 117.3555 -DE/DX = 0.0 ! ! A9 A(3,2,12) 120.7746 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.0875 -DE/DX = 0.0 ! ! A11 A(2,3,11) 121.2582 -DE/DX = 0.0 ! ! A12 A(4,3,11) 119.6529 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.055 -DE/DX = 0.0 ! ! A14 A(3,4,9) 122.2252 -DE/DX = 0.0 ! ! A15 A(5,4,9) 115.7194 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1216 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.2461 -DE/DX = 0.0 ! ! A18 A(6,5,8) 122.6302 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.8989 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.2846 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.8157 -DE/DX = 0.0 ! ! A22 A(4,9,10) 113.4486 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.6889 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 179.7132 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -131.5611 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 48.8411 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 116.4297 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -63.1682 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.5324 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -179.7905 -DE/DX = 0.0 ! ! D9 D(13,1,6,5) 131.3315 -DE/DX = 0.0 ! ! D10 D(13,1,6,7) -48.9914 -DE/DX = 0.0 ! ! D11 D(14,1,6,5) -116.1935 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) 63.4836 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.3308 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -179.2403 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 179.915 -DE/DX = 0.0 ! ! D16 D(12,2,3,11) 0.3439 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.22 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.5583 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 179.7981 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) 0.0198 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3728 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8627 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.4191 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.0709 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 0.0564 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) -179.735 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.0295 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -179.6954 -DE/DX = 0.0 ! ! D29 D(8,5,6,1) 179.4369 -DE/DX = 0.0 ! ! D30 D(8,5,6,7) -0.229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078427 0.111356 0.106626 2 6 0 0.084071 -0.024139 1.581658 3 6 0 1.224845 0.088816 2.306879 4 6 0 2.458381 0.353580 1.628030 5 6 0 2.525353 0.507694 0.206351 6 6 0 1.389171 0.392767 -0.523895 7 1 0 1.409108 0.499691 -1.604178 8 1 0 3.492491 0.704653 -0.243679 9 8 0 3.594235 0.465690 2.264829 10 1 0 3.510935 0.350755 3.232091 11 1 0 1.219503 -0.024497 3.387830 12 1 0 -0.865655 -0.225836 2.067816 13 1 0 -0.705297 0.791118 -0.242592 14 35 0 -0.506249 -1.680000 -0.593683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481253 0.000000 3 C 2.481108 1.356491 0.000000 4 C 2.835053 2.404614 1.432671 0.000000 5 C 2.480822 2.852047 2.505792 1.431575 0.000000 6 C 1.481486 2.512060 2.851783 2.403232 1.355499 7 H 2.201901 3.489938 3.936894 3.401396 2.126990 8 H 3.482895 3.934504 3.467970 2.167010 1.084747 9 O 4.140568 3.609419 2.399544 1.306999 2.319829 10 H 4.648437 3.822024 2.480088 1.918565 3.186080 11 H 3.476609 2.133416 1.086887 2.185099 3.479982 12 H 2.202557 1.085823 2.127521 3.402697 3.937264 13 H 1.094647 2.148402 3.273908 3.701287 3.273985 14 Br 2.010282 2.796867 3.812960 4.226168 3.823176 6 7 8 9 10 6 C 0.000000 7 H 1.085745 0.000000 8 H 2.144703 2.496689 0.000000 9 O 3.555925 4.443552 2.521918 0.000000 10 H 4.314056 5.275354 3.493789 0.977622 0.000000 11 H 3.937574 5.023034 4.345802 2.672221 2.327172 12 H 3.490541 4.380009 5.020185 4.517481 4.565362 13 H 2.150491 2.531709 4.198679 4.987889 5.481236 14 Br 2.809600 3.072580 4.668940 5.439582 5.907478 11 12 13 14 11 H 0.000000 12 H 2.476057 0.000000 13 H 4.189277 2.529406 0.000000 14 Br 4.644498 3.054071 2.503859 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.386036 -0.019209 0.912444 2 6 0 -0.345242 1.240240 0.642011 3 6 0 -1.603609 1.243147 0.135483 4 6 0 -2.246652 -0.007250 -0.139383 5 6 0 -1.604387 -1.262496 0.108122 6 6 0 -0.345768 -1.271633 0.611282 7 1 0 0.169066 -2.207751 0.804859 8 1 0 -2.147725 -2.171952 -0.125009 9 8 0 -3.453906 -0.075903 -0.635439 10 1 0 -3.859246 0.799289 -0.795072 11 1 0 -2.126469 2.173457 -0.070589 12 1 0 0.168381 2.171921 0.859206 13 1 0 0.834879 -0.029866 1.910781 14 35 0 1.975717 0.009581 -0.317726 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7358240 0.7352574 0.6802182 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.07808 -62.03976 -56.56130 -56.55636 -56.55622 Alpha occ. eigenvalues -- -19.42315 -10.51005 -10.44459 -10.42931 -10.42321 Alpha occ. eigenvalues -- -10.40845 -10.39971 -8.75061 -6.70662 -6.69059 Alpha occ. eigenvalues -- -6.69018 -2.82170 -2.81741 -2.81707 -2.80431 Alpha occ. eigenvalues -- -2.80431 -1.31172 -1.07374 -0.98383 -0.97394 Alpha occ. eigenvalues -- -0.90343 -0.84785 -0.82082 -0.76827 -0.70999 Alpha occ. eigenvalues -- -0.69144 -0.64724 -0.64244 -0.64055 -0.61599 Alpha occ. eigenvalues -- -0.60036 -0.56727 -0.54684 -0.49331 -0.48357 Alpha occ. eigenvalues -- -0.44237 -0.43933 Alpha virt. eigenvalues -- -0.30444 -0.20419 -0.17790 -0.12017 -0.09423 Alpha virt. eigenvalues -- -0.06851 -0.03542 -0.02494 -0.00489 0.00345 Alpha virt. eigenvalues -- 0.01264 0.06115 0.08448 0.09893 0.14713 Alpha virt. eigenvalues -- 0.15125 0.23271 0.24806 0.27344 0.28015 Alpha virt. eigenvalues -- 0.29930 0.31389 0.31840 0.32456 0.33761 Alpha virt. eigenvalues -- 0.34522 0.36019 0.37068 0.39337 0.39946 Alpha virt. eigenvalues -- 0.40503 0.41716 0.43780 0.44979 0.45456 Alpha virt. eigenvalues -- 0.53238 0.55209 0.57941 0.61194 0.64794 Alpha virt. eigenvalues -- 0.65696 0.66479 0.67619 0.68796 0.72620 Alpha virt. eigenvalues -- 0.73510 0.74740 0.75770 0.77740 0.81479 Alpha virt. eigenvalues -- 0.87993 0.90889 0.94590 0.95757 1.00448 Alpha virt. eigenvalues -- 1.04719 1.10654 1.14764 1.19381 1.23325 Alpha virt. eigenvalues -- 1.25789 1.27942 1.28351 1.40019 1.43780 Alpha virt. eigenvalues -- 1.50457 1.50986 1.51696 1.60728 1.66029 Alpha virt. eigenvalues -- 1.68567 1.68705 1.74315 1.75660 1.80017 Alpha virt. eigenvalues -- 1.85429 1.86467 1.90001 1.92045 2.01540 Alpha virt. eigenvalues -- 2.03806 2.07351 2.12125 2.17058 2.23474 Alpha virt. eigenvalues -- 2.28894 2.35780 2.38704 2.38842 2.43995 Alpha virt. eigenvalues -- 2.47411 2.52007 2.63016 2.70027 2.87509 Alpha virt. eigenvalues -- 3.09190 3.70656 3.88832 3.92252 4.05419 Alpha virt. eigenvalues -- 4.11582 4.20949 4.49509 8.46070 72.96996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155163 0.345680 -0.032000 -0.042119 -0.024519 0.338653 2 C 0.345680 4.931877 0.548757 0.007303 -0.021130 -0.031122 3 C -0.032000 0.548757 4.996556 0.434507 -0.074834 -0.021879 4 C -0.042119 0.007303 0.434507 4.479900 0.459908 0.002537 5 C -0.024519 -0.021130 -0.074834 0.459908 4.908257 0.565889 6 C 0.338653 -0.031122 -0.021879 0.002537 0.565889 4.937766 7 H -0.039676 0.003830 0.000144 0.003695 -0.025713 0.365919 8 H 0.004406 -0.000433 0.004992 -0.033485 0.362061 -0.033072 9 O 0.000132 0.004249 -0.051895 0.344123 -0.052987 0.002929 10 H 0.000014 0.000501 -0.002882 -0.025576 0.005883 -0.000247 11 H 0.004471 -0.026876 0.360013 -0.040862 0.004075 -0.000310 12 H -0.038384 0.362109 -0.022783 0.002941 0.000150 0.003793 13 H 0.360879 -0.034563 0.002546 0.000069 0.002176 -0.034101 14 Br 0.244728 -0.041467 0.002416 -0.001865 0.002303 -0.043479 7 8 9 10 11 12 1 C -0.039676 0.004406 0.000132 0.000014 0.004471 -0.038384 2 C 0.003830 -0.000433 0.004249 0.000501 -0.026876 0.362109 3 C 0.000144 0.004992 -0.051895 -0.002882 0.360013 -0.022783 4 C 0.003695 -0.033485 0.344123 -0.025576 -0.040862 0.002941 5 C -0.025713 0.362061 -0.052987 0.005883 0.004075 0.000150 6 C 0.365919 -0.033072 0.002929 -0.000247 -0.000310 0.003793 7 H 0.455413 -0.004479 -0.000048 0.000004 0.000007 -0.000081 8 H -0.004479 0.467175 -0.001744 -0.000195 -0.000066 0.000008 9 O -0.000048 -0.001744 8.027535 0.245357 -0.003839 -0.000049 10 H 0.000004 -0.000195 0.245357 0.302716 0.005191 -0.000013 11 H 0.000007 -0.000066 -0.003839 0.005191 0.488466 -0.004507 12 H -0.000081 0.000008 -0.000049 -0.000013 -0.004507 0.454933 13 H -0.002612 -0.000093 0.000003 -0.000001 -0.000102 -0.002653 14 Br -0.000242 -0.000126 0.000006 -0.000002 -0.000151 -0.000261 13 14 1 C 0.360879 0.244728 2 C -0.034563 -0.041467 3 C 0.002546 0.002416 4 C 0.000069 -0.001865 5 C 0.002176 0.002303 6 C -0.034101 -0.043479 7 H -0.002612 -0.000242 8 H -0.000093 -0.000126 9 O 0.000003 0.000006 10 H -0.000001 -0.000002 11 H -0.000102 -0.000151 12 H -0.002653 -0.000261 13 H 0.464241 -0.032928 14 Br -0.032928 34.816192 Mulliken charges: 1 1 C -0.277427 2 C -0.048714 3 C -0.143657 4 C 0.408923 5 C -0.111518 6 C -0.053277 7 H 0.243837 8 H 0.235053 9 O -0.513772 10 H 0.469249 11 H 0.214491 12 H 0.244797 13 H 0.277139 14 Br 0.054875 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000288 2 C 0.196083 3 C 0.070834 4 C 0.408923 5 C 0.123536 6 C 0.190560 9 O -0.044523 14 Br 0.054875 Electronic spatial extent (au): = 1524.1870 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0309 Y= 1.4812 Z= 1.4872 Tot= 6.3858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1889 YY= -43.5422 ZZ= -52.7435 XY= -6.4569 XZ= 4.2269 YZ= -1.3456 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3027 YY= -1.0506 ZZ= -10.2520 XY= -6.4569 XZ= 4.2269 YZ= -1.3456 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8205 YYY= 0.7451 ZZZ= -8.2581 XYY= -1.6215 XXY= 26.6838 XXZ= -24.3440 XZZ= 18.2912 YZZ= 1.5371 YYZ= -0.2593 XYZ= 5.5405 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -905.3928 YYYY= -250.5968 ZZZZ= -137.4911 XXXY= -107.8529 XXXZ= 34.6762 YYYX= -4.3574 YYYZ= -0.7107 ZZZX= 0.9021 ZZZY= -1.7868 XXYY= -211.1764 XXZZ= -212.0612 YYZZ= -75.3111 XXYZ= -22.9000 YYXZ= 7.2893 ZZXY= -5.3802 N-N= 5.464919825101D+02 E-N=-7.924750308453D+03 KE= 2.860268948924D+03 B after Tr= -0.028822 -0.106760 -0.035222 Rot= 0.999959 -0.001815 0.000941 -0.008852 Ang= -1.04 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 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 O,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,1,A10,6,D9,0 H,1,B12,2,A11,3,D10,0 Br,1,B13,2,A12,3,D11,0 Variables: B1=1.48125291 B2=1.35649148 B3=1.43267119 B4=1.43157468 B5=1.48148582 B6=1.08574517 B7=1.08474736 B8=1.30699893 B9=0.97762185 B10=1.08688725 B11=1.08582292 B12=1.09464712 B13=2.01028203 A1=121.86856914 A2=119.08749553 A3=122.05500284 A4=115.96463973 A5=117.28463859 A6=122.63023882 A7=122.22524663 A8=113.44857081 A9=121.25818655 A10=117.35554265 A11=112.1612833 A12=105.45598157 D1=0.33076257 D2=0.21998229 D3=-0.68893143 D4=-179.79048997 D5=179.43691841 D6=-179.55833275 D7=0.05642669 D8=-179.24034173 D9=179.71323539 D10=-131.56108863 D11=116.42965494 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H6Br1O1(1+)\BESSELMAN\24-J an-2018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H6OBr(+1) p ara bromination of phenol arenium\\1,1\C,0.0867743712,0.1235791286,0.1 062143727\C,0.0924192659,-0.0119151283,1.581246446\C,1.2331930765,0.10 10400273,2.3064673562\C,2.4667290789,0.3658038467,1.6276184764\C,2.533 7009836,0.519917312,0.2059399368\C,1.3975190687,0.4049910905,-0.524305 9594\H,1.4174554871,0.5119150764,-1.6045894325\H,3.5008393014,0.716876 4378,-0.2440905162\O,3.602582936,0.4779140235,2.2644179079\H,3.5192830 077,0.3629791084,3.2316798045\H,1.2278510877,-0.0122729005,3.387418579 5\H,-0.8573068034,-0.2136120186,2.0674050297\H,-0.6969487632,0.8033419 421,-0.24300317\Br,-0.4979014472,-1.6677764958,-0.5940948719\\Version= EM64L-G09RevD.01\State=1-A\HF=-2878.8890401\RMSD=3.731e-09\RMSF=9.260e -06\Dipole=1.1353436,1.4641687,1.6967955\Quadrupole=0.5682959,-7.14499 96,6.5767037,3.0681841,6.1430856,2.0292326\PG=C01 [X(C6H6Br1O1)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 18 minutes 20.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 08:58:18 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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-13362/200964/Gau-4678.chk" ---------------------------------------------- C6H6OBr(+1) para bromination of phenol arenium ---------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0784265072,0.1113555167,0.1066257462 C,0,0.0840714019,-0.0241387403,1.5816578195 C,0,1.2248452125,0.0888164153,2.3068787297 C,0,2.4583812149,0.3535802348,1.6280298499 C,0,2.5253531196,0.5076937,0.2063513104 C,0,1.3891712047,0.3927674786,-0.5238945859 H,0,1.4091076231,0.4996914644,-1.604178059 H,0,3.4924914374,0.7046528259,-0.2436791426 O,0,3.594235072,0.4656904115,2.2648292814 H,0,3.5109351436,0.3507554965,3.232091178 H,0,1.2195032236,-0.0244965125,3.387829953 H,0,-0.8656546674,-0.2258356306,2.0678164033 H,0,-0.7052966273,0.7911183301,-0.2425917965 Br,0,-0.5062493112,-1.6800001078,-0.5936834984 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4815 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0103 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3565 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0858 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4327 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4316 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.307 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0847 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(9,10) 0.9776 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.9646 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 112.1613 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 105.456 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 112.3158 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 106.1603 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 103.5323 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.8686 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 117.3555 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 120.7746 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.0875 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 121.2582 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 119.6529 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.055 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 122.2252 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 115.7194 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.1216 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 118.2461 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 122.6302 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.8989 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.2846 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 120.8157 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 113.4486 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.6889 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 179.7132 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -131.5611 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) 48.8411 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 116.4297 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) -63.1682 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.5324 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -179.7905 calculate D2E/DX2 analytically ! ! D9 D(13,1,6,5) 131.3315 calculate D2E/DX2 analytically ! ! D10 D(13,1,6,7) -48.9914 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,5) -116.1935 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,7) 63.4836 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.3308 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,11) -179.2403 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) 179.915 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,11) 0.3439 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.22 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -179.5583 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 179.7981 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,9) 0.0198 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.3728 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) -179.8627 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 179.4191 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -0.0709 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,10) 0.0564 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,10) -179.735 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.0295 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) -179.6954 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,1) 179.4369 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,7) -0.229 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 0.078427 0.111356 0.106626 2 6 0 0.084071 -0.024139 1.581658 3 6 0 1.224845 0.088816 2.306879 4 6 0 2.458381 0.353580 1.628030 5 6 0 2.525353 0.507694 0.206351 6 6 0 1.389171 0.392767 -0.523895 7 1 0 1.409108 0.499691 -1.604178 8 1 0 3.492491 0.704653 -0.243679 9 8 0 3.594235 0.465690 2.264829 10 1 0 3.510935 0.350755 3.232091 11 1 0 1.219503 -0.024497 3.387830 12 1 0 -0.865655 -0.225836 2.067816 13 1 0 -0.705297 0.791118 -0.242592 14 35 0 -0.506249 -1.680000 -0.593683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481253 0.000000 3 C 2.481108 1.356491 0.000000 4 C 2.835053 2.404614 1.432671 0.000000 5 C 2.480822 2.852047 2.505792 1.431575 0.000000 6 C 1.481486 2.512060 2.851783 2.403232 1.355499 7 H 2.201901 3.489938 3.936894 3.401396 2.126990 8 H 3.482895 3.934504 3.467970 2.167010 1.084747 9 O 4.140568 3.609419 2.399544 1.306999 2.319829 10 H 4.648437 3.822024 2.480088 1.918565 3.186080 11 H 3.476609 2.133416 1.086887 2.185099 3.479982 12 H 2.202557 1.085823 2.127521 3.402697 3.937264 13 H 1.094647 2.148402 3.273908 3.701287 3.273985 14 Br 2.010282 2.796867 3.812960 4.226168 3.823176 6 7 8 9 10 6 C 0.000000 7 H 1.085745 0.000000 8 H 2.144703 2.496689 0.000000 9 O 3.555925 4.443552 2.521918 0.000000 10 H 4.314056 5.275354 3.493789 0.977622 0.000000 11 H 3.937574 5.023034 4.345802 2.672221 2.327172 12 H 3.490541 4.380009 5.020185 4.517481 4.565362 13 H 2.150491 2.531709 4.198679 4.987889 5.481236 14 Br 2.809600 3.072580 4.668940 5.439582 5.907478 11 12 13 14 11 H 0.000000 12 H 2.476057 0.000000 13 H 4.189277 2.529406 0.000000 14 Br 4.644498 3.054071 2.503859 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 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 0.386036 -0.019209 0.912444 2 6 0 -0.345242 1.240240 0.642011 3 6 0 -1.603609 1.243147 0.135483 4 6 0 -2.246652 -0.007250 -0.139383 5 6 0 -1.604387 -1.262496 0.108122 6 6 0 -0.345768 -1.271633 0.611282 7 1 0 0.169066 -2.207751 0.804859 8 1 0 -2.147725 -2.171952 -0.125009 9 8 0 -3.453906 -0.075903 -0.635439 10 1 0 -3.859246 0.799289 -0.795072 11 1 0 -2.126469 2.173457 -0.070589 12 1 0 0.168381 2.171921 0.859206 13 1 0 0.834879 -0.029866 1.910781 14 35 0 1.975717 0.009581 -0.317726 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7358240 0.7352574 0.6802182 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.4919825101 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.87D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200964/Gau-4678.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(RB3LYP) = -2878.88904008 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 147 NOA= 42 NOB= 42 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.19701532D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 2 passes. Estimated number of processors is: 10 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.80D-15 2.22D-09 XBig12= 2.21D+02 1.13D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.80D-15 2.22D-09 XBig12= 2.76D+01 8.99D-01. 42 vectors produced by pass 2 Test12= 9.80D-15 2.22D-09 XBig12= 5.86D-01 1.09D-01. 42 vectors produced by pass 3 Test12= 9.80D-15 2.22D-09 XBig12= 2.64D-03 7.57D-03. 42 vectors produced by pass 4 Test12= 9.80D-15 2.22D-09 XBig12= 4.76D-06 2.74D-04. 32 vectors produced by pass 5 Test12= 9.80D-15 2.22D-09 XBig12= 4.26D-09 1.20D-05. 3 vectors produced by pass 6 Test12= 9.80D-15 2.22D-09 XBig12= 3.13D-12 2.99D-07. 1 vectors produced by pass 7 Test12= 9.80D-15 2.22D-09 XBig12= 2.74D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 246 with 45 vectors. Isotropic polarizability for W= 0.000000 80.98 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.07808 -62.03976 -56.56131 -56.55636 -56.55622 Alpha occ. eigenvalues -- -19.42315 -10.51004 -10.44459 -10.42931 -10.42321 Alpha occ. eigenvalues -- -10.40845 -10.39971 -8.75061 -6.70662 -6.69059 Alpha occ. eigenvalues -- -6.69018 -2.82170 -2.81741 -2.81707 -2.80431 Alpha occ. eigenvalues -- -2.80431 -1.31172 -1.07374 -0.98383 -0.97394 Alpha occ. eigenvalues -- -0.90343 -0.84785 -0.82082 -0.76827 -0.70999 Alpha occ. eigenvalues -- -0.69144 -0.64724 -0.64244 -0.64055 -0.61599 Alpha occ. eigenvalues -- -0.60036 -0.56727 -0.54684 -0.49331 -0.48357 Alpha occ. eigenvalues -- -0.44237 -0.43933 Alpha virt. eigenvalues -- -0.30444 -0.20419 -0.17790 -0.12017 -0.09423 Alpha virt. eigenvalues -- -0.06851 -0.03542 -0.02494 -0.00489 0.00345 Alpha virt. eigenvalues -- 0.01264 0.06115 0.08448 0.09893 0.14713 Alpha virt. eigenvalues -- 0.15125 0.23271 0.24806 0.27344 0.28015 Alpha virt. eigenvalues -- 0.29930 0.31389 0.31840 0.32456 0.33761 Alpha virt. eigenvalues -- 0.34522 0.36019 0.37068 0.39337 0.39946 Alpha virt. eigenvalues -- 0.40503 0.41716 0.43780 0.44979 0.45456 Alpha virt. eigenvalues -- 0.53238 0.55209 0.57941 0.61194 0.64794 Alpha virt. eigenvalues -- 0.65696 0.66479 0.67619 0.68796 0.72620 Alpha virt. eigenvalues -- 0.73510 0.74740 0.75770 0.77740 0.81479 Alpha virt. eigenvalues -- 0.87993 0.90889 0.94590 0.95757 1.00448 Alpha virt. eigenvalues -- 1.04719 1.10654 1.14764 1.19381 1.23325 Alpha virt. eigenvalues -- 1.25789 1.27942 1.28351 1.40019 1.43780 Alpha virt. eigenvalues -- 1.50457 1.50986 1.51696 1.60728 1.66029 Alpha virt. eigenvalues -- 1.68567 1.68705 1.74315 1.75660 1.80017 Alpha virt. eigenvalues -- 1.85429 1.86467 1.90001 1.92045 2.01540 Alpha virt. eigenvalues -- 2.03806 2.07351 2.12125 2.17058 2.23474 Alpha virt. eigenvalues -- 2.28894 2.35780 2.38704 2.38842 2.43995 Alpha virt. eigenvalues -- 2.47411 2.52007 2.63016 2.70027 2.87509 Alpha virt. eigenvalues -- 3.09190 3.70656 3.88832 3.92252 4.05419 Alpha virt. eigenvalues -- 4.11582 4.20949 4.49509 8.46070 72.96996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155162 0.345680 -0.032000 -0.042119 -0.024519 0.338653 2 C 0.345680 4.931877 0.548757 0.007303 -0.021130 -0.031122 3 C -0.032000 0.548757 4.996556 0.434507 -0.074834 -0.021879 4 C -0.042119 0.007303 0.434507 4.479900 0.459908 0.002537 5 C -0.024519 -0.021130 -0.074834 0.459908 4.908257 0.565889 6 C 0.338653 -0.031122 -0.021879 0.002537 0.565889 4.937766 7 H -0.039676 0.003830 0.000144 0.003695 -0.025713 0.365919 8 H 0.004406 -0.000433 0.004992 -0.033485 0.362061 -0.033072 9 O 0.000132 0.004249 -0.051895 0.344123 -0.052987 0.002929 10 H 0.000014 0.000501 -0.002882 -0.025576 0.005883 -0.000247 11 H 0.004471 -0.026876 0.360013 -0.040862 0.004075 -0.000310 12 H -0.038384 0.362109 -0.022783 0.002941 0.000150 0.003793 13 H 0.360879 -0.034563 0.002546 0.000069 0.002176 -0.034101 14 Br 0.244728 -0.041467 0.002416 -0.001865 0.002303 -0.043479 7 8 9 10 11 12 1 C -0.039676 0.004406 0.000132 0.000014 0.004471 -0.038384 2 C 0.003830 -0.000433 0.004249 0.000501 -0.026876 0.362109 3 C 0.000144 0.004992 -0.051895 -0.002882 0.360013 -0.022783 4 C 0.003695 -0.033485 0.344123 -0.025576 -0.040862 0.002941 5 C -0.025713 0.362061 -0.052987 0.005883 0.004075 0.000150 6 C 0.365919 -0.033072 0.002929 -0.000247 -0.000310 0.003793 7 H 0.455413 -0.004479 -0.000048 0.000004 0.000007 -0.000081 8 H -0.004479 0.467175 -0.001744 -0.000195 -0.000066 0.000008 9 O -0.000048 -0.001744 8.027535 0.245357 -0.003839 -0.000049 10 H 0.000004 -0.000195 0.245357 0.302716 0.005191 -0.000013 11 H 0.000007 -0.000066 -0.003839 0.005191 0.488466 -0.004507 12 H -0.000081 0.000008 -0.000049 -0.000013 -0.004507 0.454933 13 H -0.002612 -0.000093 0.000003 -0.000001 -0.000102 -0.002653 14 Br -0.000242 -0.000126 0.000006 -0.000002 -0.000151 -0.000261 13 14 1 C 0.360879 0.244728 2 C -0.034563 -0.041467 3 C 0.002546 0.002416 4 C 0.000069 -0.001865 5 C 0.002176 0.002303 6 C -0.034101 -0.043479 7 H -0.002612 -0.000242 8 H -0.000093 -0.000126 9 O 0.000003 0.000006 10 H -0.000001 -0.000002 11 H -0.000102 -0.000151 12 H -0.002653 -0.000261 13 H 0.464241 -0.032928 14 Br -0.032928 34.816193 Mulliken charges: 1 1 C -0.277427 2 C -0.048714 3 C -0.143657 4 C 0.408924 5 C -0.111517 6 C -0.053277 7 H 0.243837 8 H 0.235053 9 O -0.513773 10 H 0.469249 11 H 0.214491 12 H 0.244797 13 H 0.277139 14 Br 0.054875 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000287 2 C 0.196083 3 C 0.070834 4 C 0.408924 5 C 0.123536 6 C 0.190560 9 O -0.044523 14 Br 0.054875 APT charges: 1 1 C 0.020458 2 C 0.248182 3 C -0.356544 4 C 1.119292 5 C -0.347075 6 C 0.229382 7 H 0.098570 8 H 0.116790 9 O -0.769646 10 H 0.398288 11 H 0.086583 12 H 0.097207 13 H 0.107214 14 Br -0.048701 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.127672 2 C 0.345389 3 C -0.269961 4 C 1.119292 5 C -0.230285 6 C 0.327953 9 O -0.371358 14 Br -0.048701 Electronic spatial extent (au): = 1524.1870 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0309 Y= 1.4812 Z= 1.4872 Tot= 6.3858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1889 YY= -43.5422 ZZ= -52.7435 XY= -6.4569 XZ= 4.2269 YZ= -1.3456 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3026 YY= -1.0506 ZZ= -10.2520 XY= -6.4569 XZ= 4.2269 YZ= -1.3456 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8205 YYY= 0.7451 ZZZ= -8.2581 XYY= -1.6215 XXY= 26.6838 XXZ= -24.3440 XZZ= 18.2912 YZZ= 1.5371 YYZ= -0.2593 XYZ= 5.5405 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -905.3930 YYYY= -250.5968 ZZZZ= -137.4911 XXXY= -107.8529 XXXZ= 34.6762 YYYX= -4.3574 YYYZ= -0.7107 ZZZX= 0.9021 ZZZY= -1.7868 XXYY= -211.1764 XXZZ= -212.0612 YYZZ= -75.3111 XXYZ= -22.9000 YYXZ= 7.2893 ZZXY= -5.3802 N-N= 5.464919825101D+02 E-N=-7.924750313777D+03 KE= 2.860268951057D+03 Exact polarizability: 122.467 -2.026 72.771 9.375 -0.364 47.711 Approx polarizability: 223.968 -1.726 114.362 21.348 -0.170 82.541 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 5 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: 5 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -13.0718 -3.4209 -0.0123 -0.0073 -0.0065 16.7983 Low frequencies --- 63.8672 168.5650 187.3314 Diagonal vibrational polarizability: 46.0987754 3.7466488 14.4145772 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 -- 63.8184 168.5638 187.3310 Red. masses -- 8.4122 4.7668 6.2092 Frc consts -- 0.0202 0.0798 0.1284 IR Inten -- 4.1982 3.1213 3.5756 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.22 0.00 0.22 -0.01 -0.01 -0.02 -0.13 2 6 0.06 0.00 0.24 -0.12 0.17 0.07 -0.08 -0.02 0.03 3 6 0.11 0.00 0.10 -0.18 0.06 0.20 -0.17 -0.01 0.25 4 6 0.17 0.00 -0.04 -0.01 0.00 0.01 -0.14 0.00 0.10 5 6 0.11 0.00 0.10 0.15 0.06 -0.16 -0.20 -0.01 0.28 6 6 0.05 -0.01 0.24 0.11 0.17 -0.06 -0.10 -0.01 0.04 7 1 0.02 -0.01 0.32 0.20 0.22 -0.09 -0.10 -0.02 0.00 8 1 0.12 0.00 0.06 0.29 0.02 -0.31 -0.25 -0.01 0.41 9 8 0.28 0.01 -0.30 0.01 -0.10 -0.03 0.02 0.01 -0.27 10 1 0.32 0.01 -0.39 -0.12 -0.14 0.11 0.09 0.01 -0.42 11 1 0.13 0.00 0.06 -0.32 0.01 0.36 -0.21 -0.01 0.37 12 1 0.03 -0.01 0.32 -0.21 0.21 0.09 -0.07 -0.02 -0.01 13 1 0.21 0.00 0.14 0.00 0.25 0.00 0.01 -0.02 -0.13 14 35 -0.15 0.00 -0.08 0.01 -0.09 0.00 0.11 0.01 -0.04 4 5 6 A A A Frequencies -- 346.0568 388.1587 430.0999 Red. masses -- 4.9730 2.8363 3.7122 Frc consts -- 0.3509 0.2518 0.4046 IR Inten -- 2.9081 4.7147 11.8206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.20 0.00 0.02 0.01 0.00 -0.11 0.00 2 6 -0.13 -0.03 0.22 -0.07 0.03 0.20 0.08 -0.05 -0.04 3 6 -0.01 -0.03 -0.11 0.06 0.06 -0.16 0.01 0.19 0.06 4 6 -0.04 0.00 -0.17 0.00 0.04 0.00 0.00 0.19 0.00 5 6 0.00 0.03 -0.13 -0.06 0.05 0.15 -0.01 0.18 -0.06 6 6 -0.13 0.02 0.24 0.07 0.04 -0.19 -0.08 -0.05 0.04 7 1 -0.29 -0.01 0.51 0.18 0.04 -0.49 -0.25 -0.13 0.10 8 1 0.03 0.00 -0.10 -0.10 0.06 0.22 -0.15 0.28 -0.12 9 8 -0.14 0.00 0.04 -0.01 -0.09 0.02 0.02 -0.27 0.00 10 1 -0.18 0.00 0.14 0.00 -0.14 -0.29 -0.38 -0.47 -0.06 11 1 0.02 -0.01 -0.10 0.10 0.06 -0.23 0.13 0.27 0.12 12 1 -0.27 -0.01 0.45 -0.20 0.03 0.51 0.26 -0.13 -0.10 13 1 0.14 0.00 0.10 0.01 -0.15 0.00 0.00 -0.09 0.00 14 35 0.09 0.00 -0.06 0.00 -0.02 0.00 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 516.3480 569.9489 598.1372 Red. masses -- 4.0205 3.5747 6.6017 Frc consts -- 0.6316 0.6842 1.3916 IR Inten -- 12.2316 2.8923 3.2883 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.25 0.25 0.00 -0.20 -0.01 0.13 0.00 2 6 0.10 -0.11 -0.04 0.06 -0.08 0.03 0.27 0.23 0.09 3 6 0.04 -0.11 0.02 0.04 -0.07 0.04 0.25 -0.14 0.11 4 6 -0.22 0.00 0.10 -0.01 0.00 -0.23 0.01 -0.12 0.01 5 6 0.03 0.11 0.01 0.03 0.07 0.04 -0.25 -0.15 -0.11 6 6 0.09 0.11 -0.04 0.05 0.08 0.02 -0.27 0.22 -0.09 7 1 0.10 0.05 -0.39 -0.13 0.04 0.31 -0.20 0.28 0.02 8 1 0.29 0.02 -0.22 -0.03 0.00 0.48 -0.19 -0.21 -0.05 9 8 -0.18 0.00 -0.12 -0.13 0.00 -0.01 0.01 -0.13 -0.01 10 1 -0.14 0.00 -0.19 -0.18 0.00 0.11 -0.11 -0.17 0.08 11 1 0.29 -0.02 -0.22 -0.02 -0.02 0.47 0.17 -0.21 0.01 12 1 0.12 -0.03 -0.40 -0.13 -0.04 0.31 0.22 0.29 -0.03 13 1 0.14 0.00 0.25 0.18 -0.01 -0.16 -0.01 -0.22 0.00 14 35 0.00 0.00 -0.01 -0.03 0.00 0.03 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 634.5463 752.6709 811.3691 Red. masses -- 1.1422 3.6769 1.2782 Frc consts -- 0.2710 1.2273 0.4958 IR Inten -- 117.4191 3.9803 13.9769 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.15 0.00 -0.26 0.00 0.01 0.00 2 6 0.02 0.00 -0.02 -0.06 0.01 0.14 0.04 -0.02 -0.07 3 6 0.01 0.00 0.01 0.04 0.01 -0.10 0.04 -0.01 -0.08 4 6 0.00 0.00 -0.01 -0.11 0.00 0.26 -0.01 0.01 0.03 5 6 0.01 0.00 -0.03 0.04 -0.01 -0.11 -0.03 0.00 0.05 6 6 -0.02 0.00 0.03 -0.06 -0.01 0.13 -0.04 -0.01 0.06 7 1 0.00 0.00 -0.02 -0.06 -0.02 0.09 0.13 -0.01 -0.37 8 1 0.05 0.00 -0.15 0.16 0.00 -0.42 0.14 0.01 -0.43 9 8 -0.03 0.00 0.07 0.02 0.00 -0.05 0.01 0.00 -0.02 10 1 0.35 0.00 -0.88 0.02 0.00 -0.06 -0.10 -0.01 0.23 11 1 -0.07 0.00 0.21 0.19 0.01 -0.50 -0.18 0.00 0.53 12 1 -0.02 0.00 0.07 -0.04 0.02 0.04 -0.16 -0.02 0.42 13 1 0.00 0.04 -0.01 0.35 -0.01 -0.36 0.00 0.18 0.00 14 35 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 818.9434 867.8500 910.9101 Red. masses -- 6.0108 1.8616 3.1992 Frc consts -- 2.3752 0.8261 1.5640 IR Inten -- 1.1242 68.3692 17.2603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.03 -0.09 0.00 0.02 0.31 0.00 0.15 2 6 0.15 0.28 0.06 0.03 -0.03 -0.03 -0.04 0.14 -0.04 3 6 0.08 0.22 0.04 0.06 -0.01 -0.09 -0.08 0.05 -0.08 4 6 -0.09 0.00 -0.05 -0.07 0.00 0.17 -0.01 0.00 0.05 5 6 0.08 -0.22 0.04 0.07 0.01 -0.09 -0.08 -0.05 -0.08 6 6 0.16 -0.29 0.07 0.05 0.03 -0.06 -0.04 -0.14 -0.06 7 1 0.40 -0.17 0.09 -0.11 0.06 0.48 -0.31 -0.29 0.00 8 1 0.09 -0.23 -0.01 -0.14 -0.03 0.55 -0.38 0.04 0.20 9 8 -0.26 0.00 -0.10 0.00 0.00 -0.04 0.04 0.00 0.00 10 1 -0.26 0.01 -0.08 0.01 0.01 -0.04 0.02 -0.01 0.00 11 1 0.06 0.22 0.05 -0.11 0.01 0.44 -0.37 -0.04 0.20 12 1 0.37 0.16 0.15 -0.04 -0.07 0.30 -0.29 0.30 -0.08 13 1 0.02 0.02 -0.07 -0.20 -0.05 0.07 0.15 -0.02 0.23 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 989.1120 1005.3917 1024.2337 Red. masses -- 3.6500 1.3044 1.1995 Frc consts -- 2.1039 0.7769 0.7414 IR Inten -- 9.4124 0.5494 0.3211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.04 -0.01 -0.04 0.00 0.04 -0.01 0.00 2 6 0.04 0.18 0.02 -0.04 0.02 0.09 0.02 0.02 -0.04 3 6 0.05 -0.27 0.01 0.02 0.01 -0.09 -0.02 0.00 0.03 4 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 5 6 0.05 0.28 0.02 -0.01 0.01 0.07 -0.02 0.00 0.07 6 6 0.04 -0.18 0.01 0.02 0.03 -0.04 0.03 0.00 -0.07 7 1 -0.16 -0.31 -0.05 -0.11 0.02 0.27 -0.24 -0.02 0.54 8 1 -0.20 0.46 -0.07 0.21 -0.02 -0.32 0.21 0.00 -0.47 9 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.02 0.01 0.02 0.02 0.03 0.01 0.01 0.00 11 1 -0.20 -0.44 -0.07 -0.25 -0.01 0.46 0.07 -0.01 -0.24 12 1 -0.16 0.31 -0.05 0.24 0.02 -0.57 -0.15 0.02 0.35 13 1 0.03 0.00 -0.11 0.10 -0.26 -0.06 -0.36 -0.07 0.18 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1067.1492 1090.4739 1174.0411 Red. masses -- 1.8797 1.1931 1.2342 Frc consts -- 1.2612 0.8359 1.0023 IR Inten -- 9.2992 7.9861 74.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.00 -0.05 0.00 0.05 0.00 0.03 0.00 2 6 -0.04 -0.11 0.06 0.02 -0.01 -0.06 0.01 0.00 0.03 3 6 0.07 -0.05 0.01 -0.02 0.01 0.01 0.00 0.05 0.00 4 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 5 6 -0.07 -0.05 0.00 -0.02 -0.01 0.02 0.00 0.05 0.00 6 6 0.04 -0.10 -0.06 0.02 0.01 -0.06 -0.02 -0.01 -0.03 7 1 0.07 -0.02 0.28 -0.08 0.01 0.22 -0.42 -0.24 -0.12 8 1 -0.33 0.15 -0.21 0.00 0.00 -0.07 0.12 -0.03 0.06 9 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.04 -0.01 10 1 -0.16 -0.09 -0.08 0.00 0.00 0.00 0.48 0.24 0.20 11 1 0.30 0.11 0.17 0.00 0.01 -0.06 -0.02 0.05 -0.02 12 1 -0.05 -0.04 -0.26 -0.09 -0.01 0.21 0.35 -0.20 0.09 13 1 -0.02 0.65 0.01 0.85 0.01 -0.38 0.01 0.46 0.00 14 35 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1204.9379 1220.4920 1363.7125 Red. masses -- 1.1305 1.1096 1.3791 Frc consts -- 0.9671 0.9739 1.5111 IR Inten -- 119.8055 39.2494 29.7915 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.03 0.00 -0.01 0.00 0.15 0.00 2 6 -0.01 -0.01 -0.02 -0.03 0.02 -0.02 -0.02 -0.01 -0.03 3 6 0.00 0.03 0.00 0.04 0.00 0.02 -0.03 -0.02 -0.01 4 6 0.01 -0.05 0.00 -0.02 0.01 -0.01 0.00 -0.05 0.00 5 6 -0.02 0.02 -0.01 0.03 0.00 0.01 0.04 -0.02 0.01 6 6 0.02 0.00 0.03 -0.03 -0.02 -0.01 0.02 -0.01 0.03 7 1 0.29 0.16 0.08 -0.28 -0.19 -0.12 -0.37 -0.27 -0.18 8 1 -0.38 0.27 -0.15 0.36 -0.23 0.14 -0.20 0.14 -0.09 9 8 -0.04 -0.04 -0.02 0.02 -0.01 0.01 0.01 0.03 0.01 10 1 0.51 0.25 0.21 0.05 0.01 0.02 -0.22 -0.11 -0.09 11 1 0.26 0.20 0.11 0.47 0.27 0.19 0.19 0.13 0.09 12 1 -0.18 0.09 -0.04 -0.45 0.28 -0.17 0.33 -0.25 0.16 13 1 0.00 -0.32 0.00 0.01 -0.08 -0.03 0.00 -0.57 -0.01 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1407.1661 1415.2262 1518.6983 Red. masses -- 1.9272 2.0108 4.6504 Frc consts -- 2.2484 2.3729 6.3196 IR Inten -- 8.0573 67.5410 197.7982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.01 -0.01 0.17 0.00 0.02 -0.03 0.00 2 6 -0.01 -0.02 0.00 0.05 -0.14 0.01 0.02 0.08 0.02 3 6 0.06 0.05 0.02 0.05 0.06 0.02 -0.16 -0.23 -0.07 4 6 0.14 -0.04 0.05 0.08 0.09 0.03 0.10 0.39 0.05 5 6 0.08 -0.08 0.03 0.00 0.00 0.00 0.12 -0.19 0.05 6 6 0.04 0.12 0.01 -0.04 -0.07 -0.01 -0.06 0.06 -0.03 7 1 -0.48 -0.19 -0.19 -0.04 -0.07 -0.03 -0.21 -0.02 -0.07 8 1 -0.45 0.28 -0.18 0.25 -0.17 0.09 -0.06 -0.07 -0.03 9 8 -0.09 0.02 -0.04 -0.07 -0.03 -0.03 -0.08 -0.07 -0.03 10 1 -0.21 -0.05 -0.09 0.22 0.13 0.09 0.48 0.25 0.20 11 1 -0.13 -0.08 -0.06 -0.55 -0.33 -0.22 0.32 0.07 0.13 12 1 -0.35 0.19 -0.15 -0.31 0.08 -0.12 0.35 -0.11 0.13 13 1 -0.02 0.21 -0.02 -0.01 -0.40 -0.01 0.01 0.04 0.01 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1541.2903 1600.6964 1689.7780 Red. masses -- 3.6892 5.1688 5.8468 Frc consts -- 5.1636 7.8030 9.8362 IR Inten -- 178.7828 16.2465 279.5283 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.03 0.01 0.05 0.00 0.07 0.00 0.04 2 6 -0.17 0.06 -0.07 0.26 -0.07 0.11 -0.27 0.05 -0.11 3 6 0.04 -0.04 0.02 -0.24 0.03 -0.10 0.30 0.04 0.12 4 6 0.33 -0.08 0.13 0.05 -0.16 0.02 -0.17 0.03 -0.07 5 6 -0.06 0.11 -0.02 0.25 0.04 0.10 0.31 -0.07 0.12 6 6 -0.09 -0.06 -0.03 -0.30 -0.08 -0.13 -0.28 -0.04 -0.12 7 1 0.31 0.19 0.13 0.23 0.31 0.12 0.17 0.28 0.08 8 1 0.38 -0.17 0.16 -0.05 0.29 -0.01 -0.20 0.31 -0.07 9 8 -0.15 0.02 -0.06 -0.01 0.05 0.00 0.02 -0.01 0.01 10 1 -0.32 -0.08 -0.13 -0.29 -0.11 -0.12 0.09 0.05 0.04 11 1 0.33 0.12 0.14 0.14 0.31 0.05 -0.21 -0.31 -0.08 12 1 0.26 -0.24 0.12 -0.18 0.26 -0.09 0.19 -0.29 0.08 13 1 0.07 -0.02 0.03 0.01 0.20 0.01 0.12 0.00 0.01 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3108.7537 3207.3979 3231.3290 Red. masses -- 1.0845 1.0918 1.0899 Frc consts -- 6.1752 6.6175 6.7049 IR Inten -- 19.1114 0.7484 3.2893 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 0.07 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.01 7 1 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.41 0.74 -0.15 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 -0.43 -0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.46 -0.83 0.18 -0.01 0.01 0.00 12 1 0.01 0.02 0.00 0.10 0.19 0.04 0.03 0.06 0.01 13 1 -0.43 0.01 -0.90 0.00 0.00 0.00 -0.01 0.00 -0.02 14 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 -- 3235.0316 3244.3520 3665.6263 Red. masses -- 1.0956 1.0982 1.0667 Frc consts -- 6.7556 6.8108 8.4445 IR Inten -- 7.1003 8.8610 239.1191 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 0.04 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.04 -0.06 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 7 1 -0.01 0.02 0.00 -0.24 0.43 -0.09 0.00 0.00 0.00 8 1 -0.04 -0.07 -0.02 0.43 0.72 0.18 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.89 0.17 11 1 0.11 -0.19 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 12 1 -0.46 -0.83 -0.19 -0.03 -0.05 -0.01 0.00 0.00 0.00 13 1 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 14 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Molecular mass: 172.96020 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 483.090531 2454.570735 2653.179755 X 0.999842 -0.005831 0.016778 Y 0.005980 0.999943 -0.008798 Z -0.016725 0.008897 0.999821 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17929 0.03529 0.03265 Rotational constants (GHZ): 3.73582 0.73526 0.68022 Zero-point vibrational energy 281539.0 (Joules/Mol) 67.28943 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.82 242.53 269.53 497.90 558.47 (Kelvin) 618.82 742.91 820.03 860.58 912.97 1082.92 1167.38 1178.28 1248.64 1310.59 1423.11 1446.53 1473.64 1535.39 1568.95 1689.18 1733.63 1756.01 1962.08 2024.60 2036.19 2185.07 2217.57 2303.04 2431.21 4472.80 4614.72 4649.16 4654.48 4667.89 5274.01 Zero-point correction= 0.107233 (Hartree/Particle) Thermal correction to Energy= 0.114328 Thermal correction to Enthalpy= 0.115272 Thermal correction to Gibbs Free Energy= 0.074173 Sum of electronic and zero-point Energies= -2878.781808 Sum of electronic and thermal Energies= -2878.774712 Sum of electronic and thermal Enthalpies= -2878.773768 Sum of electronic and thermal Free Energies= -2878.814867 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.742 26.350 86.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.351 Rotational 0.889 2.981 29.532 Vibrational 69.965 20.388 15.616 Vibration 1 0.597 1.972 4.335 Vibration 2 0.625 1.881 2.451 Vibration 3 0.632 1.857 2.254 Vibration 4 0.724 1.583 1.184 Vibration 5 0.756 1.495 1.007 Vibration 6 0.791 1.405 0.858 Vibration 7 0.871 1.214 0.618 Vibration 8 0.926 1.096 0.504 Vibration 9 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.763191D-34 -34.117367 -78.558141 Total V=0 0.160720D+16 15.206070 35.013270 Vib (Bot) 0.134439D-47 -47.871473 -110.228141 Vib (Bot) 1 0.323430D+01 0.509781 1.173814 Vib (Bot) 2 0.119611D+01 0.077769 0.179071 Vib (Bot) 3 0.106941D+01 0.029144 0.067106 Vib (Bot) 4 0.534507D+00 -0.272046 -0.626410 Vib (Bot) 5 0.463128D+00 -0.334298 -0.769751 Vib (Bot) 6 0.405081D+00 -0.392458 -0.903669 Vib (Bot) 7 0.313652D+00 -0.503552 -1.159470 Vib (Bot) 8 0.270047D+00 -0.568560 -1.309158 Vib (Bot) 9 0.250120D+00 -0.601852 -1.385816 Vib (V=0) 0.283116D+02 1.451964 3.343270 Vib (V=0) 1 0.377272D+01 0.576655 1.327797 Vib (V=0) 2 0.179641D+01 0.254404 0.585788 Vib (V=0) 3 0.168052D+01 0.225445 0.519105 Vib (V=0) 4 0.123191D+01 0.090580 0.208569 Vib (V=0) 5 0.118153D+01 0.072446 0.166813 Vib (V=0) 6 0.114350D+01 0.058236 0.134092 Vib (V=0) 7 0.109024D+01 0.037520 0.086394 Vib (V=0) 8 0.106827D+01 0.028679 0.066036 Vib (V=0) 9 0.105907D+01 0.024925 0.057392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.894076D+08 7.951374 18.308716 Rotational 0.634939D+06 5.802732 13.361284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022655 -0.000010807 -0.000004106 2 6 0.000014147 -0.000017042 0.000004276 3 6 -0.000011754 -0.000002366 -0.000009622 4 6 -0.000002392 0.000010788 0.000019784 5 6 -0.000000617 0.000005939 -0.000016063 6 6 0.000014399 -0.000011454 0.000000831 7 1 -0.000003538 -0.000004942 0.000000302 8 1 -0.000004697 0.000007704 -0.000005560 9 8 0.000002990 0.000002782 -0.000003609 10 1 -0.000002518 0.000012961 -0.000005934 11 1 0.000002757 0.000008875 0.000000240 12 1 0.000000800 -0.000000671 0.000000729 13 1 -0.000000150 -0.000001477 -0.000001408 14 35 0.000013228 -0.000000291 0.000020140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022655 RMS 0.000009258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015826 RMS 0.000004900 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 --- 0.00475 0.01077 0.01332 0.01861 0.01978 Eigenvalues --- 0.02068 0.02077 0.02368 0.03238 0.03740 Eigenvalues --- 0.04802 0.09123 0.09761 0.11237 0.11656 Eigenvalues --- 0.12023 0.12713 0.15070 0.16571 0.17492 Eigenvalues --- 0.19788 0.21275 0.23774 0.29648 0.30082 Eigenvalues --- 0.34471 0.36249 0.36770 0.36801 0.36968 Eigenvalues --- 0.37346 0.37630 0.48405 0.49135 0.57435 Eigenvalues --- 0.58906 Angle between quadratic step and forces= 58.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019094 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79916 -0.00001 0.00000 0.00000 0.00000 2.79916 R2 2.79960 0.00001 0.00000 0.00004 0.00004 2.79964 R3 2.06858 0.00000 0.00000 0.00000 0.00000 2.06859 R4 3.79888 -0.00002 0.00000 -0.00010 -0.00010 3.79878 R5 2.56340 -0.00001 0.00000 -0.00002 -0.00002 2.56338 R6 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 R7 2.70736 0.00000 0.00000 -0.00001 -0.00001 2.70735 R8 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R9 2.70528 0.00001 0.00000 0.00004 0.00004 2.70533 R10 2.46987 0.00000 0.00000 -0.00001 -0.00001 2.46986 R11 2.56152 -0.00001 0.00000 -0.00002 -0.00002 2.56150 R12 2.04988 0.00000 0.00000 0.00000 0.00000 2.04987 R13 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R14 1.84744 0.00000 0.00000 -0.00001 -0.00001 1.84743 A1 2.02396 0.00000 0.00000 -0.00003 -0.00003 2.02394 A2 1.95758 0.00000 0.00000 0.00007 0.00007 1.95765 A3 1.84055 -0.00001 0.00000 -0.00019 -0.00019 1.84036 A4 1.96028 0.00000 0.00000 -0.00002 -0.00002 1.96026 A5 1.85285 0.00000 0.00000 0.00001 0.00001 1.85286 A6 1.80698 0.00001 0.00000 0.00018 0.00018 1.80715 A7 2.12701 0.00000 0.00000 0.00002 0.00002 2.12702 A8 2.04824 0.00000 0.00000 -0.00002 -0.00002 2.04822 A9 2.10792 0.00000 0.00000 0.00001 0.00001 2.10792 A10 2.07847 0.00000 0.00000 0.00001 0.00001 2.07848 A11 2.11635 0.00000 0.00000 0.00001 0.00001 2.11636 A12 2.08834 0.00000 0.00000 -0.00002 -0.00002 2.08832 A13 2.13026 0.00000 0.00000 -0.00001 -0.00001 2.13025 A14 2.13323 0.00000 0.00000 0.00001 0.00001 2.13324 A15 2.01968 0.00000 0.00000 -0.00001 -0.00001 2.01968 A16 2.07906 0.00000 0.00000 -0.00002 -0.00002 2.07905 A17 2.06378 0.00001 0.00000 0.00003 0.00003 2.06382 A18 2.14030 0.00000 0.00000 -0.00002 -0.00002 2.14028 A19 2.12754 0.00000 0.00000 0.00002 0.00002 2.12756 A20 2.04700 0.00000 0.00000 -0.00002 -0.00002 2.04698 A21 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A22 1.98005 -0.00001 0.00000 -0.00003 -0.00003 1.98002 D1 -0.01202 0.00000 0.00000 -0.00010 -0.00010 -0.01213 D2 3.13659 0.00000 0.00000 -0.00013 -0.00013 3.13646 D3 -2.29617 0.00000 0.00000 -0.00011 -0.00011 -2.29628 D4 0.85244 0.00000 0.00000 -0.00013 -0.00013 0.85230 D5 2.03208 0.00000 0.00000 -0.00024 -0.00024 2.03184 D6 -1.10249 0.00000 0.00000 -0.00027 -0.00027 -1.10276 D7 0.00929 0.00000 0.00000 -0.00002 -0.00002 0.00927 D8 -3.13794 0.00000 0.00000 0.00007 0.00007 -3.13787 D9 2.29217 0.00000 0.00000 0.00003 0.00003 2.29220 D10 -0.85506 0.00000 0.00000 0.00012 0.00012 -0.85495 D11 -2.02796 0.00001 0.00000 0.00023 0.00023 -2.02773 D12 1.10800 0.00001 0.00000 0.00032 0.00032 1.10832 D13 0.00577 0.00000 0.00000 0.00006 0.00006 0.00583 D14 -3.12833 0.00000 0.00000 0.00001 0.00001 -3.12832 D15 3.14011 0.00000 0.00000 0.00008 0.00008 3.14019 D16 0.00600 0.00000 0.00000 0.00004 0.00004 0.00604 D17 0.00384 0.00000 0.00000 0.00012 0.00012 0.00396 D18 -3.13388 0.00000 0.00000 0.00019 0.00019 -3.13369 D19 3.13807 0.00000 0.00000 0.00016 0.00016 3.13823 D20 0.00035 0.00000 0.00000 0.00024 0.00024 0.00058 D21 -0.00651 0.00000 0.00000 -0.00024 -0.00024 -0.00674 D22 -3.13920 0.00000 0.00000 -0.00016 -0.00016 -3.13936 D23 3.13145 0.00000 0.00000 -0.00031 -0.00031 3.13114 D24 -0.00124 0.00000 0.00000 -0.00024 -0.00024 -0.00147 D25 0.00098 0.00000 0.00000 -0.00007 -0.00007 0.00091 D26 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D27 -0.00052 0.00000 0.00000 0.00018 0.00018 -0.00033 D28 -3.13628 0.00000 0.00000 0.00009 0.00009 -3.13618 D29 3.13177 0.00000 0.00000 0.00011 0.00011 3.13187 D30 -0.00400 0.00000 0.00000 0.00002 0.00002 -0.00398 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-9.846154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4813 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4815 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0103 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3565 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0858 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4327 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4316 -DE/DX = 0.0 ! ! R10 R(4,9) 1.307 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3555 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0847 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R14 R(9,10) 0.9776 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9646 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.1613 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.456 -DE/DX = 0.0 ! ! A4 A(6,1,13) 112.3158 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.1603 -DE/DX = 0.0 ! ! A6 A(13,1,14) 103.5323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8686 -DE/DX = 0.0 ! ! A8 A(1,2,12) 117.3555 -DE/DX = 0.0 ! ! A9 A(3,2,12) 120.7746 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.0875 -DE/DX = 0.0 ! ! A11 A(2,3,11) 121.2582 -DE/DX = 0.0 ! ! A12 A(4,3,11) 119.6529 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.055 -DE/DX = 0.0 ! ! A14 A(3,4,9) 122.2252 -DE/DX = 0.0 ! ! A15 A(5,4,9) 115.7194 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1216 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.2461 -DE/DX = 0.0 ! ! A18 A(6,5,8) 122.6302 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.8989 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.2846 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.8157 -DE/DX = 0.0 ! ! A22 A(4,9,10) 113.4486 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.6889 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 179.7132 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -131.5611 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 48.8411 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 116.4297 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -63.1682 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.5324 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -179.7905 -DE/DX = 0.0 ! ! D9 D(13,1,6,5) 131.3315 -DE/DX = 0.0 ! ! D10 D(13,1,6,7) -48.9914 -DE/DX = 0.0 ! ! D11 D(14,1,6,5) -116.1935 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) 63.4836 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.3308 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -179.2403 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 179.915 -DE/DX = 0.0 ! ! D16 D(12,2,3,11) 0.3439 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.22 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.5583 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 179.7981 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) 0.0198 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3728 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.8627 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.4191 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.0709 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 0.0564 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) -179.735 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.0295 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -179.6954 -DE/DX = 0.0 ! ! D29 D(8,5,6,1) 179.4369 -DE/DX = 0.0 ! ! D30 D(8,5,6,7) -0.229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H6Br1O1(1+)\BESSELMAN\24-J an-2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C6H6OBr(+1) para bromination of phenol arenium\\1,1\C,0.078 4265072,0.1113555167,0.1066257462\C,0.0840714019,-0.0241387403,1.58165 78195\C,1.2248452125,0.0888164153,2.3068787297\C,2.4583812149,0.353580 2348,1.6280298499\C,2.5253531196,0.5076937,0.2063513104\C,1.3891712047 ,0.3927674786,-0.5238945859\H,1.4091076231,0.4996914644,-1.604178059\H ,3.4924914374,0.7046528259,-0.2436791426\O,3.594235072,0.4656904115,2. 2648292814\H,3.5109351436,0.3507554965,3.232091178\H,1.2195032236,-0.0 244965125,3.387829953\H,-0.8656546674,-0.2258356306,2.0678164033\H,-0. 7052966273,0.7911183301,-0.2425917965\Br,-0.5062493112,-1.6800001078,- 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File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 08:59:02 2018.