Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200966/Gau-8635.inp" -scrdir="/scratch/webmo-13362/200966/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8636. 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) ortho 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 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 O 2 B10 1 A9 6 D8 0 H 11 B11 2 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 Br 1 B13 2 A12 3 D11 0 Variables: B1 1.46715 B2 1.38266 B3 1.41927 B4 1.40977 B5 1.4726 B6 1.08515 B7 1.08477 B8 1.0892 B9 1.34057 B10 1.08552 B11 0.97353 B12 1.09493 B13 2.03233 A1 121.01579 A2 118.28059 A3 123.1311 A4 117.68912 A5 117.99189 A6 120.95286 A7 118.57196 A8 117.97237 A9 118.9097 A10 94.5784 A11 113.07856 A12 104.64689 D1 0.34967 D2 -0.10495 D3 -0.44162 D4 179.71784 D5 179.33357 D6 -179.49177 D7 -179.46966 D8 179.97202 D9 -154.73582 D10 -135.74497 D11 113.06801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 estimate D2E/DX2 ! ! R2 R(1,6) 1.4726 estimate D2E/DX2 ! ! R3 R(1,13) 1.0949 estimate D2E/DX2 ! ! R4 R(1,14) 2.0323 estimate D2E/DX2 ! ! R5 R(2,3) 1.3827 estimate D2E/DX2 ! ! R6 R(2,11) 1.0855 estimate D2E/DX2 ! ! R7 R(3,4) 1.4193 estimate D2E/DX2 ! ! R8 R(3,10) 1.3406 estimate D2E/DX2 ! ! R9 R(4,5) 1.4098 estimate D2E/DX2 ! ! R10 R(4,9) 1.0892 estimate D2E/DX2 ! ! R11 R(5,6) 1.3719 estimate D2E/DX2 ! ! R12 R(5,8) 1.0848 estimate D2E/DX2 ! ! R13 R(6,7) 1.0851 estimate D2E/DX2 ! ! R14 R(11,12) 0.9735 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.6891 estimate D2E/DX2 ! ! A2 A(2,1,13) 113.0786 estimate D2E/DX2 ! ! A3 A(2,1,14) 104.6469 estimate D2E/DX2 ! ! A4 A(6,1,13) 113.3853 estimate D2E/DX2 ! ! A5 A(6,1,14) 102.9585 estimate D2E/DX2 ! ! A6 A(13,1,14) 102.8597 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.0158 estimate D2E/DX2 ! ! A8 A(1,2,11) 118.9097 estimate D2E/DX2 ! ! A9 A(3,2,11) 120.0732 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.2806 estimate D2E/DX2 ! ! A11 A(2,3,10) 117.9724 estimate D2E/DX2 ! ! A12 A(4,3,10) 123.7468 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.1311 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.572 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.2942 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.7563 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.2881 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.9529 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.1259 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.9919 estimate D2E/DX2 ! ! A21 A(5,6,7) 121.8797 estimate D2E/DX2 ! ! A22 A(2,11,12) 94.5784 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4416 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.972 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -135.745 estimate D2E/DX2 ! ! D4 D(13,1,2,11) 44.6687 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 113.068 estimate D2E/DX2 ! ! D6 D(14,1,2,11) -66.5183 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.2888 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 179.7178 estimate D2E/DX2 ! ! D9 D(13,1,6,5) 135.4615 estimate D2E/DX2 ! ! D10 D(13,1,6,7) -45.1094 estimate D2E/DX2 ! ! D11 D(14,1,6,5) -114.1536 estimate D2E/DX2 ! ! D12 D(14,1,6,7) 65.2755 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.3497 estimate D2E/DX2 ! ! D14 D(1,2,3,10) -179.4697 estimate D2E/DX2 ! ! D15 D(11,2,3,4) 179.9312 estimate D2E/DX2 ! ! D16 D(11,2,3,10) 0.1119 estimate D2E/DX2 ! ! D17 D(1,2,11,12) -154.7358 estimate D2E/DX2 ! ! D18 D(3,2,11,12) 25.6738 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -0.1049 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -179.4918 estimate D2E/DX2 ! ! D21 D(10,3,4,5) 179.7031 estimate D2E/DX2 ! ! D22 D(10,3,4,9) 0.3163 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0435 estimate D2E/DX2 ! ! D24 D(3,4,5,8) -179.444 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 179.345 estimate D2E/DX2 ! ! D26 D(9,4,5,8) -0.0556 estimate D2E/DX2 ! ! D27 D(4,5,6,1) -0.0568 estimate D2E/DX2 ! ! D28 D(4,5,6,7) -179.4632 estimate D2E/DX2 ! ! D29 D(8,5,6,1) 179.3336 estimate D2E/DX2 ! ! D30 D(8,5,6,7) -0.0728 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 1.467154 3 6 0 1.184976 0.000000 2.179604 4 6 0 2.405283 0.007628 1.454947 5 6 0 2.464990 0.013020 0.046449 6 6 0 1.303918 0.010051 -0.684277 7 1 0 1.309694 0.005376 -1.769401 8 1 0 3.432706 0.009579 -0.443694 9 1 0 3.341609 -0.000823 2.011355 10 1 0 1.113827 -0.010959 3.518241 11 8 0 -0.950225 -0.006860 1.991930 12 1 0 -0.596992 0.409869 2.797732 13 1 0 -0.721470 0.702948 -0.429205 14 35 0 -0.770436 -1.809061 -0.513897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467154 0.000000 3 C 2.480895 1.382661 0.000000 4 C 2.811106 2.405326 1.419273 0.000000 5 C 2.465462 2.845127 2.487761 1.409773 0.000000 6 C 1.472596 2.515742 2.866367 2.406094 1.371880 7 H 2.201387 3.491506 3.950977 3.405398 2.152226 8 H 3.461275 3.928728 3.454573 2.158805 1.084770 9 H 3.900243 3.385632 2.163186 1.089205 2.151629 10 H 3.690359 2.334028 1.340571 2.434212 3.725527 11 O 2.206980 1.085525 2.143444 3.398234 3.930519 12 H 2.889930 1.514869 1.930151 3.313386 4.135551 13 H 1.094930 2.147285 3.306744 3.716192 3.294810 14 Br 2.032329 2.791207 3.788309 4.154744 3.755256 6 7 8 9 10 6 C 0.000000 7 H 1.085149 0.000000 8 H 2.142339 2.502937 0.000000 9 H 3.379161 4.292182 2.456761 0.000000 10 H 4.206867 5.291293 4.590702 2.689576 0.000000 11 O 3.499075 4.388051 5.014241 4.291882 2.567090 12 H 3.987192 4.965659 5.187055 4.037280 1.903453 13 H 2.155775 2.531474 4.211668 4.791684 4.411384 14 Br 2.764261 3.032394 4.580260 5.153206 4.800183 11 12 13 14 11 O 0.000000 12 H 0.973526 0.000000 13 H 2.533387 3.242609 0.000000 14 Br 3.091831 3.990065 2.513913 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 -0.045610 -0.067777 0.834798 2 6 0 -0.805456 1.045186 0.254722 3 6 0 -1.988615 0.822262 -0.425124 4 6 0 -2.455653 -0.512850 -0.542126 5 6 0 -1.769957 -1.619255 -0.000694 6 6 0 -0.592244 -1.425883 0.675808 7 1 0 -0.031840 -2.253221 1.098902 8 1 0 -2.179259 -2.614825 -0.135005 9 1 0 -3.382848 -0.694787 -1.083953 10 1 0 -2.627432 1.882499 -0.939849 11 8 0 -0.420859 2.054754 0.360658 12 1 0 -1.293253 2.479154 0.279618 13 1 0 0.314166 0.140049 1.847833 14 35 0 1.671787 -0.137914 -0.249632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4602492 1.1265434 0.8617540 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 574.8001358904 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= 7.06D-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) = -2878.74274868 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0062 ********************************************************************** 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 -- -483.08472 -62.04622 -56.56785 -56.56280 -56.56267 Alpha occ. eigenvalues -- -19.44510 -10.50296 -10.44626 -10.42904 -10.41413 Alpha occ. eigenvalues -- -10.41398 -10.38851 -8.75686 -6.71301 -6.69673 Alpha occ. eigenvalues -- -6.69638 -2.82803 -2.82369 -2.82339 -2.81043 Alpha occ. eigenvalues -- -2.81043 -1.46644 -1.06869 -0.99739 -0.94842 Alpha occ. eigenvalues -- -0.91290 -0.89198 -0.82627 -0.76934 -0.74672 Alpha occ. eigenvalues -- -0.72245 -0.68962 -0.65114 -0.62394 -0.60188 Alpha occ. eigenvalues -- -0.59105 -0.56505 -0.53842 -0.51967 -0.45897 Alpha occ. eigenvalues -- -0.44895 -0.43182 Alpha virt. eigenvalues -- -0.30066 -0.20024 -0.17496 -0.14552 -0.11385 Alpha virt. eigenvalues -- -0.08337 -0.04774 -0.02036 -0.00299 0.01047 Alpha virt. eigenvalues -- 0.04925 0.05738 0.09929 0.11617 0.12464 Alpha virt. eigenvalues -- 0.16850 0.23603 0.25848 0.27161 0.27760 Alpha virt. eigenvalues -- 0.29438 0.31836 0.32940 0.33095 0.33844 Alpha virt. eigenvalues -- 0.34948 0.36012 0.39371 0.40115 0.41070 Alpha virt. eigenvalues -- 0.42205 0.42707 0.43722 0.45534 0.47280 Alpha virt. eigenvalues -- 0.52954 0.54359 0.57381 0.59114 0.63647 Alpha virt. eigenvalues -- 0.64905 0.66098 0.66921 0.68009 0.72243 Alpha virt. eigenvalues -- 0.73916 0.74566 0.76808 0.80149 0.80736 Alpha virt. eigenvalues -- 0.87229 0.90194 0.91173 0.96928 0.99428 Alpha virt. eigenvalues -- 1.05303 1.08893 1.16612 1.21366 1.24259 Alpha virt. eigenvalues -- 1.26780 1.26901 1.29898 1.39951 1.44014 Alpha virt. eigenvalues -- 1.49083 1.53363 1.58777 1.61151 1.64812 Alpha virt. eigenvalues -- 1.66637 1.72403 1.74749 1.79824 1.86120 Alpha virt. eigenvalues -- 1.87966 1.89924 1.92969 1.97269 2.02846 Alpha virt. eigenvalues -- 2.04934 2.07824 2.10022 2.22006 2.29579 Alpha virt. eigenvalues -- 2.36524 2.41884 2.45113 2.45700 2.48754 Alpha virt. eigenvalues -- 2.53363 2.63692 2.67378 2.89860 3.02318 Alpha virt. eigenvalues -- 3.13424 3.79411 3.87117 3.97985 4.06933 Alpha virt. eigenvalues -- 4.13920 4.34651 4.53530 8.45756 73.01176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289772 0.343523 -0.061407 -0.030088 -0.033451 0.328199 2 C 0.343523 4.570643 0.476683 -0.021829 -0.020258 -0.028360 3 C -0.061407 0.476683 5.198194 0.499477 -0.049927 -0.033426 4 C -0.030088 -0.021829 0.499477 4.852406 0.485049 -0.016210 5 C -0.033451 -0.020258 -0.049927 0.485049 4.815161 0.589462 6 C 0.328199 -0.028360 -0.033426 -0.016210 0.589462 4.936868 7 H -0.039330 0.003804 0.000125 0.004032 -0.025839 0.366753 8 H 0.004911 -0.000014 0.004958 -0.037101 0.370948 -0.035977 9 H 0.000299 0.003460 -0.026458 0.355751 -0.033631 0.004606 10 H 0.001817 -0.047852 0.321541 0.000246 0.001524 0.000159 11 O -0.071173 0.374937 -0.068558 0.005341 0.000388 0.003863 12 H 0.011899 -0.084893 0.008742 0.002583 0.000106 -0.000380 13 H 0.354950 -0.028966 0.004015 -0.000411 0.002628 -0.030842 14 Br 0.242104 -0.030533 0.005288 -0.002916 0.001050 -0.038759 7 8 9 10 11 12 1 C -0.039330 0.004911 0.000299 0.001817 -0.071173 0.011899 2 C 0.003804 -0.000014 0.003460 -0.047852 0.374937 -0.084893 3 C 0.000125 0.004958 -0.026458 0.321541 -0.068558 0.008742 4 C 0.004032 -0.037101 0.355751 0.000246 0.005341 0.002583 5 C -0.025839 0.370948 -0.033631 0.001524 0.000388 0.000106 6 C 0.366753 -0.035977 0.004606 0.000159 0.003863 -0.000380 7 H 0.458602 -0.003957 -0.000122 0.000004 -0.000044 0.000016 8 H -0.003957 0.479959 -0.004685 -0.000049 0.000001 -0.000004 9 H -0.000122 -0.004685 0.469774 -0.002421 -0.000099 -0.000100 10 H 0.000004 -0.000049 -0.002421 0.493035 -0.003647 0.021574 11 O -0.000044 0.000001 -0.000099 -0.003647 7.841442 0.268765 12 H 0.000016 -0.000004 -0.000100 0.021574 0.268765 0.310358 13 H -0.002810 -0.000100 0.000008 -0.000068 -0.002415 -0.001021 14 Br -0.000890 -0.000181 -0.000008 -0.000136 -0.008740 -0.000062 13 14 1 C 0.354950 0.242104 2 C -0.028966 -0.030533 3 C 0.004015 0.005288 4 C -0.000411 -0.002916 5 C 0.002628 0.001050 6 C -0.030842 -0.038759 7 H -0.002810 -0.000890 8 H -0.000100 -0.000181 9 H 0.000008 -0.000008 10 H -0.000068 -0.000136 11 O -0.002415 -0.008740 12 H -0.001021 -0.000062 13 H 0.452623 -0.028401 14 Br -0.028401 34.797098 Mulliken charges: 1 1 C -0.342024 2 C 0.489656 3 C -0.279246 4 C -0.096330 5 C -0.103209 6 C -0.045955 7 H 0.239658 8 H 0.221294 9 H 0.233627 10 H 0.214274 11 O -0.340061 12 H 0.462418 13 H 0.280810 14 Br 0.065088 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061214 2 C 0.489656 3 C -0.064972 4 C 0.137297 5 C 0.118085 6 C 0.193703 11 O 0.122357 14 Br 0.065088 Electronic spatial extent (au): = 1259.1595 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2381 Y= 1.2033 Z= 1.1745 Tot= 6.4607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7910 YY= -39.2317 ZZ= -52.3102 XY= -3.4975 XZ= 3.1021 YZ= -0.6445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3199 YY= 3.8793 ZZ= -9.1992 XY= -3.4975 XZ= 3.1021 YZ= -0.6445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6128 YYY= 13.7351 ZZZ= 0.3905 XYY= -13.6044 XXY= 2.6489 XXZ= -20.8205 XZZ= 16.1103 YZZ= 2.1118 YYZ= 1.2092 XYZ= -2.0708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -722.0058 YYYY= -349.4434 ZZZZ= -132.0102 XXXY= -4.5430 XXXZ= 23.0002 YYYX= -36.9304 YYYZ= -2.0476 ZZZX= -8.7097 ZZZY= 5.6616 XXYY= -166.1489 XXZZ= -155.0192 YYZZ= -95.0935 XXYZ= 6.3865 YYXZ= 1.6402 ZZXY= -7.2104 N-N= 5.748001358904D+02 E-N=-7.981134383150D+03 KE= 2.861108743458D+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 -0.000287727 -0.017158960 -0.035809171 2 6 0.387716112 -0.016488957 -0.240331689 3 6 0.072274948 0.005591417 0.051923469 4 6 -0.022480647 0.000617437 0.042750390 5 6 -0.011757956 0.000019599 -0.023883907 6 6 0.019624212 0.003020014 0.007257380 7 1 -0.000812668 0.000156697 0.000360407 8 1 -0.000387398 -0.000164489 -0.000155568 9 1 -0.001524541 -0.000504807 -0.000039216 10 1 0.007038925 0.000032426 -0.084196257 11 8 -0.405948678 0.028532970 0.229700068 12 1 -0.044128093 -0.007277560 0.047495477 13 1 0.000510081 0.001053329 0.004251905 14 35 0.000163429 0.002570885 0.000676712 ------------------------------------------------------------------- Cartesian Forces: Max 0.405948678 RMS 0.103643973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.527845386 RMS 0.068111287 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 --- 0.01256 0.01653 0.01878 0.01895 0.02015 Eigenvalues --- 0.02102 0.02237 0.02320 0.04680 0.05852 Eigenvalues --- 0.07742 0.12427 0.13058 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16707 0.16946 Eigenvalues --- 0.22000 0.22174 0.23685 0.24999 0.34206 Eigenvalues --- 0.34249 0.34905 0.35332 0.35379 0.35424 Eigenvalues --- 0.41323 0.42871 0.46779 0.49917 0.52663 Eigenvalues --- 1.92156 RFO step: Lambda=-2.00302988D-01 EMin= 1.25626114D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.07508303 RMS(Int)= 0.00477627 Iteration 2 RMS(Cart)= 0.00488029 RMS(Int)= 0.00005275 Iteration 3 RMS(Cart)= 0.00003560 RMS(Int)= 0.00004806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77252 0.03114 0.00000 0.03543 0.03551 2.80803 R2 2.78280 0.00702 0.00000 0.00804 0.00805 2.79085 R3 2.06912 -0.00133 0.00000 -0.00151 -0.00151 2.06760 R4 3.84055 -0.00252 0.00000 -0.00470 -0.00470 3.83584 R5 2.61285 0.04351 0.00000 0.03991 0.03997 2.65282 R6 2.05134 0.52785 0.00000 0.15381 0.15381 2.20515 R7 2.68204 -0.03514 0.00000 -0.03495 -0.03497 2.64707 R8 2.53331 -0.08445 0.00000 -0.14213 -0.14213 2.39118 R9 2.66408 0.01609 0.00000 0.01457 0.01449 2.67857 R10 2.05830 -0.00133 0.00000 -0.00149 -0.00149 2.05680 R11 2.59248 -0.01355 0.00000 -0.01257 -0.01264 2.57984 R12 2.04992 -0.00027 0.00000 -0.00031 -0.00031 2.04961 R13 2.05063 -0.00036 0.00000 -0.00041 -0.00041 2.05023 R14 1.83970 0.02019 0.00000 0.01718 0.01718 1.85687 A1 2.05406 0.00185 0.00000 0.00422 0.00432 2.05839 A2 1.97359 -0.00448 0.00000 -0.00935 -0.00940 1.96419 A3 1.82643 0.00023 0.00000 0.00098 0.00095 1.82739 A4 1.97895 0.00112 0.00000 0.00133 0.00130 1.98025 A5 1.79696 0.00130 0.00000 0.00295 0.00290 1.79987 A6 1.79524 0.00045 0.00000 0.00101 0.00102 1.79626 A7 2.11212 -0.02707 0.00000 -0.03503 -0.03487 2.07725 A8 2.07537 -0.01031 0.00000 -0.01523 -0.01531 2.06005 A9 2.09567 0.03738 0.00000 0.05025 0.05017 2.14585 A10 2.06439 0.01649 0.00000 0.02476 0.02481 2.08920 A11 2.05901 -0.00500 0.00000 -0.00681 -0.00683 2.05217 A12 2.15979 -0.01149 0.00000 -0.01795 -0.01798 2.14181 A13 2.14904 0.00026 0.00000 -0.00184 -0.00194 2.14711 A14 2.06947 -0.00089 0.00000 -0.00039 -0.00034 2.06913 A15 2.06462 0.00063 0.00000 0.00223 0.00227 2.06690 A16 2.09014 0.00316 0.00000 0.00147 0.00131 2.09145 A17 2.08197 -0.00124 0.00000 -0.00016 -0.00008 2.08189 A18 2.11103 -0.00191 0.00000 -0.00131 -0.00123 2.10980 A19 2.09659 0.00531 0.00000 0.00638 0.00632 2.10291 A20 2.05935 -0.00350 0.00000 -0.00464 -0.00461 2.05474 A21 2.12720 -0.00181 0.00000 -0.00175 -0.00172 2.12548 A22 1.65070 0.11077 0.00000 0.19008 0.19008 1.84079 D1 -0.00771 -0.00183 0.00000 -0.00478 -0.00475 -0.01246 D2 3.14110 -0.00140 0.00000 -0.00351 -0.00353 3.13757 D3 -2.36920 -0.00046 0.00000 -0.00071 -0.00069 -2.36988 D4 0.77962 -0.00002 0.00000 0.00056 0.00053 0.78015 D5 1.97341 0.00089 0.00000 0.00172 0.00176 1.97517 D6 -1.16096 0.00132 0.00000 0.00298 0.00298 -1.15799 D7 0.00504 0.00190 0.00000 0.00469 0.00472 0.00976 D8 3.13667 0.00169 0.00000 0.00407 0.00409 3.14076 D9 2.36425 -0.00186 0.00000 -0.00393 -0.00391 2.36034 D10 -0.78731 -0.00207 0.00000 -0.00455 -0.00454 -0.79185 D11 -1.99236 -0.00017 0.00000 -0.00060 -0.00059 -1.99295 D12 1.13927 -0.00038 0.00000 -0.00122 -0.00123 1.13804 D13 0.00610 0.00084 0.00000 0.00227 0.00227 0.00837 D14 -3.13234 0.00105 0.00000 0.00281 0.00281 -3.12953 D15 3.14039 0.00020 0.00000 0.00071 0.00070 3.14109 D16 0.00195 0.00041 0.00000 0.00125 0.00123 0.00319 D17 -2.70065 -0.01402 0.00000 -0.03347 -0.03348 -2.73413 D18 0.44809 -0.01332 0.00000 -0.03185 -0.03184 0.41625 D19 -0.00183 0.00025 0.00000 0.00062 0.00059 -0.00124 D20 -3.13272 0.00020 0.00000 0.00060 0.00058 -3.13215 D21 3.13641 0.00004 0.00000 0.00007 0.00005 3.13646 D22 0.00552 0.00000 0.00000 0.00005 0.00004 0.00556 D23 -0.00076 -0.00035 0.00000 -0.00092 -0.00093 -0.00169 D24 -3.13189 -0.00044 0.00000 -0.00103 -0.00103 -3.13291 D25 3.13016 -0.00031 0.00000 -0.00091 -0.00094 3.12922 D26 -0.00097 -0.00041 0.00000 -0.00102 -0.00103 -0.00200 D27 -0.00099 -0.00078 0.00000 -0.00186 -0.00184 -0.00284 D28 -3.13222 -0.00055 0.00000 -0.00120 -0.00117 -3.13339 D29 3.12996 -0.00068 0.00000 -0.00174 -0.00174 3.12822 D30 -0.00127 -0.00045 0.00000 -0.00107 -0.00107 -0.00234 Item Value Threshold Converged? Maximum Force 0.527845 0.000450 NO RMS Force 0.068111 0.000300 NO Maximum Displacement 0.478209 0.001800 NO RMS Displacement 0.076287 0.001200 NO Predicted change in Energy=-9.479844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017417 0.001561 -0.003680 2 6 0 0.010346 0.009888 1.482226 3 6 0 1.234659 0.006109 2.169058 4 6 0 2.435281 0.004814 1.447488 5 6 0 2.485109 0.005677 0.030926 6 6 0 1.325419 0.005862 -0.689401 7 1 0 1.326633 -0.001046 -1.774313 8 1 0 3.449132 -0.003626 -0.466011 9 1 0 3.373606 -0.007157 1.998893 10 1 0 1.196862 -0.000133 3.433837 11 8 0 -1.022266 0.010644 2.025739 12 1 0 -0.850049 0.391311 2.915102 13 1 0 -0.700467 0.708385 -0.430481 14 35 0 -0.763802 -1.801522 -0.512447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485946 0.000000 3 C 2.490480 1.403814 0.000000 4 C 2.819923 2.425189 1.400770 0.000000 5 C 2.467938 2.868926 2.476939 1.417438 0.000000 6 C 1.476855 2.538779 2.859899 2.407923 1.365193 7 H 2.202088 3.512517 3.944449 3.407218 2.144994 8 H 3.462723 3.952349 3.442031 2.165513 1.084608 9 H 3.908246 3.402757 2.145746 1.088414 2.159279 10 H 3.634229 2.284011 1.265359 2.340788 3.638601 11 O 2.280255 1.166917 2.261476 3.505573 4.034969 12 H 3.069803 1.714321 2.247437 3.618931 4.426111 13 H 1.094129 2.156757 3.315947 3.722190 3.294630 14 Br 2.029841 2.803433 3.801558 4.163932 3.757212 6 7 8 9 10 6 C 0.000000 7 H 1.084934 0.000000 8 H 2.135451 2.493324 0.000000 9 H 3.379670 4.292694 2.466064 0.000000 10 H 4.125246 5.209766 4.503504 2.607169 0.000000 11 O 3.589378 4.467422 5.118831 4.395990 2.628191 12 H 4.227727 5.184834 5.483691 4.340217 2.147594 13 H 2.159813 2.533439 4.210392 4.797076 4.362890 14 Br 2.768176 3.033799 4.580764 5.161853 4.760500 11 12 13 14 11 O 0.000000 12 H 0.982615 0.000000 13 H 2.573599 3.363902 0.000000 14 Br 3.129399 4.069895 2.512044 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 -0.047657 -0.067417 0.831512 2 6 0 -0.802413 1.067710 0.240017 3 6 0 -2.003481 0.807047 -0.438352 4 6 0 -2.473210 -0.508898 -0.537339 5 6 0 -1.788171 -1.617555 0.020094 6 6 0 -0.613321 -1.424074 0.687960 7 1 0 -0.059077 -2.250444 1.120405 8 1 0 -2.203073 -2.612472 -0.099791 9 1 0 -3.401852 -0.690720 -1.075121 10 1 0 -2.617021 1.791998 -0.942907 11 8 0 -0.359042 2.140865 0.356020 12 1 0 -1.123621 2.751471 0.265946 13 1 0 0.312884 0.149556 1.841488 14 35 0 1.666675 -0.165920 -0.250901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3711610 1.1250269 0.8500374 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 569.5173819034 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-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.006195 -0.001099 0.006573 Ang= 1.04 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) = -2878.83235232 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0064 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 -0.006049817 -0.013844312 -0.017267047 2 6 0.199394114 -0.007984320 -0.105794559 3 6 0.020513766 0.004415541 0.056696559 4 6 -0.013372686 0.000492841 0.022989721 5 6 -0.005442883 0.000222245 -0.014441241 6 6 0.011712370 0.002762463 0.006960438 7 1 -0.001290177 -0.000190171 0.000158497 8 1 -0.000155822 -0.000091252 -0.000085955 9 1 -0.001148400 -0.000416832 0.000080268 10 1 0.005324036 -0.000104503 -0.073140358 11 8 -0.189974826 0.024602231 0.109355928 12 1 -0.020161095 -0.013089034 0.010925166 13 1 0.000394110 0.001121079 0.003073695 14 35 0.000257310 0.002104023 0.000488888 ------------------------------------------------------------------- Cartesian Forces: Max 0.199394114 RMS 0.051427911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.241978589 RMS 0.031892838 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= -8.96D-02 DEPred=-9.48D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1125D-01 Trust test= 9.45D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.507 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.69103. Iteration 1 RMS(Cart)= 0.09470485 RMS(Int)= 0.01969861 Iteration 2 RMS(Cart)= 0.03673993 RMS(Int)= 0.00202713 Iteration 3 RMS(Cart)= 0.00197364 RMS(Int)= 0.00021949 Iteration 4 RMS(Cart)= 0.00000468 RMS(Int)= 0.00021947 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80803 0.01140 0.06005 0.00000 0.06043 2.86846 R2 2.79085 0.00288 0.01361 0.00000 0.01366 2.80451 R3 2.06760 -0.00073 -0.00256 0.00000 -0.00256 2.06504 R4 3.83584 -0.00209 -0.00795 0.00000 -0.00795 3.82789 R5 2.65282 0.00864 0.06760 0.00000 0.06790 2.72072 R6 2.20515 0.24198 0.26010 0.00000 0.26010 2.46525 R7 2.64707 -0.01900 -0.05913 0.00000 -0.05920 2.58787 R8 2.39118 -0.07327 -0.24035 0.00000 -0.24035 2.15084 R9 2.67857 0.00976 0.02450 0.00000 0.02412 2.70269 R10 2.05680 -0.00095 -0.00253 0.00000 -0.00253 2.05428 R11 2.57984 -0.00758 -0.02137 0.00000 -0.02169 2.55815 R12 2.04961 -0.00010 -0.00052 0.00000 -0.00052 2.04910 R13 2.05023 -0.00016 -0.00069 0.00000 -0.00069 2.04954 R14 1.85687 0.00129 0.02904 0.00000 0.02904 1.88592 A1 2.05839 -0.00284 0.00731 0.00000 0.00775 2.06613 A2 1.96419 -0.00171 -0.01589 0.00000 -0.01611 1.94809 A3 1.82739 0.00119 0.00161 0.00000 0.00149 1.82888 A4 1.98025 0.00223 0.00220 0.00000 0.00206 1.98230 A5 1.79987 0.00191 0.00491 0.00000 0.00472 1.80459 A6 1.79626 0.00001 0.00172 0.00000 0.00174 1.79800 A7 2.07725 -0.00569 -0.05897 0.00000 -0.05822 2.01903 A8 2.06005 -0.00645 -0.02589 0.00000 -0.02627 2.03379 A9 2.14585 0.01214 0.08484 0.00000 0.08447 2.23031 A10 2.08920 0.00557 0.04196 0.00000 0.04220 2.13140 A11 2.05217 0.00097 -0.01156 0.00000 -0.01168 2.04049 A12 2.14181 -0.00654 -0.03040 0.00000 -0.03053 2.11128 A13 2.14711 0.00037 -0.00327 0.00000 -0.00372 2.14339 A14 2.06913 -0.00085 -0.00057 0.00000 -0.00035 2.06878 A15 2.06690 0.00048 0.00385 0.00000 0.00407 2.07097 A16 2.09145 0.00001 0.00222 0.00000 0.00149 2.09295 A17 2.08189 0.00015 -0.00014 0.00000 0.00022 2.08211 A18 2.10980 -0.00016 -0.00208 0.00000 -0.00171 2.10808 A19 2.10291 0.00257 0.01069 0.00000 0.01038 2.11329 A20 2.05474 -0.00262 -0.00779 0.00000 -0.00763 2.04711 A21 2.12548 0.00004 -0.00291 0.00000 -0.00276 2.12272 A22 1.84079 0.04349 0.32144 0.00000 0.32144 2.16223 D1 -0.01246 -0.00151 -0.00803 0.00000 -0.00789 -0.02035 D2 3.13757 -0.00122 -0.00597 0.00000 -0.00607 3.13150 D3 -2.36988 0.00012 -0.00116 0.00000 -0.00104 -2.37092 D4 0.78015 0.00042 0.00090 0.00000 0.00078 0.78093 D5 1.97517 0.00022 0.00297 0.00000 0.00317 1.97834 D6 -1.15799 0.00051 0.00503 0.00000 0.00499 -1.15299 D7 0.00976 0.00152 0.00798 0.00000 0.00812 0.01788 D8 3.14076 0.00125 0.00691 0.00000 0.00701 -3.13542 D9 2.36034 -0.00183 -0.00660 0.00000 -0.00651 2.35384 D10 -0.79185 -0.00210 -0.00768 0.00000 -0.00761 -0.79946 D11 -1.99295 0.00015 -0.00101 0.00000 -0.00100 -1.99395 D12 1.13804 -0.00011 -0.00208 0.00000 -0.00211 1.13594 D13 0.00837 0.00069 0.00384 0.00000 0.00386 0.01223 D14 -3.12953 0.00080 0.00474 0.00000 0.00472 -3.12481 D15 3.14109 0.00027 0.00118 0.00000 0.00112 -3.14097 D16 0.00319 0.00039 0.00209 0.00000 0.00198 0.00517 D17 -2.73413 -0.01103 -0.05662 0.00000 -0.05668 -2.79082 D18 0.41625 -0.01063 -0.05384 0.00000 -0.05378 0.36247 D19 -0.00124 0.00028 0.00099 0.00000 0.00086 -0.00039 D20 -3.13215 0.00016 0.00098 0.00000 0.00088 -3.13127 D21 3.13646 0.00018 0.00009 0.00000 0.00001 3.13647 D22 0.00556 0.00006 0.00007 0.00000 0.00003 0.00559 D23 -0.00169 -0.00037 -0.00158 0.00000 -0.00165 -0.00335 D24 -3.13291 -0.00039 -0.00173 0.00000 -0.00172 -3.13463 D25 3.12922 -0.00026 -0.00159 0.00000 -0.00170 3.12752 D26 -0.00200 -0.00028 -0.00174 0.00000 -0.00177 -0.00377 D27 -0.00284 -0.00059 -0.00312 0.00000 -0.00305 -0.00589 D28 -3.13339 -0.00030 -0.00198 0.00000 -0.00187 -3.13526 D29 3.12822 -0.00057 -0.00295 0.00000 -0.00298 3.12524 D30 -0.00234 -0.00027 -0.00181 0.00000 -0.00179 -0.00413 Item Value Threshold Converged? Maximum Force 0.241979 0.000450 NO RMS Force 0.031893 0.000300 NO Maximum Displacement 0.838754 0.001800 NO RMS Displacement 0.127607 0.001200 NO Predicted change in Energy=-8.823784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046777 0.006318 0.002688 2 6 0 0.034253 0.028936 1.520392 3 6 0 1.326386 0.016211 2.155285 4 6 0 2.491244 -0.000149 1.435415 5 6 0 2.518476 -0.006345 0.005485 6 6 0 1.358254 0.000205 -0.691926 7 1 0 1.346556 -0.010074 -1.776385 8 1 0 3.473898 -0.026022 -0.506924 9 1 0 3.434820 -0.019015 1.974901 10 1 0 1.341188 0.015721 3.293363 11 8 0 -1.137699 0.045460 2.093206 12 1 0 -1.293898 0.345193 3.032215 13 1 0 -0.666531 0.720213 -0.416477 14 35 0 -0.755844 -1.785884 -0.494302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517924 0.000000 3 C 2.504231 1.439743 0.000000 4 C 2.833402 2.458632 1.369443 0.000000 5 C 2.471733 2.909906 2.458297 1.430202 0.000000 6 C 1.484081 2.578402 2.847434 2.410238 1.353714 7 H 2.203360 3.548577 3.931809 3.409702 2.132715 8 H 3.464954 3.993018 3.420665 2.176915 1.084334 9 H 3.920344 3.431141 2.116429 1.087077 2.172198 10 H 3.536118 2.202653 1.138174 2.185143 3.492368 11 O 2.403077 1.304554 2.465041 3.688359 4.210568 12 H 3.330207 2.037060 2.782648 4.122661 4.880458 13 H 1.092774 2.172653 3.328858 3.730947 3.293965 14 Br 2.025633 2.824326 3.821458 4.178066 3.760017 6 7 8 9 10 6 C 0.000000 7 H 1.084570 0.000000 8 H 2.123880 2.477371 0.000000 9 H 3.380009 4.293375 2.482142 0.000000 10 H 3.985356 5.069816 4.358024 2.474438 0.000000 11 O 3.740159 4.598733 5.294583 4.574503 2.754295 12 H 4.584992 5.497349 5.949385 4.859150 2.668414 13 H 2.166572 2.536767 4.208111 4.804812 4.276699 14 Br 2.774632 3.036005 4.581266 5.174984 4.689321 11 12 13 14 11 O 0.000000 12 H 0.997985 0.000000 13 H 2.641174 3.525294 0.000000 14 Br 3.192935 4.155395 2.508896 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 -0.054264 -0.065215 0.825066 2 6 0 -0.787656 1.114654 0.213397 3 6 0 -2.021337 0.801645 -0.459593 4 6 0 -2.508473 -0.476292 -0.529939 5 6 0 -1.836138 -1.595143 0.054541 6 6 0 -0.664635 -1.412888 0.707921 7 1 0 -0.128586 -2.242260 1.156348 8 1 0 -2.270186 -2.584197 -0.041148 9 1 0 -3.441172 -0.647936 -1.061302 10 1 0 -2.580131 1.668717 -0.940607 11 8 0 -0.224619 2.283777 0.347573 12 1 0 -0.712567 3.149819 0.258966 13 1 0 0.309789 0.163926 1.829613 14 35 0 1.652995 -0.227967 -0.252880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2313909 1.1231627 0.8309123 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 561.9028399980 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-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.009579 -0.001998 0.016342 Ang= 2.18 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) = -2878.87145716 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0066 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 -0.014478114 -0.008911025 0.005784752 2 6 0.040130659 0.001859254 -0.000152764 3 6 -0.043637108 0.002689306 0.043044862 4 6 0.005038724 -0.000197964 -0.010396548 5 6 0.005608999 0.000166857 0.000271313 6 6 -0.001510374 0.002611411 0.005869326 7 1 -0.002084573 -0.000412960 -0.000239831 8 1 0.000252208 0.000019500 0.000048372 9 1 -0.000320605 -0.000072526 0.000242440 10 1 0.001869126 -0.000129902 -0.030115801 11 8 -0.010193596 0.009893627 -0.001978409 12 1 0.018818414 -0.010317695 -0.014387958 13 1 0.000119938 0.001271130 0.001305715 14 35 0.000386301 0.001530987 0.000704532 ------------------------------------------------------------------- Cartesian Forces: Max 0.043637108 RMS 0.013543813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030297035 RMS 0.008285543 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01253 0.01660 0.01893 0.01901 0.02015 Eigenvalues --- 0.02106 0.02238 0.02457 0.04694 0.05870 Eigenvalues --- 0.07633 0.12397 0.13057 0.15992 0.15999 Eigenvalues --- 0.15999 0.16000 0.16409 0.17111 0.19089 Eigenvalues --- 0.22034 0.22234 0.24412 0.25122 0.34249 Eigenvalues --- 0.34392 0.34905 0.35379 0.35424 0.35782 Eigenvalues --- 0.41528 0.42874 0.47924 0.49961 0.53038 Eigenvalues --- 1.00756 RFO step: Lambda=-1.51087625D-02 EMin= 1.25332052D-02 Quartic linear search produced a step of -0.13730. Iteration 1 RMS(Cart)= 0.05259754 RMS(Int)= 0.00345399 Iteration 2 RMS(Cart)= 0.00324204 RMS(Int)= 0.00018314 Iteration 3 RMS(Cart)= 0.00001813 RMS(Int)= 0.00018226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86846 -0.01397 -0.00830 -0.02827 -0.03637 2.83210 R2 2.80451 -0.00267 -0.00187 -0.00458 -0.00642 2.79808 R3 2.06504 0.00025 0.00035 0.00029 0.00064 2.06568 R4 3.82789 -0.00168 0.00109 -0.01154 -0.01045 3.81744 R5 2.72072 -0.03030 -0.00932 -0.04922 -0.05838 2.66234 R6 2.46525 -0.01494 -0.03571 0.02285 -0.01286 2.45238 R7 2.58787 0.01118 0.00813 0.01441 0.02249 2.61037 R8 2.15084 -0.03009 0.03300 -0.19159 -0.15859 1.99225 R9 2.70269 0.00021 -0.00331 0.00504 0.00152 2.70421 R10 2.05428 -0.00016 0.00035 -0.00077 -0.00042 2.05386 R11 2.55815 0.00353 0.00298 0.00449 0.00730 2.56545 R12 2.04910 0.00020 0.00007 0.00042 0.00049 2.04959 R13 2.04954 0.00027 0.00009 0.00055 0.00065 2.05019 R14 1.88592 -0.01958 -0.00399 -0.03001 -0.03400 1.85192 A1 2.06613 -0.00780 -0.00106 -0.03210 -0.03301 2.03312 A2 1.94809 0.00164 0.00221 -0.00411 -0.00205 1.94603 A3 1.82888 0.00159 -0.00021 0.00950 0.00925 1.83813 A4 1.98230 0.00309 -0.00028 0.00902 0.00818 1.99049 A5 1.80459 0.00293 -0.00065 0.01604 0.01548 1.82007 A6 1.79800 -0.00035 -0.00024 0.01090 0.01055 1.80855 A7 2.01903 0.02000 0.00799 0.05870 0.06705 2.08609 A8 2.03379 -0.00882 0.00361 -0.03033 -0.02691 2.00687 A9 2.23031 -0.01118 -0.01160 -0.02845 -0.04023 2.19008 A10 2.13140 -0.00984 -0.00579 -0.03480 -0.04047 2.09093 A11 2.04049 0.00735 0.00160 0.03207 0.03360 2.07410 A12 2.11128 0.00249 0.00419 0.00275 0.00687 2.11816 A13 2.14339 0.00057 0.00051 0.00556 0.00582 2.14921 A14 2.06878 -0.00066 0.00005 -0.00508 -0.00491 2.06387 A15 2.07097 0.00009 -0.00056 -0.00045 -0.00089 2.07008 A16 2.09295 -0.00345 -0.00021 -0.00603 -0.00662 2.08632 A17 2.08211 0.00156 -0.00003 0.00229 0.00246 2.08457 A18 2.10808 0.00189 0.00024 0.00370 0.00413 2.11221 A19 2.11329 0.00050 -0.00143 0.00828 0.00669 2.11999 A20 2.04711 -0.00239 0.00105 -0.01565 -0.01454 2.03256 A21 2.12272 0.00188 0.00038 0.00728 0.00773 2.13045 A22 2.16223 -0.02826 -0.04413 -0.11422 -0.15836 2.00387 D1 -0.02035 -0.00125 0.00108 -0.02245 -0.02147 -0.04182 D2 3.13150 -0.00080 0.00083 -0.01524 -0.01423 3.11727 D3 -2.37092 0.00052 0.00014 0.00312 0.00286 -2.36806 D4 0.78093 0.00096 -0.00011 0.01033 0.01010 0.79103 D5 1.97834 -0.00061 -0.00044 -0.01272 -0.01340 1.96494 D6 -1.15299 -0.00017 -0.00069 -0.00551 -0.00616 -1.15915 D7 0.01788 0.00091 -0.00111 0.01737 0.01585 0.03372 D8 -3.13542 0.00062 -0.00096 0.00864 0.00739 -3.12803 D9 2.35384 -0.00163 0.00089 -0.01474 -0.01409 2.33975 D10 -0.79946 -0.00193 0.00105 -0.02348 -0.02255 -0.82201 D11 -1.99395 0.00090 0.00014 0.01076 0.01080 -1.98315 D12 1.13594 0.00060 0.00029 0.00202 0.00234 1.13828 D13 0.01223 0.00070 -0.00053 0.01339 0.01296 0.02519 D14 -3.12481 0.00056 -0.00065 0.01036 0.00990 -3.11491 D15 -3.14097 0.00025 -0.00015 0.00531 0.00509 -3.13588 D16 0.00517 0.00011 -0.00027 0.00227 0.00204 0.00721 D17 -2.79082 -0.00619 0.00778 -0.08683 -0.07893 -2.86974 D18 0.36247 -0.00590 0.00738 -0.07919 -0.07193 0.29055 D19 -0.00039 0.00019 -0.00012 0.00205 0.00223 0.00184 D20 -3.13127 -0.00007 -0.00012 -0.00157 -0.00149 -3.13276 D21 3.13647 0.00034 0.00000 0.00527 0.00543 -3.14129 D22 0.00559 0.00008 0.00000 0.00165 0.00171 0.00730 D23 -0.00335 -0.00033 0.00023 -0.00785 -0.00748 -0.01083 D24 -3.13463 -0.00030 0.00024 -0.00413 -0.00399 -3.13862 D25 3.12752 -0.00008 0.00023 -0.00425 -0.00378 3.12375 D26 -0.00377 -0.00005 0.00024 -0.00054 -0.00028 -0.00405 D27 -0.00589 -0.00029 0.00042 -0.00271 -0.00255 -0.00844 D28 -3.13526 0.00005 0.00026 0.00657 0.00654 -3.12873 D29 3.12524 -0.00033 0.00041 -0.00649 -0.00611 3.11914 D30 -0.00413 0.00001 0.00025 0.00279 0.00298 -0.00115 Item Value Threshold Converged? Maximum Force 0.030297 0.000450 NO RMS Force 0.008286 0.000300 NO Maximum Displacement 0.343940 0.001800 NO RMS Displacement 0.052798 0.001200 NO Predicted change in Energy=-8.884754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033044 -0.001283 -0.001852 2 6 0 0.053050 0.034411 1.496270 3 6 0 1.287704 0.018564 2.174682 4 6 0 2.466456 0.000579 1.454727 5 6 0 2.509598 -0.000804 0.024371 6 6 0 1.349184 0.003380 -0.680213 7 1 0 1.333932 -0.009302 -1.764944 8 1 0 3.469658 -0.018215 -0.479937 9 1 0 3.404284 -0.019848 2.003651 10 1 0 1.288657 0.019369 3.228934 11 8 0 -1.115781 0.057966 2.059672 12 1 0 -1.111893 0.319468 3.004125 13 1 0 -0.681094 0.718526 -0.410232 14 35 0 -0.768919 -1.792043 -0.482316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498681 0.000000 3 C 2.512342 1.408852 0.000000 4 C 2.836040 2.414001 1.381346 0.000000 5 C 2.476692 2.863975 2.473305 1.431007 0.000000 6 C 1.480682 2.533377 2.855597 2.409621 1.357577 7 H 2.191088 3.504010 3.939996 3.413062 2.141007 8 H 3.469750 3.947325 3.436463 2.179378 1.084594 9 H 3.922709 3.389859 2.123826 1.086856 2.172182 10 H 3.466261 2.128162 1.054253 2.129642 3.429333 11 O 2.360761 1.297746 2.406558 3.633411 4.158038 12 H 3.232593 1.926649 2.556674 3.912404 4.700713 13 H 1.093111 2.154467 3.323836 3.728350 3.299520 14 Br 2.020102 2.815381 3.816756 4.175318 3.770138 6 7 8 9 10 6 C 0.000000 7 H 1.084913 0.000000 8 H 2.130021 2.492519 0.000000 9 H 3.380399 4.299858 2.484448 0.000000 10 H 3.909647 4.994165 4.302778 2.445145 0.000000 11 O 3.685919 4.542391 5.242297 4.521082 2.673946 12 H 4.441976 5.369746 5.765702 4.638096 2.429658 13 H 2.169413 2.534819 4.216206 4.802326 4.196697 14 Br 2.783715 3.040606 4.594781 5.170718 4.613914 11 12 13 14 11 O 0.000000 12 H 0.979994 0.000000 13 H 2.593399 3.464486 0.000000 14 Br 3.162997 4.090400 2.513139 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 -0.045269 -0.070487 0.824611 2 6 0 -0.801072 1.074026 0.220547 3 6 0 -2.009169 0.825896 -0.460479 4 6 0 -2.500564 -0.462670 -0.539515 5 6 0 -1.840048 -1.589121 0.045814 6 6 0 -0.666905 -1.409009 0.704837 7 1 0 -0.125675 -2.235230 1.153684 8 1 0 -2.278539 -2.575953 -0.055337 9 1 0 -3.430266 -0.626587 -1.078067 10 1 0 -2.519463 1.635769 -0.902241 11 8 0 -0.243980 2.236940 0.366915 12 1 0 -0.833448 3.000202 0.192709 13 1 0 0.306594 0.168724 1.831519 14 35 0 1.657451 -0.213550 -0.252928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2904771 1.1212983 0.8386476 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 564.8841860536 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= 6.96D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003489 0.001021 -0.002047 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) = -2878.88003580 A.U. after 14 cycles NFock= 14 Conv=0.35D-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 -0.005286527 -0.006826531 0.002356193 2 6 0.021168158 -0.002636578 -0.006350459 3 6 -0.015064437 0.002765254 -0.019989589 4 6 0.001754918 0.000314924 -0.004859803 5 6 0.000962818 -0.000051739 0.000828760 6 6 0.000735577 0.001208616 0.000448920 7 1 0.000155637 -0.000162275 -0.000288754 8 1 -0.000153369 0.000124594 0.000123937 9 1 0.000241153 -0.000165727 0.000038011 10 1 0.001993454 -0.000274477 0.024423691 11 8 -0.011023339 0.009872562 0.003174795 12 1 0.002895568 -0.006730232 -0.000715223 13 1 0.000557165 0.000756319 0.000564013 14 35 0.001063225 0.001805291 0.000245509 ------------------------------------------------------------------- Cartesian Forces: Max 0.024423691 RMS 0.007121396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024424768 RMS 0.003749244 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 2 3 4 DE= -8.58D-03 DEPred=-8.88D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 8.4853D-01 8.6289D-01 Trust test= 9.66D-01 RLast= 2.88D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01259 0.01665 0.01887 0.01896 0.02014 Eigenvalues --- 0.02108 0.02238 0.02395 0.04797 0.05321 Eigenvalues --- 0.07736 0.12045 0.12999 0.15700 0.15994 Eigenvalues --- 0.15999 0.16000 0.16771 0.17178 0.21676 Eigenvalues --- 0.22141 0.22695 0.24800 0.33709 0.34248 Eigenvalues --- 0.34555 0.34935 0.34967 0.35386 0.35435 Eigenvalues --- 0.41474 0.43031 0.45049 0.49669 0.52536 Eigenvalues --- 0.94398 RFO step: Lambda=-3.95219526D-03 EMin= 1.25855613D-02 Quartic linear search produced a step of -0.03875. Iteration 1 RMS(Cart)= 0.02171105 RMS(Int)= 0.00118890 Iteration 2 RMS(Cart)= 0.00124636 RMS(Int)= 0.00007573 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00007565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83210 -0.00297 0.00141 -0.01430 -0.01285 2.81925 R2 2.79808 0.00072 0.00025 0.00097 0.00123 2.79931 R3 2.06568 -0.00008 -0.00002 -0.00019 -0.00021 2.06547 R4 3.81744 -0.00208 0.00041 -0.01759 -0.01718 3.80026 R5 2.66234 -0.00852 0.00226 -0.02896 -0.02667 2.63567 R6 2.45238 0.00844 0.00050 0.01087 0.01137 2.46375 R7 2.61037 0.00439 -0.00087 0.01160 0.01071 2.62108 R8 1.99225 0.02442 0.00615 0.05971 0.06585 2.05810 R9 2.70421 -0.00117 -0.00006 -0.00030 -0.00040 2.70381 R10 2.05386 0.00023 0.00002 0.00030 0.00031 2.05417 R11 2.56545 -0.00024 -0.00028 0.00062 0.00031 2.56575 R12 2.04959 -0.00020 -0.00002 -0.00038 -0.00040 2.04918 R13 2.05019 0.00029 -0.00003 0.00086 0.00083 2.05102 R14 1.85192 -0.00247 0.00132 -0.01236 -0.01105 1.84087 A1 2.03312 -0.00132 0.00128 -0.01515 -0.01393 2.01919 A2 1.94603 0.00004 0.00008 -0.00771 -0.00771 1.93832 A3 1.83813 0.00093 -0.00036 0.01090 0.01050 1.84863 A4 1.99049 0.00017 -0.00032 -0.00144 -0.00203 1.98846 A5 1.82007 0.00023 -0.00060 0.00883 0.00833 1.82840 A6 1.80855 0.00026 -0.00041 0.01120 0.01081 1.81936 A7 2.08609 0.00481 -0.00260 0.03190 0.02934 2.11542 A8 2.00687 -0.00134 0.00104 -0.01326 -0.01224 1.99463 A9 2.19008 -0.00347 0.00156 -0.01858 -0.01704 2.17304 A10 2.09093 -0.00313 0.00157 -0.02153 -0.01997 2.07096 A11 2.07410 0.00353 -0.00130 0.02642 0.02512 2.09922 A12 2.11816 -0.00041 -0.00027 -0.00489 -0.00515 2.11300 A13 2.14921 0.00097 -0.00023 0.00588 0.00558 2.15480 A14 2.06387 -0.00039 0.00019 -0.00319 -0.00297 2.06090 A15 2.07008 -0.00058 0.00003 -0.00267 -0.00260 2.06747 A16 2.08632 -0.00074 0.00026 -0.00330 -0.00313 2.08320 A17 2.08457 0.00034 -0.00010 0.00129 0.00123 2.08580 A18 2.11221 0.00041 -0.00016 0.00199 0.00187 2.11408 A19 2.11999 -0.00062 -0.00026 0.00137 0.00108 2.12106 A20 2.03256 0.00047 0.00056 -0.00326 -0.00270 2.02987 A21 2.13045 0.00015 -0.00030 0.00174 0.00145 2.13190 A22 2.00387 -0.00409 0.00614 -0.04419 -0.03805 1.96582 D1 -0.04182 -0.00065 0.00083 -0.02497 -0.02416 -0.06598 D2 3.11727 -0.00075 0.00055 -0.02839 -0.02783 3.08945 D3 -2.36806 0.00038 -0.00011 0.00065 0.00038 -2.36769 D4 0.79103 0.00029 -0.00039 -0.00277 -0.00329 0.78774 D5 1.96494 -0.00044 0.00052 -0.01474 -0.01430 1.95064 D6 -1.15915 -0.00054 0.00024 -0.01816 -0.01797 -1.17712 D7 0.03372 0.00051 -0.00061 0.01832 0.01749 0.05122 D8 -3.12803 0.00042 -0.00029 0.00994 0.00950 -3.11853 D9 2.33975 -0.00063 0.00055 -0.01100 -0.01054 2.32921 D10 -0.82201 -0.00072 0.00087 -0.01938 -0.01853 -0.84054 D11 -1.98315 -0.00011 -0.00042 0.00682 0.00631 -1.97684 D12 1.13828 -0.00020 -0.00009 -0.00156 -0.00169 1.13659 D13 0.02519 0.00033 -0.00050 0.01554 0.01506 0.04025 D14 -3.11491 0.00028 -0.00038 0.01154 0.01121 -3.10370 D15 -3.13588 0.00047 -0.00020 0.01949 0.01924 -3.11665 D16 0.00721 0.00042 -0.00008 0.01548 0.01539 0.02259 D17 -2.86974 -0.00542 0.00306 -0.10832 -0.10535 -2.97509 D18 0.29055 -0.00562 0.00279 -0.11256 -0.10969 0.18086 D19 0.00184 0.00012 -0.00009 0.00167 0.00172 0.00356 D20 -3.13276 0.00003 0.00006 -0.00005 0.00011 -3.13264 D21 -3.14129 0.00017 -0.00021 0.00580 0.00563 -3.13566 D22 0.00730 0.00008 -0.00007 0.00409 0.00402 0.01132 D23 -0.01083 -0.00013 0.00029 -0.00798 -0.00762 -0.01845 D24 -3.13862 -0.00022 0.00015 -0.00572 -0.00561 3.13896 D25 3.12375 -0.00004 0.00015 -0.00626 -0.00600 3.11774 D26 -0.00405 -0.00014 0.00001 -0.00400 -0.00399 -0.00804 D27 -0.00844 -0.00023 0.00010 -0.00311 -0.00313 -0.01157 D28 -3.12873 -0.00013 -0.00025 0.00580 0.00538 -3.12335 D29 3.11914 -0.00013 0.00024 -0.00542 -0.00518 3.11395 D30 -0.00115 -0.00003 -0.00012 0.00349 0.00333 0.00218 Item Value Threshold Converged? Maximum Force 0.024425 0.000450 NO RMS Force 0.003749 0.000300 NO Maximum Displacement 0.093842 0.001800 NO RMS Displacement 0.021600 0.001200 NO Predicted change in Energy=-2.033334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028204 -0.009072 -0.008761 2 6 0 0.063454 0.044270 1.481749 3 6 0 1.272262 0.023207 2.177190 4 6 0 2.455494 0.000101 1.453839 5 6 0 2.506120 0.000888 0.023938 6 6 0 1.347052 0.003487 -0.683173 7 1 0 1.332491 -0.012584 -1.768310 8 1 0 3.468008 -0.015517 -0.476446 9 1 0 3.391929 -0.024777 2.005278 10 1 0 1.279328 0.027219 3.266260 11 8 0 -1.111585 0.093743 2.044448 12 1 0 -1.062234 0.276439 3.000037 13 1 0 -0.682393 0.717475 -0.411039 14 35 0 -0.770251 -1.794112 -0.478074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491881 0.000000 3 C 2.515373 1.394739 0.000000 4 C 2.833906 2.392610 1.387015 0.000000 5 C 2.478152 2.844945 2.481814 1.430797 0.000000 6 C 1.481334 2.517176 2.861409 2.407380 1.357739 7 H 2.190250 3.489495 3.946123 3.412264 2.142368 8 H 3.471459 3.927988 3.444501 2.179778 1.084381 9 H 3.920618 3.370103 2.127169 1.087021 2.170489 10 H 3.506051 2.159426 1.089100 2.160780 3.466751 11 O 2.350607 1.303762 2.388581 3.616855 4.144740 12 H 3.213011 1.904278 2.488187 3.852467 4.654702 13 H 1.092998 2.142928 3.316868 3.720044 3.296865 14 Br 2.011008 2.813471 3.811159 4.166164 3.769436 6 7 8 9 10 6 C 0.000000 7 H 1.085354 0.000000 8 H 2.131092 2.495867 0.000000 9 H 3.377883 4.299000 2.482907 0.000000 10 H 3.950085 5.035009 4.335897 2.460867 0.000000 11 O 3.673276 4.530115 5.228721 4.505244 2.685836 12 H 4.409671 5.343724 5.717890 4.573822 2.369788 13 H 2.168520 2.536717 4.215138 4.794750 4.224610 14 Br 2.785031 3.043038 4.596329 5.159586 4.640912 11 12 13 14 11 O 0.000000 12 H 0.974148 0.000000 13 H 2.569564 3.460380 0.000000 14 Br 3.169168 4.058287 2.514018 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 -0.036642 -0.071456 0.819447 2 6 0 -0.811618 1.054850 0.222324 3 6 0 -2.004206 0.827452 -0.464205 4 6 0 -2.489271 -0.469568 -0.543323 5 6 0 -1.832360 -1.594920 0.047634 6 6 0 -0.660475 -1.410397 0.708005 7 1 0 -0.115642 -2.233834 1.158673 8 1 0 -2.270393 -2.581896 -0.051803 9 1 0 -3.415005 -0.637329 -1.087830 10 1 0 -2.539529 1.656734 -0.924488 11 8 0 -0.267726 2.227901 0.389435 12 1 0 -0.858235 2.956055 0.124755 13 1 0 0.302965 0.176847 1.828237 14 35 0 1.658431 -0.205016 -0.254352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2984529 1.1220741 0.8412896 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 565.5168413949 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= 7.13D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000965 0.000308 -0.002544 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) = -2878.88227108 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 -0.000875932 -0.003195006 0.000666868 2 6 0.002830195 -0.003133390 -0.001604726 3 6 0.000163147 0.001786636 0.001077494 4 6 0.001195289 0.000132255 -0.000725952 5 6 -0.000448044 -0.000153148 0.001389540 6 6 0.000359649 0.000138873 -0.001916239 7 1 0.000605503 0.000031590 -0.000091712 8 1 -0.000042569 0.000172369 0.000160971 9 1 0.000344678 0.000057670 -0.000140358 10 1 0.000526824 -0.000161877 -0.001903961 11 8 -0.005133632 0.006533548 -0.000822605 12 1 -0.000609891 -0.003690787 0.003971439 13 1 0.000281186 0.000419450 -0.000181378 14 35 0.000803596 0.001061817 0.000120620 ------------------------------------------------------------------- Cartesian Forces: Max 0.006533548 RMS 0.001891182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006641330 RMS 0.001278308 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 2 3 4 5 DE= -2.24D-03 DEPred=-2.03D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.4270D+00 5.8061D-01 Trust test= 1.10D+00 RLast= 1.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01255 0.01661 0.01861 0.01896 0.02014 Eigenvalues --- 0.02104 0.02236 0.02351 0.03302 0.05069 Eigenvalues --- 0.07748 0.11852 0.12906 0.15758 0.15997 Eigenvalues --- 0.15998 0.16037 0.16678 0.17943 0.22064 Eigenvalues --- 0.22128 0.24275 0.24851 0.34241 0.34393 Eigenvalues --- 0.34736 0.34924 0.35382 0.35429 0.37519 Eigenvalues --- 0.41525 0.43019 0.46781 0.49921 0.53991 Eigenvalues --- 0.96147 RFO step: Lambda=-8.87175473D-04 EMin= 1.25534424D-02 Quartic linear search produced a step of 0.17288. Iteration 1 RMS(Cart)= 0.01433856 RMS(Int)= 0.00098539 Iteration 2 RMS(Cart)= 0.00109800 RMS(Int)= 0.00002916 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00002904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81925 0.00106 -0.00222 0.00037 -0.00184 2.81741 R2 2.79931 0.00148 0.00021 0.00494 0.00515 2.80447 R3 2.06547 0.00016 -0.00004 0.00060 0.00056 2.06603 R4 3.80026 -0.00129 -0.00297 -0.01443 -0.01740 3.78286 R5 2.63567 0.00135 -0.00461 -0.00254 -0.00714 2.62854 R6 2.46375 0.00664 0.00197 0.01085 0.01281 2.47657 R7 2.62108 0.00085 0.00185 0.00485 0.00670 2.62777 R8 2.05810 -0.00190 0.01138 -0.01641 -0.00503 2.05308 R9 2.70381 -0.00120 -0.00007 -0.00321 -0.00329 2.70052 R10 2.05417 0.00022 0.00005 0.00077 0.00083 2.05500 R11 2.56575 0.00006 0.00005 0.00046 0.00050 2.56626 R12 2.04918 -0.00011 -0.00007 -0.00040 -0.00047 2.04872 R13 2.05102 0.00008 0.00014 0.00042 0.00057 2.05159 R14 1.84087 0.00318 -0.00191 0.00416 0.00225 1.84312 A1 2.01919 0.00081 -0.00241 0.00056 -0.00187 2.01731 A2 1.93832 -0.00014 -0.00133 -0.00178 -0.00318 1.93514 A3 1.84863 0.00018 0.00182 0.00445 0.00625 1.85488 A4 1.98846 -0.00069 -0.00035 -0.00662 -0.00707 1.98139 A5 1.82840 -0.00050 0.00144 -0.00055 0.00092 1.82933 A6 1.81936 0.00034 0.00187 0.00577 0.00765 1.82701 A7 2.11542 -0.00170 0.00507 -0.00002 0.00503 2.12045 A8 1.99463 0.00071 -0.00212 -0.00066 -0.00284 1.99179 A9 2.17304 0.00099 -0.00295 0.00090 -0.00210 2.17094 A10 2.07096 0.00090 -0.00345 -0.00017 -0.00363 2.06733 A11 2.09922 0.00011 0.00434 0.00660 0.01092 2.11014 A12 2.11300 -0.00101 -0.00089 -0.00644 -0.00735 2.10566 A13 2.15480 -0.00007 0.00097 -0.00010 0.00085 2.15564 A14 2.06090 0.00034 -0.00051 0.00226 0.00175 2.06265 A15 2.06747 -0.00027 -0.00045 -0.00214 -0.00258 2.06489 A16 2.08320 0.00060 -0.00054 0.00179 0.00122 2.08442 A17 2.08580 -0.00042 0.00021 -0.00192 -0.00170 2.08410 A18 2.11408 -0.00018 0.00032 0.00018 0.00052 2.11460 A19 2.12106 -0.00055 0.00019 -0.00250 -0.00232 2.11874 A20 2.02987 0.00089 -0.00047 0.00491 0.00445 2.03431 A21 2.13190 -0.00034 0.00025 -0.00236 -0.00211 2.12979 A22 1.96582 0.00179 -0.00658 -0.00276 -0.00933 1.95649 D1 -0.06598 -0.00009 -0.00418 -0.00907 -0.01326 -0.07924 D2 3.08945 -0.00043 -0.00481 -0.02611 -0.03094 3.05851 D3 -2.36769 0.00029 0.00006 0.00182 0.00185 -2.36584 D4 0.78774 -0.00006 -0.00057 -0.01521 -0.01583 0.77191 D5 1.95064 -0.00014 -0.00247 -0.00647 -0.00896 1.94168 D6 -1.17712 -0.00049 -0.00311 -0.02351 -0.02664 -1.20376 D7 0.05122 0.00009 0.00302 0.00418 0.00714 0.05836 D8 -3.11853 0.00014 0.00164 0.00601 0.00760 -3.11093 D9 2.32921 0.00000 -0.00182 -0.00461 -0.00645 2.32276 D10 -0.84054 0.00004 -0.00320 -0.00279 -0.00599 -0.84653 D11 -1.97684 -0.00023 0.00109 -0.00122 -0.00016 -1.97700 D12 1.13659 -0.00018 -0.00029 0.00060 0.00029 1.13689 D13 0.04025 0.00007 0.00260 0.00823 0.01084 0.05108 D14 -3.10370 -0.00004 0.00194 -0.00003 0.00188 -3.10182 D15 -3.11665 0.00045 0.00333 0.02707 0.03039 -3.08625 D16 0.02259 0.00034 0.00266 0.01880 0.02143 0.04402 D17 -2.97509 -0.00350 -0.01821 -0.07967 -0.09794 -3.07303 D18 0.18086 -0.00384 -0.01896 -0.09735 -0.11627 0.06459 D19 0.00356 -0.00005 0.00030 -0.00241 -0.00207 0.00150 D20 -3.13264 -0.00011 0.00002 -0.00736 -0.00730 -3.13994 D21 -3.13566 0.00006 0.00097 0.00590 0.00685 -3.12881 D22 0.01132 0.00000 0.00069 0.00095 0.00161 0.01293 D23 -0.01845 -0.00001 -0.00132 -0.00240 -0.00370 -0.02214 D24 3.13896 -0.00011 -0.00097 -0.00639 -0.00737 3.13159 D25 3.11774 0.00005 -0.00104 0.00258 0.00155 3.11930 D26 -0.00804 -0.00004 -0.00069 -0.00142 -0.00212 -0.01016 D27 -0.01157 0.00001 -0.00054 0.00124 0.00067 -0.01089 D28 -3.12335 -0.00006 0.00093 -0.00080 0.00009 -3.12326 D29 3.11395 0.00010 -0.00090 0.00528 0.00439 3.11834 D30 0.00218 0.00003 0.00058 0.00324 0.00380 0.00597 Item Value Threshold Converged? Maximum Force 0.006641 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.076617 0.001800 NO RMS Displacement 0.014265 0.001200 NO Predicted change in Energy=-4.849138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025835 -0.014635 -0.009514 2 6 0 0.063597 0.049211 1.479548 3 6 0 1.266391 0.023341 2.177681 4 6 0 2.452727 -0.001912 1.452683 5 6 0 2.504749 -0.000976 0.024575 6 6 0 1.347040 -0.000455 -0.685277 7 1 0 1.337234 -0.016614 -1.770766 8 1 0 3.467849 -0.012161 -0.473078 9 1 0 3.390478 -0.023663 2.002880 10 1 0 1.281349 0.033369 3.263973 11 8 0 -1.117016 0.134205 2.042089 12 1 0 -1.055722 0.235895 3.010174 13 1 0 -0.678639 0.717565 -0.413111 14 35 0 -0.767991 -1.792401 -0.474919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490908 0.000000 3 C 2.514804 1.390961 0.000000 4 C 2.833370 2.389828 1.390558 0.000000 5 C 2.479185 2.842303 2.483946 1.429056 0.000000 6 C 1.484062 2.517173 2.864192 2.406952 1.358006 7 H 2.195855 3.491565 3.949285 3.411036 2.141631 8 H 3.473091 3.924978 3.445896 2.176955 1.084134 9 H 3.920539 3.368579 2.131785 1.087459 2.167654 10 H 3.506328 2.160404 1.086441 2.157346 3.462887 11 O 2.353155 1.310543 2.389834 3.620634 4.147990 12 H 3.217304 1.905398 2.475971 3.845978 4.652619 13 H 1.093294 2.140039 3.313200 3.715412 3.292693 14 Br 2.001803 2.811230 3.804198 4.158669 3.764242 6 7 8 9 10 6 C 0.000000 7 H 1.085654 0.000000 8 H 2.131431 2.494702 0.000000 9 H 3.376739 4.296076 2.477193 0.000000 10 H 3.949941 5.035297 4.329943 2.458054 0.000000 11 O 3.678074 4.536954 5.231489 4.510428 2.693571 12 H 4.414236 5.352325 5.714654 4.566257 2.359520 13 H 2.166334 2.538895 4.210637 4.790004 4.222632 14 Br 2.780050 3.043782 4.594736 5.153716 4.638162 11 12 13 14 11 O 0.000000 12 H 0.975338 0.000000 13 H 2.561346 3.477510 0.000000 14 Br 3.188881 4.042604 2.512317 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 -0.030194 -0.066777 0.813497 2 6 0 -0.813858 1.052206 0.216378 3 6 0 -2.000042 0.821948 -0.472625 4 6 0 -2.482265 -0.480334 -0.544555 5 6 0 -1.824976 -1.599203 0.054031 6 6 0 -0.652567 -1.410260 0.712769 7 1 0 -0.109228 -2.232310 1.168468 8 1 0 -2.265384 -2.585798 -0.035515 9 1 0 -3.409142 -0.655615 -1.085611 10 1 0 -2.544370 1.640393 -0.935452 11 8 0 -0.286698 2.236789 0.407141 12 1 0 -0.852686 2.950686 0.058868 13 1 0 0.301577 0.185811 1.824150 14 35 0 1.657035 -0.202942 -0.255114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2887338 1.1244522 0.8421776 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 565.6311120203 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= 7.16D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001057 0.000064 -0.001616 Ang= 0.22 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) = -2878.88290418 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 0.000913182 -0.000043702 -0.000551793 2 6 -0.005142837 -0.001044028 0.001135463 3 6 0.005360996 0.000455671 -0.001454984 4 6 -0.000366844 0.000036657 0.001041432 5 6 -0.000444407 -0.000125155 0.000697681 6 6 -0.000026091 -0.000018423 -0.000994607 7 1 0.000118383 0.000049707 0.000154429 8 1 0.000071174 -0.000020575 -0.000078566 9 1 -0.000106117 0.000165631 0.000024742 10 1 -0.000294929 -0.000064723 -0.000144701 11 8 0.001348157 0.002761399 -0.001980366 12 1 -0.001368689 -0.001806895 0.002379187 13 1 -0.000008984 0.000097678 -0.000274677 14 35 -0.000052994 -0.000443242 0.000046762 ------------------------------------------------------------------- Cartesian Forces: Max 0.005360996 RMS 0.001452397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003465178 RMS 0.000829658 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.33D-04 DEPred=-4.85D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.4270D+00 5.0508D-01 Trust test= 1.31D+00 RLast= 1.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01237 0.01641 0.01788 0.01900 0.02003 Eigenvalues --- 0.02098 0.02211 0.02277 0.02486 0.05121 Eigenvalues --- 0.07736 0.11757 0.13197 0.15992 0.15999 Eigenvalues --- 0.16004 0.16098 0.16755 0.17971 0.22058 Eigenvalues --- 0.22256 0.24301 0.25201 0.34229 0.34283 Eigenvalues --- 0.34911 0.35188 0.35384 0.35428 0.38380 Eigenvalues --- 0.41997 0.42972 0.48660 0.51107 0.53854 Eigenvalues --- 0.95466 RFO step: Lambda=-2.06520238D-04 EMin= 1.23669945D-02 Quartic linear search produced a step of 0.44537. Iteration 1 RMS(Cart)= 0.01137267 RMS(Int)= 0.00047973 Iteration 2 RMS(Cart)= 0.00051279 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81741 0.00125 -0.00082 0.00279 0.00198 2.81938 R2 2.80447 0.00034 0.00230 -0.00017 0.00213 2.80660 R3 2.06603 0.00017 0.00025 0.00053 0.00078 2.06681 R4 3.78286 0.00041 -0.00775 0.00668 -0.00107 3.78179 R5 2.62854 0.00347 -0.00318 0.00704 0.00386 2.63239 R6 2.47657 0.00025 0.00571 -0.00141 0.00430 2.48086 R7 2.62777 -0.00145 0.00298 -0.00417 -0.00119 2.62658 R8 2.05308 -0.00015 -0.00224 0.00485 0.00261 2.05569 R9 2.70052 -0.00027 -0.00147 -0.00033 -0.00180 2.69873 R10 2.05500 -0.00008 0.00037 -0.00050 -0.00013 2.05487 R11 2.56626 0.00022 0.00022 0.00062 0.00084 2.56710 R12 2.04872 0.00010 -0.00021 0.00048 0.00027 2.04899 R13 2.05159 -0.00016 0.00025 -0.00062 -0.00037 2.05122 R14 1.84312 0.00209 0.00100 0.00252 0.00352 1.84664 A1 2.01731 0.00057 -0.00083 0.00169 0.00085 2.01816 A2 1.93514 0.00002 -0.00141 0.00236 0.00092 1.93607 A3 1.85488 -0.00034 0.00278 -0.00408 -0.00129 1.85359 A4 1.98139 -0.00034 -0.00315 -0.00022 -0.00338 1.97801 A5 1.82933 -0.00014 0.00041 -0.00086 -0.00045 1.82887 A6 1.82701 0.00017 0.00340 0.00035 0.00376 1.83076 A7 2.12045 -0.00205 0.00224 -0.00601 -0.00379 2.11665 A8 1.99179 0.00020 -0.00126 -0.00092 -0.00221 1.98958 A9 2.17094 0.00185 -0.00094 0.00694 0.00598 2.17691 A10 2.06733 0.00120 -0.00162 0.00464 0.00302 2.07035 A11 2.11014 -0.00090 0.00486 -0.00542 -0.00057 2.10957 A12 2.10566 -0.00031 -0.00327 0.00076 -0.00252 2.10314 A13 2.15564 -0.00020 0.00038 -0.00154 -0.00117 2.15447 A14 2.06265 0.00003 0.00078 -0.00049 0.00029 2.06295 A15 2.06489 0.00018 -0.00115 0.00203 0.00088 2.06577 A16 2.08442 0.00051 0.00055 0.00097 0.00150 2.08592 A17 2.08410 -0.00021 -0.00076 0.00007 -0.00068 2.08342 A18 2.11460 -0.00029 0.00023 -0.00104 -0.00081 2.11379 A19 2.11874 -0.00003 -0.00103 0.00027 -0.00077 2.11797 A20 2.03431 0.00013 0.00198 -0.00065 0.00133 2.03564 A21 2.12979 -0.00011 -0.00094 0.00036 -0.00058 2.12921 A22 1.95649 0.00268 -0.00416 0.01320 0.00905 1.96553 D1 -0.07924 0.00009 -0.00591 -0.00037 -0.00628 -0.08552 D2 3.05851 0.00002 -0.01378 0.00295 -0.01082 3.04769 D3 -2.36584 0.00003 0.00082 -0.00390 -0.00308 -2.36892 D4 0.77191 -0.00004 -0.00705 -0.00058 -0.00762 0.76429 D5 1.94168 0.00000 -0.00399 -0.00325 -0.00724 1.93444 D6 -1.20376 -0.00007 -0.01186 0.00008 -0.01178 -1.21554 D7 0.05836 -0.00007 0.00318 -0.00053 0.00265 0.06101 D8 -3.11093 -0.00008 0.00338 -0.00140 0.00198 -3.10895 D9 2.32276 0.00018 -0.00287 0.00436 0.00150 2.32426 D10 -0.84653 0.00017 -0.00267 0.00349 0.00083 -0.84570 D11 -1.97700 0.00014 -0.00007 0.00416 0.00409 -1.97292 D12 1.13689 0.00013 0.00013 0.00329 0.00342 1.14031 D13 0.05108 0.00004 0.00483 0.00307 0.00790 0.05898 D14 -3.10182 -0.00004 0.00084 0.00111 0.00192 -3.09991 D15 -3.08625 0.00012 0.01354 -0.00059 0.01297 -3.07328 D16 0.04402 0.00004 0.00954 -0.00255 0.00698 0.05101 D17 -3.07303 -0.00173 -0.04362 -0.02583 -0.06946 3.14070 D18 0.06459 -0.00181 -0.05178 -0.02243 -0.07420 -0.00961 D19 0.00150 -0.00015 -0.00092 -0.00494 -0.00586 -0.00436 D20 -3.13994 -0.00014 -0.00325 -0.00576 -0.00900 3.13424 D21 -3.12881 -0.00006 0.00305 -0.00294 0.00009 -3.12872 D22 0.01293 -0.00005 0.00072 -0.00375 -0.00305 0.00988 D23 -0.02214 0.00005 -0.00165 0.00373 0.00208 -0.02007 D24 3.13159 0.00008 -0.00328 0.00336 0.00008 3.13167 D25 3.11930 0.00004 0.00069 0.00454 0.00523 3.12452 D26 -0.01016 0.00007 -0.00094 0.00418 0.00323 -0.00692 D27 -0.01089 0.00008 0.00030 -0.00081 -0.00051 -0.01140 D28 -3.12326 0.00009 0.00004 0.00013 0.00017 -3.12309 D29 3.11834 0.00005 0.00195 -0.00042 0.00152 3.11987 D30 0.00597 0.00005 0.00169 0.00051 0.00220 0.00817 Item Value Threshold Converged? Maximum Force 0.003465 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.065853 0.001800 NO RMS Displacement 0.011449 0.001200 NO Predicted change in Energy=-1.703618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025686 -0.012254 -0.009380 2 6 0 0.062994 0.056957 1.480501 3 6 0 1.269534 0.024716 2.175972 4 6 0 2.455270 -0.002185 1.451263 5 6 0 2.505477 -0.003782 0.024041 6 6 0 1.347575 -0.001704 -0.686343 7 1 0 1.338639 -0.019835 -1.771614 8 1 0 3.468417 -0.016223 -0.474203 9 1 0 3.393222 -0.020229 2.001115 10 1 0 1.287337 0.036738 3.263582 11 8 0 -1.120301 0.158026 2.040039 12 1 0 -1.072478 0.201047 3.015120 13 1 0 -0.675656 0.721282 -0.417112 14 35 0 -0.767834 -1.791786 -0.466045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491954 0.000000 3 C 2.514813 1.393003 0.000000 4 C 2.834864 2.393185 1.389927 0.000000 5 C 2.480031 2.844413 2.481768 1.428105 0.000000 6 C 1.485187 2.519683 2.863501 2.407561 1.358451 7 H 2.197583 3.494198 3.948442 3.410881 2.141529 8 H 3.473971 3.927229 3.443863 2.175795 1.084276 9 H 3.922046 3.371559 2.131348 1.087390 2.167298 10 H 3.508054 2.163054 1.087823 2.156405 3.461233 11 O 2.354230 1.312816 2.397407 3.627262 4.151710 12 H 3.224757 1.914449 2.494049 3.864189 4.668005 13 H 1.093709 2.141930 3.315576 3.717112 3.292406 14 Br 2.001238 2.810190 3.798790 4.155374 3.761875 6 7 8 9 10 6 C 0.000000 7 H 1.085459 0.000000 8 H 2.131475 2.493841 0.000000 9 H 3.377491 4.295904 2.476463 0.000000 10 H 3.950572 5.035775 4.327927 2.455976 0.000000 11 O 3.680908 4.539463 5.235276 4.517209 2.703422 12 H 4.427030 5.364242 5.730821 4.584718 2.378540 13 H 2.165330 2.537974 4.209573 4.790973 4.227227 14 Br 2.779906 3.046563 4.593312 5.151667 4.634366 11 12 13 14 11 O 0.000000 12 H 0.977201 0.000000 13 H 2.559796 3.494042 0.000000 14 Br 3.194755 4.022774 2.515234 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 -0.029540 -0.064942 0.814969 2 6 0 -0.811254 1.055790 0.215964 3 6 0 -1.995679 0.821103 -0.478672 4 6 0 -2.481402 -0.479434 -0.546289 5 6 0 -1.826687 -1.596401 0.056387 6 6 0 -0.654731 -1.408576 0.717166 7 1 0 -0.114616 -2.231102 1.175365 8 1 0 -2.269522 -2.582372 -0.029720 9 1 0 -3.410139 -0.653728 -1.084327 10 1 0 -2.540205 1.638832 -0.945756 11 8 0 -0.284746 2.241405 0.417437 12 1 0 -0.811980 2.959808 0.016385 13 1 0 0.301088 0.186373 1.826762 14 35 0 1.654831 -0.206123 -0.256439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2808063 1.1255009 0.8428537 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 565.4708580470 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= 7.18D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000535 0.000003 0.000867 Ang= 0.12 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) = -2878.88311323 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 0.001162899 0.001157545 -0.000700204 2 6 -0.005329915 -0.000538845 0.002100945 3 6 0.003005526 0.000066757 0.000287239 4 6 -0.000678194 0.000041020 0.000888633 5 6 -0.000296205 -0.000064631 -0.000329768 6 6 0.000002826 -0.000267783 0.000050996 7 1 -0.000025496 0.000137102 0.000046086 8 1 -0.000011654 -0.000045729 -0.000100249 9 1 -0.000110321 0.000062478 0.000051320 10 1 -0.000497050 0.000027703 -0.001065850 11 8 0.003465960 0.000586264 -0.001556829 12 1 -0.000441560 -0.000525218 0.000374999 13 1 -0.000148091 -0.000296128 -0.000177507 14 35 -0.000098726 -0.000340535 0.000130190 ------------------------------------------------------------------- Cartesian Forces: Max 0.005329915 RMS 0.001234940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003226454 RMS 0.000539424 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.09D-04 DEPred=-1.70D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.4270D+00 3.2177D-01 Trust test= 1.23D+00 RLast= 1.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01173 0.01638 0.01710 0.01900 0.01982 Eigenvalues --- 0.02092 0.02126 0.02244 0.02502 0.05160 Eigenvalues --- 0.07743 0.11746 0.13200 0.15935 0.15995 Eigenvalues --- 0.16000 0.16176 0.16786 0.17595 0.21995 Eigenvalues --- 0.22229 0.23339 0.25076 0.34254 0.34360 Eigenvalues --- 0.34913 0.35086 0.35384 0.35429 0.38406 Eigenvalues --- 0.41748 0.43207 0.46552 0.49956 0.52895 Eigenvalues --- 1.03268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.92444759D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29374 -0.29374 Iteration 1 RMS(Cart)= 0.00449462 RMS(Int)= 0.00006492 Iteration 2 RMS(Cart)= 0.00006840 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81938 0.00068 0.00058 0.00139 0.00197 2.82136 R2 2.80660 -0.00027 0.00062 -0.00111 -0.00048 2.80611 R3 2.06681 -0.00004 0.00023 -0.00024 -0.00001 2.06680 R4 3.78179 0.00031 -0.00031 0.00191 0.00160 3.78339 R5 2.63239 0.00134 0.00113 0.00159 0.00272 2.63512 R6 2.48086 -0.00323 0.00126 -0.00395 -0.00269 2.47817 R7 2.62658 -0.00101 -0.00035 -0.00173 -0.00208 2.62450 R8 2.05569 -0.00107 0.00077 -0.00290 -0.00214 2.05355 R9 2.69873 0.00037 -0.00053 0.00088 0.00035 2.69908 R10 2.05487 -0.00007 -0.00004 -0.00015 -0.00019 2.05468 R11 2.56710 -0.00025 0.00025 -0.00070 -0.00045 2.56665 R12 2.04899 0.00004 0.00008 0.00004 0.00012 2.04910 R13 2.05122 -0.00005 -0.00011 -0.00004 -0.00015 2.05107 R14 1.84664 0.00033 0.00103 -0.00001 0.00102 1.84766 A1 2.01816 0.00033 0.00025 0.00160 0.00185 2.02001 A2 1.93607 0.00007 0.00027 0.00263 0.00289 1.93895 A3 1.85359 -0.00044 -0.00038 -0.00413 -0.00451 1.84908 A4 1.97801 -0.00005 -0.00099 0.00192 0.00092 1.97893 A5 1.82887 0.00000 -0.00013 -0.00138 -0.00152 1.82735 A6 1.83076 0.00001 0.00110 -0.00187 -0.00076 1.83000 A7 2.11665 -0.00091 -0.00111 -0.00255 -0.00366 2.11299 A8 1.98958 0.00036 -0.00065 0.00198 0.00133 1.99091 A9 2.17691 0.00055 0.00176 0.00054 0.00229 2.17920 A10 2.07035 0.00045 0.00089 0.00133 0.00222 2.07257 A11 2.10957 -0.00072 -0.00017 -0.00388 -0.00405 2.10552 A12 2.10314 0.00026 -0.00074 0.00252 0.00178 2.10492 A13 2.15447 -0.00001 -0.00034 0.00009 -0.00026 2.15421 A14 2.06295 -0.00009 0.00009 -0.00062 -0.00053 2.06242 A15 2.06577 0.00011 0.00026 0.00053 0.00078 2.06655 A16 2.08592 0.00010 0.00044 -0.00016 0.00028 2.08620 A17 2.08342 0.00005 -0.00020 0.00077 0.00057 2.08399 A18 2.11379 -0.00015 -0.00024 -0.00060 -0.00084 2.11295 A19 2.11797 0.00005 -0.00023 -0.00014 -0.00036 2.11761 A20 2.03564 -0.00005 0.00039 -0.00009 0.00030 2.03594 A21 2.12921 0.00000 -0.00017 0.00027 0.00010 2.12930 A22 1.96553 0.00078 0.00266 0.00159 0.00425 1.96978 D1 -0.08552 0.00018 -0.00184 0.00276 0.00092 -0.08460 D2 3.04769 0.00009 -0.00318 -0.00056 -0.00373 3.04396 D3 -2.36892 -0.00011 -0.00091 -0.00402 -0.00493 -2.37385 D4 0.76429 -0.00021 -0.00224 -0.00734 -0.00958 0.75471 D5 1.93444 0.00008 -0.00213 -0.00085 -0.00297 1.93147 D6 -1.21554 -0.00002 -0.00346 -0.00417 -0.00762 -1.22316 D7 0.06101 -0.00016 0.00078 -0.00123 -0.00045 0.06056 D8 -3.10895 -0.00014 0.00058 0.00042 0.00100 -3.10796 D9 2.32426 0.00021 0.00044 0.00604 0.00649 2.33075 D10 -0.84570 0.00023 0.00024 0.00769 0.00794 -0.83777 D11 -1.97292 0.00020 0.00120 0.00393 0.00513 -1.96779 D12 1.14031 0.00022 0.00100 0.00557 0.00658 1.14688 D13 0.05898 -0.00007 0.00232 -0.00200 0.00032 0.05931 D14 -3.09991 -0.00010 0.00056 -0.00310 -0.00253 -3.10244 D15 -3.07328 0.00004 0.00381 0.00169 0.00551 -3.06778 D16 0.05101 0.00001 0.00205 0.00059 0.00265 0.05366 D17 3.14070 -0.00043 -0.02040 -0.00257 -0.02296 3.11774 D18 -0.00961 -0.00053 -0.02180 -0.00604 -0.02785 -0.03746 D19 -0.00436 -0.00008 -0.00172 -0.00042 -0.00214 -0.00650 D20 3.13424 -0.00004 -0.00264 -0.00052 -0.00317 3.13107 D21 -3.12872 -0.00004 0.00003 0.00074 0.00077 -3.12795 D22 0.00988 0.00000 -0.00090 0.00064 -0.00026 0.00962 D23 -0.02007 0.00005 0.00061 0.00180 0.00241 -0.01766 D24 3.13167 0.00009 0.00002 0.00104 0.00106 3.13273 D25 3.12452 0.00001 0.00153 0.00191 0.00344 3.12797 D26 -0.00692 0.00005 0.00095 0.00115 0.00210 -0.00483 D27 -0.01140 0.00008 -0.00015 -0.00083 -0.00098 -0.01238 D28 -3.12309 0.00006 0.00005 -0.00256 -0.00251 -3.12560 D29 3.11987 0.00004 0.00045 -0.00005 0.00040 3.12027 D30 0.00817 0.00002 0.00065 -0.00178 -0.00113 0.00704 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.023236 0.001800 NO RMS Displacement 0.004503 0.001200 NO Predicted change in Energy=-3.429780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026515 -0.009071 -0.009444 2 6 0 0.061769 0.059223 1.481575 3 6 0 1.271039 0.024660 2.175078 4 6 0 2.455819 -0.002972 1.450945 5 6 0 2.505643 -0.005687 0.023525 6 6 0 1.347960 -0.001138 -0.686749 7 1 0 1.338916 -0.017689 -1.771963 8 1 0 3.468204 -0.019667 -0.475547 9 1 0 3.393421 -0.019733 2.001239 10 1 0 1.286919 0.038273 3.261569 11 8 0 -1.119816 0.166891 2.040159 12 1 0 -1.077713 0.188751 3.016749 13 1 0 -0.676311 0.721215 -0.420419 14 35 0 -0.764484 -1.792288 -0.459780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492998 0.000000 3 C 2.514382 1.394445 0.000000 4 C 2.834482 2.395054 1.388826 0.000000 5 C 2.479350 2.846514 2.480796 1.428291 0.000000 6 C 1.484932 2.521817 2.862977 2.407714 1.358212 7 H 2.197486 3.496074 3.947852 3.410986 2.141302 8 H 3.473123 3.929421 3.443155 2.176367 1.084340 9 H 3.921609 3.372862 2.129953 1.087292 2.167879 10 H 3.505765 2.160975 1.086692 2.155549 3.460079 11 O 2.354976 1.311392 2.398878 3.627835 4.152173 12 H 3.227429 1.916235 2.500394 3.869670 4.673075 13 H 1.093701 2.144896 3.318730 3.719770 3.293980 14 Br 2.002085 2.807071 3.793037 4.150045 3.757560 6 7 8 9 10 6 C 0.000000 7 H 1.085378 0.000000 8 H 2.130817 2.492903 0.000000 9 H 3.377801 4.296284 2.477915 0.000000 10 H 3.948987 5.034112 4.327517 2.455432 0.000000 11 O 3.681600 4.540012 5.235791 4.517261 2.701991 12 H 4.431235 5.367912 5.736282 4.589746 2.382030 13 H 2.165733 2.536491 4.210575 4.793345 4.228206 14 Br 2.778877 3.048822 4.588908 5.146528 4.626841 11 12 13 14 11 O 0.000000 12 H 0.977741 0.000000 13 H 2.560941 3.501253 0.000000 14 Br 3.195988 4.013588 2.515357 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 -0.030104 -0.064558 0.818434 2 6 0 -0.808214 1.058197 0.215933 3 6 0 -1.991999 0.820319 -0.481593 4 6 0 -2.478643 -0.478755 -0.548089 5 6 0 -1.825211 -1.595659 0.056533 6 6 0 -0.655215 -1.407924 0.720312 7 1 0 -0.117493 -2.230013 1.181908 8 1 0 -2.267846 -2.581822 -0.029199 9 1 0 -3.407608 -0.651949 -1.085891 10 1 0 -2.533758 1.638597 -0.948305 11 8 0 -0.284412 2.242742 0.421442 12 1 0 -0.796171 2.962378 0.001674 13 1 0 0.303969 0.185990 1.829277 14 35 0 1.652301 -0.207281 -0.257434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2764359 1.1277131 0.8443431 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 565.6005085908 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= 7.17D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 0.000013 0.000328 Ang= 0.04 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) = -2878.88315944 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 0.000521375 0.000967027 -0.000366350 2 6 -0.002943978 0.000056183 0.001057621 3 6 0.001056937 -0.000105914 0.000140513 4 6 -0.000346424 -0.000003084 0.000469117 5 6 -0.000035741 -0.000055180 -0.000361819 6 6 -0.000049920 -0.000105221 0.000282237 7 1 -0.000055051 0.000090385 0.000003052 8 1 -0.000003939 -0.000034530 0.000001562 9 1 -0.000018790 0.000036191 0.000011897 10 1 -0.000189241 -0.000001171 -0.000254615 11 8 0.002398714 -0.000122919 -0.000894894 12 1 -0.000097781 -0.000072801 -0.000148424 13 1 -0.000102022 -0.000266272 -0.000009365 14 35 -0.000134137 -0.000382694 0.000069468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002943978 RMS 0.000686931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002535103 RMS 0.000340029 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 4 5 6 7 8 DE= -4.62D-05 DEPred=-3.43D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 1.4270D+00 1.3077D-01 Trust test= 1.35D+00 RLast= 4.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01028 0.01655 0.01772 0.01898 0.01974 Eigenvalues --- 0.02109 0.02211 0.02240 0.02478 0.04706 Eigenvalues --- 0.07741 0.11837 0.12775 0.15273 0.15999 Eigenvalues --- 0.16025 0.16073 0.16545 0.17770 0.22022 Eigenvalues --- 0.22155 0.23124 0.25209 0.34229 0.34464 Eigenvalues --- 0.34886 0.34915 0.35385 0.35431 0.38804 Eigenvalues --- 0.41252 0.43042 0.44780 0.49961 0.53343 Eigenvalues --- 0.96750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.08784312D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79898 -0.97847 0.17949 Iteration 1 RMS(Cart)= 0.00356131 RMS(Int)= 0.00001477 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82136 0.00008 0.00122 -0.00052 0.00070 2.82206 R2 2.80611 -0.00023 -0.00077 -0.00023 -0.00099 2.80512 R3 2.06680 -0.00011 -0.00015 -0.00036 -0.00051 2.06629 R4 3.78339 0.00038 0.00147 0.00345 0.00492 3.78831 R5 2.63512 0.00048 0.00148 0.00080 0.00229 2.63741 R6 2.47817 -0.00254 -0.00292 -0.00151 -0.00443 2.47374 R7 2.62450 -0.00041 -0.00145 -0.00019 -0.00164 2.62286 R8 2.05355 -0.00026 -0.00218 0.00112 -0.00105 2.05250 R9 2.69908 0.00029 0.00060 0.00021 0.00081 2.69989 R10 2.05468 -0.00001 -0.00012 0.00010 -0.00003 2.05466 R11 2.56665 -0.00008 -0.00051 0.00028 -0.00024 2.56641 R12 2.04910 0.00000 0.00005 -0.00006 -0.00002 2.04909 R13 2.05107 0.00000 -0.00006 0.00002 -0.00003 2.05103 R14 1.84766 -0.00015 0.00019 -0.00014 0.00005 1.84771 A1 2.02001 0.00003 0.00132 -0.00059 0.00073 2.02074 A2 1.93895 0.00004 0.00214 0.00032 0.00244 1.94139 A3 1.84908 -0.00027 -0.00337 -0.00157 -0.00495 1.84414 A4 1.97893 0.00010 0.00134 0.00159 0.00292 1.98185 A5 1.82735 0.00008 -0.00113 -0.00006 -0.00119 1.82616 A6 1.83000 -0.00001 -0.00128 0.00006 -0.00121 1.82879 A7 2.11299 -0.00014 -0.00225 0.00033 -0.00191 2.11108 A8 1.99091 0.00005 0.00146 -0.00049 0.00097 1.99187 A9 2.17920 0.00009 0.00076 0.00020 0.00096 2.18016 A10 2.07257 0.00006 0.00123 -0.00004 0.00119 2.07376 A11 2.10552 -0.00022 -0.00313 0.00030 -0.00283 2.10269 A12 2.10492 0.00016 0.00188 -0.00025 0.00162 2.10654 A13 2.15421 -0.00003 0.00001 -0.00036 -0.00035 2.15386 A14 2.06242 0.00000 -0.00048 0.00051 0.00003 2.06245 A15 2.06655 0.00003 0.00047 -0.00016 0.00031 2.06687 A16 2.08620 -0.00002 -0.00005 -0.00003 -0.00008 2.08612 A17 2.08399 0.00001 0.00058 -0.00046 0.00011 2.08411 A18 2.11295 0.00000 -0.00053 0.00049 -0.00003 2.11292 A19 2.11761 0.00010 -0.00015 0.00045 0.00030 2.11792 A20 2.03594 -0.00011 0.00000 -0.00048 -0.00048 2.03546 A21 2.12930 0.00001 0.00018 -0.00001 0.00017 2.12948 A22 1.96978 0.00015 0.00177 0.00099 0.00276 1.97254 D1 -0.08460 0.00007 0.00186 -0.00373 -0.00187 -0.08647 D2 3.04396 0.00008 -0.00104 -0.00019 -0.00123 3.04273 D3 -2.37385 -0.00014 -0.00338 -0.00580 -0.00920 -2.38305 D4 0.75471 -0.00013 -0.00628 -0.00227 -0.00856 0.74615 D5 1.93147 0.00000 -0.00108 -0.00518 -0.00625 1.92522 D6 -1.22316 0.00001 -0.00397 -0.00164 -0.00561 -1.22877 D7 0.06056 -0.00007 -0.00084 0.00307 0.00223 0.06279 D8 -3.10796 -0.00008 0.00044 0.00151 0.00195 -3.10601 D9 2.33075 0.00011 0.00491 0.00455 0.00947 2.34022 D10 -0.83777 0.00010 0.00619 0.00299 0.00919 -0.82858 D11 -1.96779 0.00019 0.00336 0.00536 0.00872 -1.95907 D12 1.14688 0.00018 0.00464 0.00379 0.00843 1.15532 D13 0.05931 -0.00001 -0.00116 0.00252 0.00136 0.06067 D14 -3.10244 -0.00002 -0.00237 0.00259 0.00023 -3.10221 D15 -3.06778 -0.00002 0.00207 -0.00141 0.00065 -3.06713 D16 0.05366 -0.00003 0.00086 -0.00134 -0.00048 0.05318 D17 3.11774 -0.00006 -0.00588 -0.00266 -0.00853 3.10920 D18 -0.03746 -0.00006 -0.00893 0.00104 -0.00789 -0.04535 D19 -0.00650 -0.00004 -0.00066 -0.00043 -0.00109 -0.00759 D20 3.13107 -0.00002 -0.00092 -0.00131 -0.00223 3.12884 D21 -3.12795 -0.00003 0.00060 -0.00051 0.00009 -3.12785 D22 0.00962 -0.00001 0.00034 -0.00139 -0.00104 0.00858 D23 -0.01766 0.00002 0.00155 -0.00022 0.00133 -0.01633 D24 3.13273 0.00005 0.00083 -0.00003 0.00081 3.13354 D25 3.12797 0.00000 0.00181 0.00065 0.00247 3.13044 D26 -0.00483 0.00003 0.00110 0.00085 0.00195 -0.00288 D27 -0.01238 0.00004 -0.00069 -0.00122 -0.00191 -0.01428 D28 -3.12560 0.00004 -0.00203 0.00043 -0.00160 -3.12720 D29 3.12027 0.00001 0.00005 -0.00142 -0.00138 3.11889 D30 0.00704 0.00001 -0.00130 0.00023 -0.00107 0.00597 Item Value Threshold Converged? Maximum Force 0.002535 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.013762 0.001800 NO RMS Displacement 0.003565 0.001200 NO Predicted change in Energy=-1.165340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026857 -0.005715 -0.009904 2 6 0 0.060885 0.062044 1.481540 3 6 0 1.271782 0.024031 2.174459 4 6 0 2.455953 -0.004712 1.451040 5 6 0 2.505623 -0.006569 0.023185 6 6 0 1.347927 0.001569 -0.686795 7 1 0 1.338462 -0.012728 -1.772021 8 1 0 3.468029 -0.022283 -0.476114 9 1 0 3.393431 -0.021996 2.001500 10 1 0 1.285657 0.037040 3.260427 11 8 0 -1.118353 0.171541 2.039228 12 1 0 -1.079482 0.185505 3.016122 13 1 0 -0.679847 0.719076 -0.423232 14 35 0 -0.759043 -1.796036 -0.452498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493370 0.000000 3 C 2.514392 1.395656 0.000000 4 C 2.834584 2.396192 1.387956 0.000000 5 C 2.478987 2.847498 2.480177 1.428719 0.000000 6 C 1.484406 2.522263 2.862356 2.407925 1.358086 7 H 2.196682 3.496205 3.947215 3.411300 2.141277 8 H 3.472649 3.930414 3.442555 2.176817 1.084331 9 H 3.921713 3.373912 2.129185 1.087277 2.168449 10 H 3.504494 2.159892 1.086134 2.155277 3.459762 11 O 2.354118 1.309049 2.398498 3.626665 4.150826 12 H 3.227597 1.915887 2.502582 3.871042 4.674135 13 H 1.093431 2.146748 3.322641 3.724246 3.297433 14 Br 2.004689 2.804505 3.786529 4.143489 3.753200 6 7 8 9 10 6 C 0.000000 7 H 1.085361 0.000000 8 H 2.130678 2.492894 0.000000 9 H 3.378103 4.296794 2.478737 0.000000 10 H 3.947873 5.032971 4.327587 2.455829 0.000000 11 O 3.680032 4.538229 5.234446 4.516091 2.699756 12 H 4.431449 5.367687 5.737487 4.591238 2.382354 13 H 2.167060 2.535418 4.213940 4.797928 4.230570 14 Br 2.779497 3.053008 4.584202 5.139297 4.618093 11 12 13 14 11 O 0.000000 12 H 0.977766 0.000000 13 H 2.560428 3.503364 0.000000 14 Br 3.195178 4.007556 2.516529 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 -0.031159 -0.063907 0.823962 2 6 0 -0.805799 1.059820 0.217888 3 6 0 -1.987390 0.820155 -0.485147 4 6 0 -2.474569 -0.477769 -0.552023 5 6 0 -1.823776 -1.594601 0.056578 6 6 0 -0.657036 -1.406321 0.725658 7 1 0 -0.122044 -2.227692 1.191641 8 1 0 -2.266138 -2.580792 -0.030119 9 1 0 -3.402219 -0.650632 -1.092166 10 1 0 -2.525250 1.639105 -0.953884 11 8 0 -0.283414 2.242261 0.424180 12 1 0 -0.787315 2.962774 -0.003572 13 1 0 0.307572 0.187413 1.832769 14 35 0 1.649745 -0.208358 -0.258846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2726204 1.1298389 0.8462939 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 565.7447477606 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= 7.18D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 0.000099 0.000347 Ang= 0.05 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) = -2878.88317622 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000068173 0.000384198 -0.000036787 2 6 -0.000346424 -0.000059993 0.000120405 3 6 -0.000177278 -0.000096706 -0.000005573 4 6 -0.000059196 0.000064708 0.000098391 5 6 -0.000044550 -0.000038364 -0.000189657 6 6 0.000009945 -0.000089307 0.000096169 7 1 0.000004918 0.000054124 -0.000014032 8 1 -0.000001086 0.000009114 0.000013483 9 1 -0.000002060 -0.000029648 -0.000013012 10 1 0.000022222 -0.000005088 0.000154094 11 8 0.000496338 -0.000087545 -0.000106845 12 1 0.000050048 0.000065628 -0.000158275 13 1 -0.000066616 -0.000161341 -0.000008620 14 35 0.000045568 -0.000009779 0.000050258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496338 RMS 0.000135217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608638 RMS 0.000094973 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 4 5 6 7 8 9 DE= -1.68D-05 DEPred=-1.17D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 1.4270D+00 8.7635D-02 Trust test= 1.44D+00 RLast= 2.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00854 0.01643 0.01764 0.01910 0.01981 Eigenvalues --- 0.02098 0.02214 0.02261 0.02559 0.04099 Eigenvalues --- 0.07686 0.11828 0.12901 0.15703 0.16000 Eigenvalues --- 0.16031 0.16152 0.16452 0.17855 0.22071 Eigenvalues --- 0.22349 0.23834 0.25427 0.34072 0.34319 Eigenvalues --- 0.34913 0.35136 0.35392 0.35441 0.40771 Eigenvalues --- 0.42048 0.42750 0.45818 0.50327 0.53876 Eigenvalues --- 0.82484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.07182857D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23097 -0.19155 -0.09944 0.06001 Iteration 1 RMS(Cart)= 0.00228439 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82206 -0.00006 0.00012 -0.00008 0.00004 2.82210 R2 2.80512 -0.00008 -0.00038 -0.00005 -0.00043 2.80469 R3 2.06629 -0.00006 -0.00017 -0.00013 -0.00029 2.06599 R4 3.78831 -0.00002 0.00126 -0.00051 0.00075 3.78906 R5 2.63741 -0.00011 0.00040 -0.00006 0.00034 2.63775 R6 2.47374 -0.00061 -0.00139 -0.00013 -0.00152 2.47223 R7 2.62286 0.00000 -0.00039 0.00004 -0.00035 2.62251 R8 2.05250 0.00015 -0.00048 0.00065 0.00017 2.05267 R9 2.69989 0.00014 0.00031 0.00020 0.00051 2.70039 R10 2.05466 -0.00001 -0.00001 -0.00003 -0.00003 2.05462 R11 2.56641 -0.00009 -0.00012 -0.00012 -0.00024 2.56617 R12 2.04909 -0.00001 -0.00002 -0.00001 -0.00002 2.04906 R13 2.05103 0.00001 0.00001 0.00003 0.00003 2.05107 R14 1.84771 -0.00015 -0.00016 -0.00005 -0.00021 1.84750 A1 2.02074 0.00000 0.00019 0.00004 0.00022 2.02096 A2 1.94139 0.00003 0.00062 0.00068 0.00129 1.94269 A3 1.84414 -0.00009 -0.00124 -0.00089 -0.00213 1.84200 A4 1.98185 0.00006 0.00091 0.00079 0.00169 1.98354 A5 1.82616 0.00000 -0.00031 -0.00066 -0.00097 1.82520 A6 1.82879 -0.00001 -0.00054 -0.00026 -0.00080 1.82800 A7 2.11108 0.00012 -0.00036 0.00023 -0.00013 2.11095 A8 1.99187 -0.00001 0.00041 -0.00010 0.00031 1.99219 A9 2.18016 -0.00011 -0.00005 -0.00014 -0.00018 2.17998 A10 2.07376 -0.00012 0.00018 -0.00037 -0.00019 2.07357 A11 2.10269 0.00008 -0.00078 0.00060 -0.00018 2.10250 A12 2.10654 0.00003 0.00060 -0.00024 0.00036 2.10690 A13 2.15386 0.00003 -0.00002 0.00010 0.00008 2.15394 A14 2.06245 0.00000 -0.00003 0.00009 0.00006 2.06251 A15 2.06687 -0.00003 0.00005 -0.00019 -0.00014 2.06673 A16 2.08612 -0.00001 -0.00010 0.00011 0.00002 2.08614 A17 2.08411 0.00000 0.00009 -0.00014 -0.00005 2.08405 A18 2.11292 0.00001 0.00001 0.00003 0.00004 2.11296 A19 2.11792 -0.00002 0.00010 -0.00022 -0.00012 2.11780 A20 2.03546 0.00001 -0.00018 0.00024 0.00006 2.03552 A21 2.12948 0.00001 0.00008 -0.00002 0.00006 2.12953 A22 1.97254 -0.00010 0.00026 0.00012 0.00038 1.97292 D1 -0.08647 0.00002 -0.00002 -0.00180 -0.00182 -0.08828 D2 3.04273 0.00001 0.00022 -0.00215 -0.00193 3.04080 D3 -2.38305 -0.00009 -0.00213 -0.00366 -0.00579 -2.38884 D4 0.74615 -0.00010 -0.00190 -0.00401 -0.00591 0.74025 D5 1.92522 -0.00004 -0.00113 -0.00319 -0.00431 1.92091 D6 -1.22877 -0.00005 -0.00089 -0.00354 -0.00443 -1.23319 D7 0.06279 -0.00004 0.00034 0.00108 0.00142 0.06421 D8 -3.10601 -0.00003 0.00037 0.00102 0.00139 -3.10461 D9 2.34022 0.00006 0.00235 0.00292 0.00527 2.34549 D10 -0.82858 0.00006 0.00239 0.00286 0.00525 -0.82333 D11 -1.95907 0.00007 0.00197 0.00259 0.00456 -1.95451 D12 1.15532 0.00008 0.00200 0.00253 0.00453 1.15985 D13 0.06067 0.00000 -0.00015 0.00152 0.00137 0.06205 D14 -3.10221 -0.00001 -0.00016 0.00061 0.00045 -3.10175 D15 -3.06713 0.00001 -0.00041 0.00191 0.00150 -3.06563 D16 0.05318 0.00001 -0.00042 0.00100 0.00058 0.05376 D17 3.10920 0.00007 0.00129 -0.00049 0.00080 3.11000 D18 -0.04535 0.00006 0.00153 -0.00085 0.00068 -0.04467 D19 -0.00759 -0.00002 0.00002 -0.00051 -0.00049 -0.00809 D20 3.12884 0.00001 -0.00010 0.00008 -0.00002 3.12882 D21 -3.12785 -0.00001 0.00005 0.00039 0.00044 -3.12741 D22 0.00858 0.00001 -0.00007 0.00098 0.00091 0.00949 D23 -0.01633 0.00001 0.00028 -0.00019 0.00009 -0.01624 D24 3.13354 0.00002 0.00022 -0.00029 -0.00007 3.13347 D25 3.13044 -0.00002 0.00039 -0.00078 -0.00038 3.13005 D26 -0.00288 -0.00001 0.00034 -0.00088 -0.00054 -0.00342 D27 -0.01428 0.00002 -0.00045 -0.00015 -0.00060 -0.01488 D28 -3.12720 0.00001 -0.00048 -0.00009 -0.00057 -3.12777 D29 3.11889 0.00001 -0.00039 -0.00004 -0.00044 3.11845 D30 0.00597 0.00000 -0.00042 0.00001 -0.00041 0.00557 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.008789 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-1.914453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026879 -0.004748 -0.010142 2 6 0 0.060627 0.062668 1.481345 3 6 0 1.271540 0.022749 2.174497 4 6 0 2.455512 -0.005885 1.451100 5 6 0 2.505252 -0.006367 0.022979 6 6 0 1.347711 0.003167 -0.686995 7 1 0 1.338250 -0.009531 -1.772258 8 1 0 3.467688 -0.022018 -0.476238 9 1 0 3.393010 -0.024643 2.001444 10 1 0 1.285084 0.035100 3.260567 11 8 0 -1.117685 0.173832 2.038777 12 1 0 -1.079054 0.188270 3.015561 13 1 0 -0.682542 0.716572 -0.424473 14 35 0 -0.754392 -1.798400 -0.449228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493391 0.000000 3 C 2.514475 1.395838 0.000000 4 C 2.834341 2.396057 1.387773 0.000000 5 C 2.478594 2.847417 2.480307 1.428987 0.000000 6 C 1.484180 2.522265 2.862572 2.408060 1.357959 7 H 2.196536 3.496207 3.947451 3.411498 2.141209 8 H 3.472277 3.930313 3.442596 2.177014 1.084318 9 H 3.921442 3.373855 2.129044 1.087259 2.168587 10 H 3.504597 2.160020 1.086225 2.155401 3.460131 11 O 2.353717 1.308246 2.397841 3.625659 4.149889 12 H 3.227262 1.915325 2.502015 3.870193 4.673401 13 H 1.093276 2.147565 3.324827 3.726541 3.299225 14 Br 2.005087 2.802667 3.782185 4.138580 3.749619 6 7 8 9 10 6 C 0.000000 7 H 1.085378 0.000000 8 H 2.130576 2.492856 0.000000 9 H 3.378124 4.296869 2.478808 0.000000 10 H 3.948188 5.033303 4.327902 2.456077 0.000000 11 O 3.679285 4.537535 5.233479 4.515213 2.699132 12 H 4.430843 5.367094 5.736701 4.590547 2.381730 13 H 2.167901 2.535222 4.215757 4.800479 4.232668 14 Br 2.778672 3.054442 4.580636 5.133513 4.613434 11 12 13 14 11 O 0.000000 12 H 0.977655 0.000000 13 H 2.559593 3.502879 0.000000 14 Br 3.195599 4.007123 2.516120 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 -0.031065 -0.063001 0.826571 2 6 0 -0.805060 1.060071 0.218411 3 6 0 -1.984773 0.819189 -0.487716 4 6 0 -2.471201 -0.478846 -0.554117 5 6 0 -1.821324 -1.594939 0.057437 6 6 0 -0.656373 -1.405486 0.729040 7 1 0 -0.122417 -2.226026 1.197711 8 1 0 -2.263219 -2.581340 -0.029094 9 1 0 -3.397272 -0.652883 -1.096550 10 1 0 -2.521865 1.637719 -0.958275 11 8 0 -0.284867 2.242408 0.425744 12 1 0 -0.788546 2.962520 -0.002689 13 1 0 0.310411 0.189587 1.833966 14 35 0 1.648018 -0.208308 -0.259679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2701006 1.1315630 0.8476541 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 565.8924837258 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= 7.18D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 0.000030 -0.000136 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2878.88317894 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 -0.000054301 0.000176450 0.000053560 2 6 0.000349214 0.000023314 -0.000139250 3 6 -0.000243848 -0.000061051 -0.000010758 4 6 0.000032538 -0.000002229 -0.000037136 5 6 0.000008899 -0.000014970 -0.000001213 6 6 0.000006926 -0.000001902 -0.000006248 7 1 0.000010915 0.000016720 -0.000001938 8 1 0.000006108 0.000011533 0.000017172 9 1 0.000009182 -0.000002775 -0.000008509 10 1 0.000039168 -0.000021717 0.000092315 11 8 -0.000202483 -0.000016461 0.000072413 12 1 0.000044981 0.000030690 -0.000050550 13 1 -0.000014972 -0.000059488 0.000019431 14 35 0.000007673 -0.000078114 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349214 RMS 0.000087134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150628 RMS 0.000040423 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 4 5 6 7 8 9 10 DE= -2.72D-06 DEPred=-1.91D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 1.4270D+00 4.6264D-02 Trust test= 1.42D+00 RLast= 1.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00599 0.01646 0.01717 0.01908 0.01987 Eigenvalues --- 0.02063 0.02121 0.02247 0.02530 0.04181 Eigenvalues --- 0.07614 0.11816 0.13011 0.15917 0.15998 Eigenvalues --- 0.16027 0.16293 0.16498 0.17770 0.22026 Eigenvalues --- 0.22253 0.23577 0.25382 0.34076 0.34365 Eigenvalues --- 0.34913 0.35387 0.35393 0.35443 0.39626 Eigenvalues --- 0.41760 0.43177 0.46218 0.50151 0.52966 Eigenvalues --- 0.93315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.65133852D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63289 -0.56285 -0.26942 0.25407 -0.05469 Iteration 1 RMS(Cart)= 0.00228563 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82210 -0.00008 -0.00021 -0.00002 -0.00023 2.82187 R2 2.80469 0.00002 -0.00013 0.00008 -0.00005 2.80465 R3 2.06599 -0.00004 -0.00018 -0.00008 -0.00025 2.06574 R4 3.78906 0.00007 0.00044 0.00069 0.00113 3.79020 R5 2.63775 -0.00011 0.00005 -0.00015 -0.00011 2.63765 R6 2.47223 0.00015 -0.00050 0.00025 -0.00025 2.47198 R7 2.62251 0.00007 0.00002 0.00002 0.00003 2.62254 R8 2.05267 0.00009 0.00060 -0.00036 0.00024 2.05291 R9 2.70039 0.00000 0.00021 -0.00005 0.00016 2.70055 R10 2.05462 0.00000 0.00001 -0.00001 0.00000 2.05462 R11 2.56617 0.00001 -0.00003 -0.00002 -0.00005 2.56612 R12 2.04906 0.00000 -0.00003 0.00001 -0.00001 2.04905 R13 2.05107 0.00000 0.00003 -0.00002 0.00001 2.05108 R14 1.84750 -0.00005 -0.00014 0.00001 -0.00013 1.84737 A1 2.02096 -0.00002 -0.00013 0.00005 -0.00008 2.02088 A2 1.94269 0.00000 0.00046 0.00019 0.00066 1.94334 A3 1.84200 -0.00002 -0.00087 -0.00041 -0.00128 1.84072 A4 1.98354 0.00003 0.00091 0.00027 0.00119 1.98473 A5 1.82520 -0.00001 -0.00042 -0.00031 -0.00073 1.82446 A6 1.82800 0.00001 -0.00023 0.00012 -0.00012 1.82788 A7 2.11095 0.00009 0.00031 -0.00004 0.00027 2.11121 A8 1.99219 -0.00005 -0.00012 -0.00004 -0.00016 1.99203 A9 2.17998 -0.00004 -0.00018 0.00008 -0.00010 2.17988 A10 2.07357 -0.00006 -0.00031 -0.00004 -0.00036 2.07321 A11 2.10250 0.00007 0.00046 -0.00004 0.00042 2.10293 A12 2.10690 -0.00001 -0.00015 0.00007 -0.00008 2.10682 A13 2.15394 0.00001 0.00001 0.00005 0.00007 2.15401 A14 2.06251 0.00001 0.00016 -0.00002 0.00014 2.06265 A15 2.06673 -0.00002 -0.00017 -0.00003 -0.00020 2.06652 A16 2.08614 0.00000 0.00003 0.00002 0.00005 2.08619 A17 2.08405 -0.00001 -0.00018 0.00002 -0.00016 2.08390 A18 2.11296 0.00002 0.00015 -0.00004 0.00010 2.11307 A19 2.11780 -0.00002 -0.00003 -0.00014 -0.00016 2.11763 A20 2.03552 0.00002 0.00002 0.00013 0.00015 2.03567 A21 2.12953 0.00000 0.00000 0.00000 -0.00001 2.12953 A22 1.97292 -0.00009 0.00008 -0.00041 -0.00033 1.97260 D1 -0.08828 -0.00001 -0.00181 -0.00136 -0.00317 -0.09145 D2 3.04080 0.00000 -0.00116 -0.00123 -0.00239 3.03841 D3 -2.38884 -0.00005 -0.00350 -0.00199 -0.00549 -2.39432 D4 0.74025 -0.00003 -0.00284 -0.00186 -0.00470 0.73554 D5 1.92091 -0.00005 -0.00297 -0.00199 -0.00496 1.91594 D6 -1.23319 -0.00003 -0.00232 -0.00186 -0.00418 -1.23737 D7 0.06421 0.00000 0.00129 0.00082 0.00211 0.06632 D8 -3.10461 -0.00001 0.00093 0.00049 0.00142 -3.10319 D9 2.34549 0.00001 0.00279 0.00142 0.00421 2.34970 D10 -0.82333 0.00001 0.00243 0.00110 0.00353 -0.81981 D11 -1.95451 0.00004 0.00270 0.00150 0.00420 -1.95031 D12 1.15985 0.00004 0.00234 0.00118 0.00352 1.16337 D13 0.06205 0.00001 0.00133 0.00096 0.00230 0.06434 D14 -3.10175 0.00001 0.00091 0.00061 0.00152 -3.10023 D15 -3.06563 0.00000 0.00061 0.00082 0.00142 -3.06420 D16 0.05376 0.00000 0.00018 0.00047 0.00065 0.05441 D17 3.11000 0.00003 0.00069 -0.00023 0.00046 3.11046 D18 -0.04467 0.00004 0.00137 -0.00010 0.00128 -0.04339 D19 -0.00809 -0.00001 -0.00028 0.00002 -0.00026 -0.00835 D20 3.12882 0.00000 -0.00003 -0.00060 -0.00063 3.12818 D21 -3.12741 -0.00001 0.00013 0.00037 0.00050 -3.12691 D22 0.00949 0.00000 0.00039 -0.00025 0.00013 0.00962 D23 -0.01624 0.00000 -0.00022 -0.00056 -0.00078 -0.01701 D24 3.13347 0.00000 -0.00019 -0.00043 -0.00063 3.13285 D25 3.13005 -0.00001 -0.00047 0.00006 -0.00041 3.12965 D26 -0.00342 0.00000 -0.00045 0.00019 -0.00026 -0.00368 D27 -0.01488 0.00001 -0.00035 0.00009 -0.00026 -0.01514 D28 -3.12777 0.00001 0.00004 0.00043 0.00046 -3.12731 D29 3.11845 0.00000 -0.00037 -0.00004 -0.00041 3.11804 D30 0.00557 0.00001 0.00001 0.00030 0.00031 0.00588 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008198 0.001800 NO RMS Displacement 0.002286 0.001200 NO Predicted change in Energy=-6.475689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026707 -0.004302 -0.010276 2 6 0 0.060588 0.063559 1.481065 3 6 0 1.271175 0.021320 2.174536 4 6 0 2.455120 -0.007299 1.451060 5 6 0 2.504921 -0.005814 0.022856 6 6 0 1.347471 0.004781 -0.687196 7 1 0 1.338108 -0.006846 -1.772478 8 1 0 3.467446 -0.020989 -0.476189 9 1 0 3.392697 -0.027275 2.001222 10 1 0 1.284852 0.032599 3.260745 11 8 0 -1.117529 0.176497 2.038248 12 1 0 -1.078655 0.191599 3.014944 13 1 0 -0.684966 0.714243 -0.425211 14 35 0 -0.750054 -1.801305 -0.446390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493269 0.000000 3 C 2.514510 1.395782 0.000000 4 C 2.834202 2.395769 1.387791 0.000000 5 C 2.478435 2.847095 2.480442 1.429072 0.000000 6 C 1.484156 2.522078 2.862796 2.408146 1.357931 7 H 2.196618 3.496077 3.947682 3.411585 2.141186 8 H 3.472181 3.929971 3.442635 2.176988 1.084312 9 H 3.921293 3.373687 2.129144 1.087257 2.168533 10 H 3.504835 2.160333 1.086353 2.155477 3.460342 11 O 2.353384 1.308116 2.397616 3.625244 4.149360 12 H 3.226788 1.914955 2.501397 3.869479 4.672642 13 H 1.093141 2.147820 3.326457 3.728425 3.300700 14 Br 2.005685 2.801775 3.778437 4.134237 3.746844 6 7 8 9 10 6 C 0.000000 7 H 1.085385 0.000000 8 H 2.130607 2.492920 0.000000 9 H 3.378101 4.296808 2.478545 0.000000 10 H 3.948535 5.033659 4.327963 2.456216 0.000000 11 O 3.678825 4.537113 5.232915 4.514979 2.699378 12 H 4.430217 5.366520 5.735873 4.590047 2.381568 13 H 2.168587 2.535335 4.217309 4.802578 4.234512 14 Br 2.778407 3.055980 4.577961 5.128389 4.609435 11 12 13 14 11 O 0.000000 12 H 0.977586 0.000000 13 H 2.558303 3.501831 0.000000 14 Br 3.196899 4.007553 2.516479 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 -0.031008 -0.061775 0.828801 2 6 0 -0.805036 1.060173 0.218910 3 6 0 -1.982352 0.818017 -0.490663 4 6 0 -2.467892 -0.480397 -0.556498 5 6 0 -1.819246 -1.595322 0.058684 6 6 0 -0.655922 -1.404518 0.732662 7 1 0 -0.122766 -2.224214 1.203729 8 1 0 -2.260841 -2.581901 -0.027262 9 1 0 -3.392446 -0.655860 -1.101053 10 1 0 -2.518862 1.635644 -0.963745 11 8 0 -0.286734 2.242987 0.427435 12 1 0 -0.790687 2.962307 -0.001849 13 1 0 0.312207 0.192427 1.835052 14 35 0 1.646743 -0.208268 -0.260449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2672612 1.1328339 0.8487373 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 565.9673863146 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= 7.19D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 0.000067 -0.000177 Ang= 0.04 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) = -2878.88318006 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 -0.000012851 0.000063406 0.000040704 2 6 0.000345700 -0.000032889 -0.000152118 3 6 -0.000084287 -0.000026022 0.000007256 4 6 0.000038577 0.000026876 -0.000057508 5 6 0.000019837 -0.000011173 0.000072635 6 6 -0.000025234 -0.000011995 -0.000042326 7 1 0.000008467 0.000009449 0.000001552 8 1 0.000002945 0.000009008 0.000005009 9 1 0.000001704 -0.000012453 0.000005053 10 1 0.000006672 -0.000017255 -0.000000935 11 8 -0.000314317 0.000023831 0.000102830 12 1 0.000003493 0.000003220 0.000019904 13 1 -0.000007683 -0.000018636 -0.000001424 14 35 0.000016977 -0.000005369 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345700 RMS 0.000082112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332697 RMS 0.000043082 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 4 5 6 7 8 9 10 11 DE= -1.12D-06 DEPred=-6.48D-07 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.4270D+00 4.2150D-02 Trust test= 1.73D+00 RLast= 1.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00440 0.01657 0.01690 0.01877 0.01986 Eigenvalues --- 0.02005 0.02112 0.02239 0.02562 0.04015 Eigenvalues --- 0.07572 0.11853 0.13382 0.15109 0.15999 Eigenvalues --- 0.16029 0.16077 0.16431 0.17686 0.21774 Eigenvalues --- 0.22081 0.22946 0.25577 0.34114 0.34399 Eigenvalues --- 0.34654 0.34916 0.35389 0.35433 0.39265 Eigenvalues --- 0.41426 0.43244 0.44857 0.50242 0.53275 Eigenvalues --- 1.05702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.50858047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59096 -0.63221 -0.07306 0.17358 -0.05928 Iteration 1 RMS(Cart)= 0.00114257 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82187 -0.00003 -0.00010 -0.00009 -0.00019 2.82168 R2 2.80465 0.00001 0.00008 -0.00006 0.00002 2.80466 R3 2.06574 -0.00001 -0.00008 -0.00002 -0.00010 2.06563 R4 3.79020 0.00000 0.00017 0.00010 0.00027 3.79046 R5 2.63765 -0.00003 -0.00018 0.00004 -0.00014 2.63751 R6 2.47198 0.00033 0.00026 0.00017 0.00043 2.47241 R7 2.62254 0.00004 0.00010 0.00002 0.00012 2.62266 R8 2.05291 0.00000 0.00013 -0.00010 0.00003 2.05294 R9 2.70055 -0.00004 0.00000 -0.00008 -0.00008 2.70048 R10 2.05462 0.00000 -0.00001 0.00002 0.00001 2.05463 R11 2.56612 0.00004 -0.00002 0.00011 0.00008 2.56620 R12 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R13 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R14 1.84737 0.00002 -0.00001 0.00003 0.00002 1.84739 A1 2.02088 0.00001 -0.00003 0.00001 -0.00002 2.02086 A2 1.94334 0.00000 0.00023 0.00019 0.00042 1.94376 A3 1.84072 -0.00001 -0.00037 -0.00030 -0.00067 1.84005 A4 1.98473 0.00001 0.00035 0.00024 0.00059 1.98532 A5 1.82446 -0.00001 -0.00035 -0.00014 -0.00049 1.82397 A6 1.82788 0.00001 0.00006 -0.00010 -0.00004 1.82784 A7 2.11121 0.00001 0.00017 -0.00003 0.00013 2.11135 A8 1.99203 -0.00002 -0.00014 -0.00005 -0.00019 1.99184 A9 2.17988 0.00001 -0.00002 0.00008 0.00006 2.17994 A10 2.07321 0.00000 -0.00021 0.00006 -0.00015 2.07305 A11 2.10293 0.00001 0.00034 -0.00011 0.00023 2.10316 A12 2.10682 -0.00001 -0.00014 0.00005 -0.00009 2.10673 A13 2.15401 0.00000 0.00006 -0.00006 0.00000 2.15401 A14 2.06265 0.00000 0.00004 0.00000 0.00004 2.06269 A15 2.06652 0.00000 -0.00010 0.00006 -0.00004 2.06648 A16 2.08619 0.00000 0.00006 0.00000 0.00006 2.08625 A17 2.08390 0.00000 -0.00007 0.00001 -0.00006 2.08383 A18 2.11307 0.00000 0.00001 -0.00001 0.00000 2.11307 A19 2.11763 -0.00002 -0.00015 0.00001 -0.00013 2.11750 A20 2.03567 0.00001 0.00016 -0.00005 0.00011 2.03578 A21 2.12953 0.00000 -0.00002 0.00003 0.00001 2.12954 A22 1.97260 -0.00001 -0.00027 0.00009 -0.00018 1.97241 D1 -0.09145 0.00000 -0.00153 0.00003 -0.00150 -0.09295 D2 3.03841 0.00000 -0.00141 0.00029 -0.00112 3.03730 D3 -2.39432 -0.00002 -0.00224 -0.00052 -0.00277 -2.39709 D4 0.73554 -0.00001 -0.00213 -0.00027 -0.00239 0.73315 D5 1.91594 -0.00002 -0.00222 -0.00034 -0.00255 1.91339 D6 -1.23737 -0.00002 -0.00210 -0.00008 -0.00218 -1.23955 D7 0.06632 -0.00001 0.00091 -0.00014 0.00077 0.06708 D8 -3.10319 -0.00001 0.00062 -0.00015 0.00047 -3.10272 D9 2.34970 0.00001 0.00157 0.00041 0.00198 2.35168 D10 -0.81981 0.00001 0.00129 0.00039 0.00168 -0.81813 D11 -1.95031 0.00001 0.00160 0.00032 0.00192 -1.94839 D12 1.16337 0.00001 0.00132 0.00031 0.00162 1.16499 D13 0.06434 0.00001 0.00116 0.00025 0.00141 0.06576 D14 -3.10023 0.00001 0.00071 0.00032 0.00103 -3.09920 D15 -3.06420 0.00000 0.00103 -0.00003 0.00100 -3.06320 D16 0.05441 0.00000 0.00057 0.00004 0.00061 0.05502 D17 3.11046 0.00001 -0.00015 0.00015 0.00000 3.11046 D18 -0.04339 0.00001 -0.00002 0.00041 0.00039 -0.04300 D19 -0.00835 -0.00001 -0.00014 -0.00046 -0.00060 -0.00895 D20 3.12818 0.00000 -0.00031 0.00024 -0.00006 3.12812 D21 -3.12691 -0.00001 0.00031 -0.00053 -0.00021 -3.12713 D22 0.00962 0.00000 0.00015 0.00017 0.00032 0.00994 D23 -0.01701 0.00000 -0.00047 0.00036 -0.00012 -0.01713 D24 3.13285 0.00001 -0.00040 0.00036 -0.00004 3.13281 D25 3.12965 -0.00001 -0.00030 -0.00035 -0.00065 3.12900 D26 -0.00368 -0.00001 -0.00023 -0.00034 -0.00057 -0.00425 D27 -0.01514 0.00001 0.00003 -0.00004 -0.00001 -0.01515 D28 -3.12731 0.00001 0.00033 -0.00003 0.00031 -3.12700 D29 3.11804 0.00000 -0.00004 -0.00004 -0.00009 3.11795 D30 0.00588 0.00000 0.00025 -0.00003 0.00023 0.00610 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004314 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-1.759586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026637 -0.004012 -0.010295 2 6 0 0.060628 0.064042 1.480934 3 6 0 1.271028 0.020580 2.174508 4 6 0 2.455015 -0.007745 1.450969 5 6 0 2.504804 -0.005469 0.022807 6 6 0 1.347352 0.005491 -0.687322 7 1 0 1.338026 -0.005817 -1.772607 8 1 0 3.467357 -0.020419 -0.476192 9 1 0 3.392611 -0.028625 2.001075 10 1 0 1.284811 0.031051 3.260738 11 8 0 -1.117695 0.177950 2.038023 12 1 0 -1.078776 0.193165 3.014726 13 1 0 -0.686145 0.713142 -0.425590 14 35 0 -0.747771 -1.802568 -0.444837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493168 0.000000 3 C 2.514454 1.395709 0.000000 4 C 2.834136 2.395651 1.387853 0.000000 5 C 2.478389 2.846922 2.480463 1.429032 0.000000 6 C 1.484165 2.521988 2.862887 2.408191 1.357976 7 H 2.196699 3.496020 3.947772 3.411615 2.141234 8 H 3.472158 3.929794 3.442637 2.176912 1.084312 9 H 3.921224 3.373611 2.129228 1.087262 2.168475 10 H 3.504839 2.160421 1.086369 2.155493 3.460335 11 O 2.353341 1.308346 2.397789 3.625379 4.149366 12 H 3.226697 1.915054 2.501466 3.869545 4.672588 13 H 1.093086 2.147983 3.327263 3.729348 3.301457 14 Br 2.005827 2.801132 3.776293 4.131987 3.745331 6 7 8 9 10 6 C 0.000000 7 H 1.085384 0.000000 8 H 2.130649 2.492981 0.000000 9 H 3.378125 4.296804 2.478409 0.000000 10 H 3.948639 5.033762 4.327910 2.456244 0.000000 11 O 3.678819 4.537096 5.232908 4.515186 2.699750 12 H 4.430178 5.366478 5.735804 4.590204 2.381878 13 H 2.168959 2.535473 4.218086 4.803662 4.235438 14 Br 2.778025 3.056442 4.576499 5.125635 4.607043 11 12 13 14 11 O 0.000000 12 H 0.977597 0.000000 13 H 2.557744 3.501473 0.000000 14 Br 3.197482 4.007630 2.516539 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 -0.030935 -0.061123 0.829897 2 6 0 -0.804876 1.060255 0.219096 3 6 0 -1.980951 0.817515 -0.492190 4 6 0 -2.466351 -0.481047 -0.557455 5 6 0 -1.818333 -1.595372 0.059380 6 6 0 -0.655658 -1.404011 0.734408 7 1 0 -0.122859 -2.223345 1.206507 8 1 0 -2.259840 -2.582021 -0.026221 9 1 0 -3.390023 -0.657160 -1.103304 10 1 0 -2.516963 1.634620 -0.966770 11 8 0 -0.287242 2.243492 0.428316 12 1 0 -0.791127 2.962501 -0.001593 13 1 0 0.313210 0.193830 1.835581 14 35 0 1.645947 -0.208390 -0.260844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2657147 1.1335957 0.8493233 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 566.0136353663 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= 7.20D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200966/Gau-8636.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 0.000020 -0.000041 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) = -2878.88318039 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000018166 0.000032369 0.000013655 2 6 0.000108266 -0.000022412 -0.000050850 3 6 0.000003521 0.000003892 0.000004627 4 6 0.000009468 -0.000026578 -0.000025253 5 6 0.000006989 0.000009513 0.000041634 6 6 -0.000014566 0.000000959 -0.000014201 7 1 0.000006388 0.000006255 0.000002048 8 1 0.000000085 0.000004918 -0.000000964 9 1 -0.000004519 0.000007011 0.000007511 10 1 -0.000009541 -0.000006314 -0.000015547 11 8 -0.000123983 0.000010553 0.000045014 12 1 -0.000004312 -0.000007310 0.000009590 13 1 0.000003905 0.000002217 -0.000004481 14 35 0.000000134 -0.000015073 -0.000012785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123983 RMS 0.000030416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137190 RMS 0.000017942 Search for a local minimum. Step number 12 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 4 5 6 7 8 9 10 11 12 DE= -3.30D-07 DEPred=-1.76D-07 R= 1.88D+00 Trust test= 1.88D+00 RLast= 7.06D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00415 0.01643 0.01708 0.01883 0.01992 Eigenvalues --- 0.02080 0.02105 0.02238 0.02548 0.04018 Eigenvalues --- 0.07525 0.11885 0.13560 0.15126 0.15999 Eigenvalues --- 0.16049 0.16168 0.16483 0.17711 0.21858 Eigenvalues --- 0.22089 0.23269 0.25643 0.34096 0.34200 Eigenvalues --- 0.34382 0.34919 0.35391 0.35437 0.40473 Eigenvalues --- 0.41298 0.42807 0.44204 0.50413 0.53485 Eigenvalues --- 0.78462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.76491491D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18893 -0.14450 -0.13604 0.10194 -0.01034 Iteration 1 RMS(Cart)= 0.00018903 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82168 0.00000 -0.00004 0.00001 -0.00004 2.82164 R2 2.80466 -0.00001 0.00003 -0.00005 -0.00002 2.80465 R3 2.06563 0.00000 -0.00001 0.00000 -0.00001 2.06562 R4 3.79046 0.00002 0.00008 0.00007 0.00015 3.79061 R5 2.63751 0.00000 -0.00004 0.00000 -0.00004 2.63747 R6 2.47241 0.00014 0.00016 0.00006 0.00023 2.47264 R7 2.62266 0.00000 0.00004 -0.00001 0.00003 2.62269 R8 2.05294 -0.00002 -0.00001 -0.00002 -0.00003 2.05291 R9 2.70048 -0.00002 -0.00005 -0.00002 -0.00007 2.70041 R10 2.05463 0.00000 0.00000 -0.00001 0.00000 2.05463 R11 2.56620 0.00001 0.00003 0.00000 0.00003 2.56623 R12 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R13 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R14 1.84739 0.00001 0.00002 0.00000 0.00002 1.84741 A1 2.02086 0.00001 -0.00002 0.00004 0.00002 2.02088 A2 1.94376 0.00000 0.00001 0.00009 0.00011 1.94387 A3 1.84005 0.00000 -0.00004 -0.00006 -0.00010 1.83996 A4 1.98532 0.00000 0.00004 0.00002 0.00006 1.98538 A5 1.82397 -0.00001 -0.00005 -0.00009 -0.00014 1.82383 A6 1.82784 0.00000 0.00005 -0.00003 0.00002 1.82786 A7 2.11135 -0.00001 0.00003 -0.00004 -0.00001 2.11134 A8 1.99184 0.00001 -0.00006 0.00005 -0.00001 1.99183 A9 2.17994 0.00000 0.00003 -0.00002 0.00002 2.17996 A10 2.07305 0.00001 -0.00002 0.00002 0.00000 2.07305 A11 2.10316 -0.00001 0.00005 -0.00006 -0.00001 2.10315 A12 2.10673 0.00000 -0.00004 0.00004 0.00000 2.10673 A13 2.15401 0.00000 -0.00001 0.00000 -0.00001 2.15400 A14 2.06269 0.00000 0.00001 -0.00003 -0.00003 2.06266 A15 2.06648 0.00001 0.00000 0.00003 0.00003 2.06651 A16 2.08625 0.00000 0.00001 0.00000 0.00002 2.08627 A17 2.08383 0.00000 -0.00001 0.00004 0.00003 2.08386 A18 2.11307 -0.00001 0.00000 -0.00005 -0.00005 2.11302 A19 2.11750 0.00000 -0.00002 -0.00002 -0.00003 2.11747 A20 2.03578 0.00000 0.00002 0.00002 0.00004 2.03582 A21 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A22 1.97241 0.00000 -0.00006 0.00000 -0.00005 1.97236 D1 -0.09295 0.00000 -0.00028 0.00009 -0.00018 -0.09313 D2 3.03730 0.00000 -0.00015 -0.00009 -0.00024 3.03706 D3 -2.39709 0.00000 -0.00033 -0.00006 -0.00039 -2.39748 D4 0.73315 0.00000 -0.00021 -0.00024 -0.00045 0.73270 D5 1.91339 0.00000 -0.00037 -0.00003 -0.00041 1.91299 D6 -1.23955 -0.00001 -0.00025 -0.00021 -0.00046 -1.24001 D7 0.06708 0.00000 0.00013 -0.00004 0.00009 0.06718 D8 -3.10272 0.00000 0.00004 0.00001 0.00006 -3.10267 D9 2.35168 0.00000 0.00018 0.00016 0.00033 2.35201 D10 -0.81813 0.00000 0.00009 0.00021 0.00029 -0.81783 D11 -1.94839 0.00000 0.00022 0.00007 0.00029 -1.94809 D12 1.16499 0.00000 0.00013 0.00012 0.00026 1.16525 D13 0.06576 0.00000 0.00026 -0.00018 0.00008 0.06583 D14 -3.09920 0.00000 0.00022 -0.00020 0.00003 -3.09917 D15 -3.06320 0.00000 0.00012 0.00002 0.00014 -3.06306 D16 0.05502 0.00000 0.00009 0.00000 0.00009 0.05511 D17 3.11046 0.00000 -0.00014 0.00013 -0.00001 3.11045 D18 -0.04300 0.00000 -0.00001 -0.00006 -0.00007 -0.04307 D19 -0.00895 0.00000 -0.00009 0.00022 0.00013 -0.00882 D20 3.12812 0.00000 -0.00006 -0.00019 -0.00025 3.12787 D21 -3.12713 0.00000 -0.00006 0.00023 0.00018 -3.12695 D22 0.00994 0.00000 -0.00003 -0.00017 -0.00020 0.00974 D23 -0.01713 0.00000 -0.00005 -0.00016 -0.00021 -0.01735 D24 3.13281 0.00000 -0.00002 -0.00016 -0.00018 3.13263 D25 3.12900 0.00000 -0.00008 0.00024 0.00016 3.12916 D26 -0.00425 0.00000 -0.00005 0.00025 0.00020 -0.00405 D27 -0.01515 0.00000 0.00002 0.00007 0.00009 -0.01506 D28 -3.12700 0.00000 0.00011 0.00002 0.00013 -3.12687 D29 3.11795 0.00000 -0.00001 0.00006 0.00005 3.11801 D30 0.00610 0.00000 0.00008 0.00001 0.00009 0.00620 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-2.346229D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4842 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0058 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3957 -DE/DX = 0.0 ! ! R6 R(2,11) 1.3083 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3879 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0864 -DE/DX = 0.0 ! ! R9 R(4,5) 1.429 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0873 -DE/DX = 0.0 ! ! R11 R(5,6) 1.358 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0843 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,12) 0.9776 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.7869 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.3693 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.4273 -DE/DX = 0.0 ! ! A4 A(6,1,13) 113.7506 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.5058 -DE/DX = 0.0 ! ! A6 A(13,1,14) 104.7276 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9714 -DE/DX = 0.0 ! ! A8 A(1,2,11) 114.1238 -DE/DX = 0.0 ! ! A9 A(3,2,11) 124.9013 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.7773 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.5023 -DE/DX = 0.0 ! ! A12 A(4,3,10) 120.7067 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.4157 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.1832 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.4006 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5334 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.3949 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.07 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.3238 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.6419 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.0138 -DE/DX = 0.0 ! ! A22 A(2,11,12) 113.011 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -5.3255 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 174.0242 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -137.3433 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 42.0064 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 109.6293 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -71.021 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 3.8436 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -177.773 -DE/DX = 0.0 ! ! D9 D(13,1,6,5) 134.7414 -DE/DX = 0.0 ! ! D10 D(13,1,6,7) -46.8752 -DE/DX = 0.0 ! ! D11 D(14,1,6,5) -111.6342 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) 66.7491 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 3.7676 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -177.5711 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -175.5087 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) 3.1526 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) 178.216 -DE/DX = 0.0 ! ! D18 D(3,2,11,12) -2.4638 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.5127 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) 179.2281 -DE/DX = 0.0 ! ! D21 D(10,3,4,5) -179.1711 -DE/DX = 0.0 ! ! D22 D(10,3,4,9) 0.5696 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9815 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 179.4968 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 179.2782 -DE/DX = 0.0 ! ! D26 D(9,4,5,8) -0.2435 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.8681 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -179.1639 -DE/DX = 0.0 ! ! D29 D(8,5,6,1) 178.6454 -DE/DX = 0.0 ! ! D30 D(8,5,6,7) 0.3496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026637 -0.004012 -0.010295 2 6 0 0.060628 0.064042 1.480934 3 6 0 1.271028 0.020580 2.174508 4 6 0 2.455015 -0.007745 1.450969 5 6 0 2.504804 -0.005469 0.022807 6 6 0 1.347352 0.005491 -0.687322 7 1 0 1.338026 -0.005817 -1.772607 8 1 0 3.467357 -0.020419 -0.476192 9 1 0 3.392611 -0.028625 2.001075 10 1 0 1.284811 0.031051 3.260738 11 8 0 -1.117695 0.177950 2.038023 12 1 0 -1.078776 0.193165 3.014726 13 1 0 -0.686145 0.713142 -0.425590 14 35 0 -0.747771 -1.802568 -0.444837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493168 0.000000 3 C 2.514454 1.395709 0.000000 4 C 2.834136 2.395651 1.387853 0.000000 5 C 2.478389 2.846922 2.480463 1.429032 0.000000 6 C 1.484165 2.521988 2.862887 2.408191 1.357976 7 H 2.196699 3.496020 3.947772 3.411615 2.141234 8 H 3.472158 3.929794 3.442637 2.176912 1.084312 9 H 3.921224 3.373611 2.129228 1.087262 2.168475 10 H 3.504839 2.160421 1.086369 2.155493 3.460335 11 O 2.353341 1.308346 2.397789 3.625379 4.149366 12 H 3.226697 1.915054 2.501466 3.869545 4.672588 13 H 1.093086 2.147983 3.327263 3.729348 3.301457 14 Br 2.005827 2.801132 3.776293 4.131987 3.745331 6 7 8 9 10 6 C 0.000000 7 H 1.085384 0.000000 8 H 2.130649 2.492981 0.000000 9 H 3.378125 4.296804 2.478409 0.000000 10 H 3.948639 5.033762 4.327910 2.456244 0.000000 11 O 3.678819 4.537096 5.232908 4.515186 2.699750 12 H 4.430178 5.366478 5.735804 4.590204 2.381878 13 H 2.168959 2.535473 4.218086 4.803662 4.235438 14 Br 2.778025 3.056442 4.576499 5.125635 4.607043 11 12 13 14 11 O 0.000000 12 H 0.977597 0.000000 13 H 2.557744 3.501473 0.000000 14 Br 3.197482 4.007630 2.516539 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 -0.030935 -0.061123 0.829897 2 6 0 -0.804876 1.060255 0.219096 3 6 0 -1.980951 0.817515 -0.492190 4 6 0 -2.466351 -0.481047 -0.557455 5 6 0 -1.818333 -1.595372 0.059380 6 6 0 -0.655658 -1.404011 0.734408 7 1 0 -0.122859 -2.223345 1.206507 8 1 0 -2.259840 -2.582021 -0.026221 9 1 0 -3.390023 -0.657160 -1.103304 10 1 0 -2.516963 1.634620 -0.966770 11 8 0 -0.287242 2.243492 0.428316 12 1 0 -0.791127 2.962501 -0.001593 13 1 0 0.313210 0.193830 1.835581 14 35 0 1.645947 -0.208390 -0.260844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2657147 1.1335957 0.8493233 ********************************************************************** 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 -- -483.08575 -62.04732 -56.56898 -56.56384 -56.56376 Alpha occ. eigenvalues -- -19.41934 -10.50787 -10.45087 -10.43257 -10.41764 Alpha occ. eigenvalues -- -10.40359 -10.39235 -8.75808 -6.71442 -6.69775 Alpha occ. eigenvalues -- -6.69761 -2.82941 -2.82491 -2.82477 -2.81150 Alpha occ. eigenvalues -- -2.81149 -1.30884 -1.07162 -0.99390 -0.95965 Alpha occ. eigenvalues -- -0.90788 -0.84670 -0.82233 -0.76342 -0.71050 Alpha occ. eigenvalues -- -0.68559 -0.66081 -0.64712 -0.62657 -0.60690 Alpha occ. eigenvalues -- -0.58319 -0.56400 -0.55113 -0.52488 -0.46215 Alpha occ. eigenvalues -- -0.44923 -0.43767 Alpha virt. eigenvalues -- -0.31095 -0.19609 -0.18146 -0.11898 -0.09097 Alpha virt. eigenvalues -- -0.07245 -0.03610 -0.02356 -0.00337 0.00615 Alpha virt. eigenvalues -- 0.03336 0.05386 0.07046 0.10759 0.12957 Alpha virt. eigenvalues -- 0.15457 0.22803 0.24717 0.26670 0.27248 Alpha virt. eigenvalues -- 0.29375 0.30923 0.32539 0.33402 0.33647 Alpha virt. eigenvalues -- 0.34389 0.35364 0.39042 0.39689 0.40653 Alpha virt. eigenvalues -- 0.41191 0.42405 0.42861 0.44449 0.45686 Alpha virt. eigenvalues -- 0.53581 0.55233 0.58095 0.61406 0.64280 Alpha virt. eigenvalues -- 0.65452 0.67112 0.67719 0.68407 0.72705 Alpha virt. eigenvalues -- 0.73444 0.76749 0.77391 0.77926 0.81715 Alpha virt. eigenvalues -- 0.86684 0.89224 0.91668 0.96477 1.04757 Alpha virt. eigenvalues -- 1.05442 1.10581 1.16927 1.20111 1.21937 Alpha virt. eigenvalues -- 1.25551 1.27202 1.28548 1.39295 1.45963 Alpha virt. eigenvalues -- 1.49613 1.52335 1.54113 1.62342 1.64438 Alpha virt. eigenvalues -- 1.67825 1.70439 1.72390 1.74340 1.79618 Alpha virt. eigenvalues -- 1.84109 1.89710 1.90631 1.97207 2.01217 Alpha virt. eigenvalues -- 2.02188 2.04974 2.10477 2.17552 2.24804 Alpha virt. eigenvalues -- 2.30433 2.34438 2.39394 2.42383 2.43661 Alpha virt. eigenvalues -- 2.47315 2.53219 2.61542 2.72496 2.86849 Alpha virt. eigenvalues -- 3.08709 3.76283 3.86523 3.96266 3.97818 Alpha virt. eigenvalues -- 4.14375 4.22250 4.51709 8.45619 73.00539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265022 0.319245 -0.056970 -0.032793 -0.028272 0.322181 2 C 0.319245 4.571094 0.482175 0.009616 -0.027404 -0.021144 3 C -0.056970 0.482175 5.025832 0.497035 -0.048009 -0.029576 4 C -0.032793 0.009616 0.497035 4.846399 0.475152 -0.015265 5 C -0.028272 -0.027404 -0.048009 0.475152 4.817519 0.584973 6 C 0.322181 -0.021144 -0.029576 -0.015265 0.584973 4.944186 7 H -0.039979 0.003531 0.000175 0.004088 -0.026039 0.366783 8 H 0.004637 -0.000038 0.004537 -0.035762 0.371504 -0.036254 9 H 0.000090 0.003737 -0.032008 0.360734 -0.033590 0.004795 10 H 0.004197 -0.042996 0.362288 -0.025628 0.003964 -0.000220 11 O -0.063972 0.344376 -0.051696 0.003390 0.000217 0.002779 12 H 0.006155 -0.024707 -0.003445 0.000402 0.000020 -0.000172 13 H 0.353860 -0.031294 0.004298 -0.000442 0.002723 -0.031415 14 Br 0.246760 -0.034109 0.005812 -0.003328 0.001550 -0.039958 7 8 9 10 11 12 1 C -0.039979 0.004637 0.000090 0.004197 -0.063972 0.006155 2 C 0.003531 -0.000038 0.003737 -0.042996 0.344376 -0.024707 3 C 0.000175 0.004537 -0.032008 0.362288 -0.051696 -0.003445 4 C 0.004088 -0.035762 0.360734 -0.025628 0.003390 0.000402 5 C -0.026039 0.371504 -0.033590 0.003964 0.000217 0.000020 6 C 0.366783 -0.036254 0.004795 -0.000220 0.002779 -0.000172 7 H 0.457666 -0.004222 -0.000115 0.000007 -0.000036 0.000003 8 H -0.004222 0.476854 -0.004115 -0.000078 0.000001 0.000000 9 H -0.000115 -0.004115 0.467463 -0.004835 -0.000050 -0.000010 10 H 0.000007 -0.000078 -0.004835 0.488330 -0.003473 0.004683 11 O -0.000036 0.000001 -0.000050 -0.003473 8.038176 0.246574 12 H 0.000003 0.000000 -0.000010 0.004683 0.246574 0.301502 13 H -0.002906 -0.000090 0.000006 -0.000085 -0.000756 -0.000257 14 Br -0.000041 -0.000170 -0.000022 -0.000091 -0.006092 -0.000313 13 14 1 C 0.353860 0.246760 2 C -0.031294 -0.034109 3 C 0.004298 0.005812 4 C -0.000442 -0.003328 5 C 0.002723 0.001550 6 C -0.031415 -0.039958 7 H -0.002906 -0.000041 8 H -0.000090 -0.000170 9 H 0.000006 -0.000022 10 H -0.000085 -0.000091 11 O -0.000756 -0.006092 12 H -0.000257 -0.000313 13 H 0.450780 -0.028600 14 Br -0.028600 34.776762 Mulliken charges: 1 1 C -0.300163 2 C 0.447919 3 C -0.160448 4 C -0.083597 5 C -0.094308 6 C -0.051692 7 H 0.241084 8 H 0.223197 9 H 0.237921 10 H 0.213938 11 O -0.509437 12 H 0.469565 13 H 0.284177 14 Br 0.081842 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015985 2 C 0.447919 3 C 0.053490 4 C 0.154325 5 C 0.128889 6 C 0.189392 11 O -0.039871 14 Br 0.081842 Electronic spatial extent (au): = 1279.9546 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0826 Y= 1.2026 Z= 0.3577 Tot= 6.2107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1737 YY= -36.8533 ZZ= -52.3412 XY= -1.9169 XZ= 3.8769 YZ= -3.1688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2824 YY= 5.6028 ZZ= -9.8852 XY= -1.9169 XZ= 3.8769 YZ= -3.1688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6575 YYY= 27.6572 ZZZ= -1.3005 XYY= -11.7701 XXY= -3.8706 XXZ= -21.9687 XZZ= 15.7025 YZZ= -0.0470 YYZ= -3.6400 XYZ= 0.6897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.7381 YYYY= -311.5146 ZZZZ= -138.0476 XXXY= 3.2036 XXXZ= 24.4856 YYYX= -37.2281 YYYZ= -18.6807 ZZZX= -6.3482 ZZZY= 3.5032 XXYY= -180.7879 XXZZ= -153.0355 YYZZ= -102.9131 XXYZ= 4.7601 YYXZ= 3.8999 ZZXY= -6.7869 N-N= 5.660136353663D+02 E-N=-7.963630923752D+03 KE= 2.860258580854D+03 B after Tr= -0.043946 -0.022434 -0.014381 Rot= 0.999871 -0.014765 -0.001831 -0.006009 Ang= -1.84 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 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 O,2,B10,1,A9,6,D8,0 H,11,B11,2,A10,1,D9,0 H,1,B12,2,A11,3,D10,0 Br,1,B13,2,A12,3,D11,0 Variables: B1=1.49316796 B2=1.39570912 B3=1.38785274 B4=1.42903169 B5=1.4841647 B6=1.08538406 B7=1.08431158 B8=1.08726201 B9=1.08636864 B10=1.30834555 B11=0.97759702 B12=1.09308633 B13=2.00582654 A1=120.97141179 A2=118.77727316 A3=123.41573171 A4=115.78691856 A5=116.6418583 A6=121.06998145 A7=118.18317661 A8=120.50225287 A9=114.12381358 A10=113.0109622 A11=111.36925642 A12=105.42725587 D1=3.76761031 D2=-0.51266925 D3=-5.32551196 D4=-177.7729912 D5=178.64540406 D6=179.22810132 D7=-177.57108094 D8=174.02418472 D9=178.21603785 D10=-137.34330769 D11=109.62930217 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) o rtho bromination of phenol arenium\\1,1\C,0.0366003907,-0.0124387788,- 0.0322065872\C,0.0705912103,0.0556155139,1.4590223641\C,1.2809919937,0 .0121532938,2.1525963855\C,2.4649788414,-0.0161721287,1.4290578273\C,2 .5147674605,-0.013896041,0.000895548\C,1.3573157654,-0.0029354536,-0.7 092335079\H,1.3479893176,-0.0142439426,-1.7945185853\H,3.4773203034,-0 .0288455216,-0.4981035927\H,3.4025746547,-0.037051438,1.9791640173\H,1 .2947745561,0.0226242744,3.2388271238\O,-1.1077316739,0.1695231492,2.0 161115002\H,-1.0688118607,0.1847384389,2.9928149752\H,-0.6761810616,0. 7047156519,-0.4475014736\Br,-0.7378078015,-1.8109952688,-0.466748417\\ Version=EM64L-G09RevD.01\State=1-A\HF=-2878.8831804\RMSD=6.420e-09\RMS F=3.042e-05\Dipole=1.3708978,1.4160661,1.4442821\Quadrupole=1.6658138, -7.197536,5.5317223,2.3990415,-0.3198085,2.8623115\PG=C01 [X(C6H6Br1O1 )]\\@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 20 minutes 15.1 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 09:09:46 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-13362/200966/Gau-8636.chk" ----------------------------------------------- C6H6OBr(+1) ortho bromination of phenol arenium ----------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0266367092,-0.0040119378,-0.0102952255 C,0,0.0606275288,0.0640423549,1.4809337258 C,0,1.2710283121,0.0205801348,2.1745077472 C,0,2.4550151598,-0.0077452877,1.4509691891 C,0,2.5048037789,-0.0054692,0.0228069098 C,0,1.3473520839,0.0054913875,-0.6873221462 H,0,1.3380256361,-0.0058171016,-1.7726072235 H,0,3.4673566219,-0.0204186806,-0.476192231 H,0,3.3926109732,-0.0286245969,2.0010753791 H,0,1.2848108745,0.0310511154,3.2607384856 O,0,-1.1176953554,0.1779499902,2.0380228619 H,0,-1.0787755423,0.1931652799,3.014726337 H,0,-0.6861447431,0.7131424929,-0.4255901118 Br,0,-0.7477714831,-1.8025684277,-0.4448370552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4842 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0058 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3957 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.3083 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3879 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0864 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.429 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.358 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0843 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(11,12) 0.9776 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.7869 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.3693 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 105.4273 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 113.7506 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 104.5058 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 104.7276 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9714 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 114.1238 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 124.9013 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.7773 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.5023 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 120.7067 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.4157 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.1832 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.4006 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5334 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.3949 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.07 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.3238 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 116.6419 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.0138 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 113.011 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -5.3255 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 174.0242 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -137.3433 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,11) 42.0064 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 109.6293 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,11) -71.021 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 3.8436 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -177.773 calculate D2E/DX2 analytically ! ! D9 D(13,1,6,5) 134.7414 calculate D2E/DX2 analytically ! ! D10 D(13,1,6,7) -46.8752 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,5) -111.6342 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,7) 66.7491 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 3.7676 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) -177.5711 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -175.5087 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,10) 3.1526 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,12) 178.216 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,12) -2.4638 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.5127 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) 179.2281 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,5) -179.1711 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,9) 0.5696 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9815 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,8) 179.4968 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) 179.2782 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,8) -0.2435 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.8681 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) -179.1639 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,1) 178.6454 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,7) 0.3496 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 0.026637 -0.004012 -0.010295 2 6 0 0.060628 0.064042 1.480934 3 6 0 1.271028 0.020580 2.174508 4 6 0 2.455015 -0.007745 1.450969 5 6 0 2.504804 -0.005469 0.022807 6 6 0 1.347352 0.005491 -0.687322 7 1 0 1.338026 -0.005817 -1.772607 8 1 0 3.467357 -0.020419 -0.476192 9 1 0 3.392611 -0.028625 2.001075 10 1 0 1.284811 0.031051 3.260738 11 8 0 -1.117695 0.177950 2.038023 12 1 0 -1.078776 0.193165 3.014726 13 1 0 -0.686145 0.713142 -0.425590 14 35 0 -0.747771 -1.802568 -0.444837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493168 0.000000 3 C 2.514454 1.395709 0.000000 4 C 2.834136 2.395651 1.387853 0.000000 5 C 2.478389 2.846922 2.480463 1.429032 0.000000 6 C 1.484165 2.521988 2.862887 2.408191 1.357976 7 H 2.196699 3.496020 3.947772 3.411615 2.141234 8 H 3.472158 3.929794 3.442637 2.176912 1.084312 9 H 3.921224 3.373611 2.129228 1.087262 2.168475 10 H 3.504839 2.160421 1.086369 2.155493 3.460335 11 O 2.353341 1.308346 2.397789 3.625379 4.149366 12 H 3.226697 1.915054 2.501466 3.869545 4.672588 13 H 1.093086 2.147983 3.327263 3.729348 3.301457 14 Br 2.005827 2.801132 3.776293 4.131987 3.745331 6 7 8 9 10 6 C 0.000000 7 H 1.085384 0.000000 8 H 2.130649 2.492981 0.000000 9 H 3.378125 4.296804 2.478409 0.000000 10 H 3.948639 5.033762 4.327910 2.456244 0.000000 11 O 3.678819 4.537096 5.232908 4.515186 2.699750 12 H 4.430178 5.366478 5.735804 4.590204 2.381878 13 H 2.168959 2.535473 4.218086 4.803662 4.235438 14 Br 2.778025 3.056442 4.576499 5.125635 4.607043 11 12 13 14 11 O 0.000000 12 H 0.977597 0.000000 13 H 2.557744 3.501473 0.000000 14 Br 3.197482 4.007630 2.516539 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 -0.030935 -0.061123 0.829897 2 6 0 -0.804876 1.060255 0.219096 3 6 0 -1.980951 0.817515 -0.492190 4 6 0 -2.466351 -0.481047 -0.557455 5 6 0 -1.818333 -1.595372 0.059380 6 6 0 -0.655658 -1.404011 0.734408 7 1 0 -0.122859 -2.223345 1.206507 8 1 0 -2.259840 -2.582021 -0.026221 9 1 0 -3.390023 -0.657160 -1.103304 10 1 0 -2.516963 1.634620 -0.966770 11 8 0 -0.287242 2.243492 0.428316 12 1 0 -0.791127 2.962501 -0.001593 13 1 0 0.313210 0.193830 1.835581 14 35 0 1.645947 -0.208390 -0.260844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2657147 1.1335957 0.8493233 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 566.0136353663 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= 7.20D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200966/Gau-8636.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) = -2878.88318039 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 0.19706114D+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= 1.48D+02 7.71D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.80D-15 2.22D-09 XBig12= 1.72D+01 6.61D-01. 42 vectors produced by pass 2 Test12= 9.80D-15 2.22D-09 XBig12= 3.08D-01 9.93D-02. 42 vectors produced by pass 3 Test12= 9.80D-15 2.22D-09 XBig12= 1.47D-03 5.12D-03. 42 vectors produced by pass 4 Test12= 9.80D-15 2.22D-09 XBig12= 2.81D-06 1.92D-04. 35 vectors produced by pass 5 Test12= 9.80D-15 2.22D-09 XBig12= 2.76D-09 5.53D-06. 3 vectors produced by pass 6 Test12= 9.80D-15 2.22D-09 XBig12= 2.25D-12 1.94D-07. 2 vectors produced by pass 7 Test12= 9.80D-15 2.22D-09 XBig12= 1.94D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 250 with 45 vectors. Isotropic polarizability for W= 0.000000 79.38 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 -- -483.08575 -62.04732 -56.56898 -56.56384 -56.56376 Alpha occ. eigenvalues -- -19.41934 -10.50787 -10.45087 -10.43257 -10.41764 Alpha occ. eigenvalues -- -10.40359 -10.39235 -8.75808 -6.71442 -6.69775 Alpha occ. eigenvalues -- -6.69761 -2.82941 -2.82491 -2.82477 -2.81150 Alpha occ. eigenvalues -- -2.81149 -1.30884 -1.07162 -0.99390 -0.95965 Alpha occ. eigenvalues -- -0.90788 -0.84670 -0.82233 -0.76342 -0.71050 Alpha occ. eigenvalues -- -0.68559 -0.66081 -0.64712 -0.62657 -0.60690 Alpha occ. eigenvalues -- -0.58319 -0.56400 -0.55113 -0.52488 -0.46215 Alpha occ. eigenvalues -- -0.44923 -0.43767 Alpha virt. eigenvalues -- -0.31095 -0.19609 -0.18146 -0.11898 -0.09097 Alpha virt. eigenvalues -- -0.07245 -0.03610 -0.02356 -0.00337 0.00615 Alpha virt. eigenvalues -- 0.03336 0.05386 0.07046 0.10759 0.12957 Alpha virt. eigenvalues -- 0.15457 0.22803 0.24717 0.26670 0.27248 Alpha virt. eigenvalues -- 0.29375 0.30923 0.32539 0.33402 0.33647 Alpha virt. eigenvalues -- 0.34389 0.35364 0.39042 0.39689 0.40653 Alpha virt. eigenvalues -- 0.41191 0.42405 0.42861 0.44449 0.45686 Alpha virt. eigenvalues -- 0.53581 0.55233 0.58095 0.61406 0.64280 Alpha virt. eigenvalues -- 0.65452 0.67112 0.67719 0.68407 0.72705 Alpha virt. eigenvalues -- 0.73444 0.76749 0.77391 0.77926 0.81715 Alpha virt. eigenvalues -- 0.86684 0.89224 0.91668 0.96477 1.04757 Alpha virt. eigenvalues -- 1.05442 1.10581 1.16927 1.20111 1.21937 Alpha virt. eigenvalues -- 1.25551 1.27202 1.28548 1.39295 1.45963 Alpha virt. eigenvalues -- 1.49613 1.52335 1.54113 1.62342 1.64438 Alpha virt. eigenvalues -- 1.67825 1.70439 1.72390 1.74340 1.79618 Alpha virt. eigenvalues -- 1.84109 1.89710 1.90631 1.97207 2.01217 Alpha virt. eigenvalues -- 2.02188 2.04974 2.10477 2.17552 2.24804 Alpha virt. eigenvalues -- 2.30433 2.34438 2.39394 2.42383 2.43661 Alpha virt. eigenvalues -- 2.47315 2.53219 2.61542 2.72496 2.86849 Alpha virt. eigenvalues -- 3.08709 3.76283 3.86523 3.96266 3.97818 Alpha virt. eigenvalues -- 4.14375 4.22250 4.51709 8.45619 73.00539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265021 0.319245 -0.056970 -0.032793 -0.028272 0.322181 2 C 0.319245 4.571094 0.482175 0.009616 -0.027404 -0.021144 3 C -0.056970 0.482175 5.025831 0.497035 -0.048009 -0.029576 4 C -0.032793 0.009616 0.497035 4.846399 0.475152 -0.015265 5 C -0.028272 -0.027404 -0.048009 0.475152 4.817519 0.584973 6 C 0.322181 -0.021144 -0.029576 -0.015265 0.584973 4.944186 7 H -0.039979 0.003531 0.000175 0.004088 -0.026039 0.366783 8 H 0.004637 -0.000038 0.004537 -0.035762 0.371504 -0.036254 9 H 0.000090 0.003737 -0.032008 0.360734 -0.033590 0.004795 10 H 0.004197 -0.042996 0.362288 -0.025628 0.003964 -0.000220 11 O -0.063972 0.344376 -0.051696 0.003390 0.000217 0.002779 12 H 0.006155 -0.024707 -0.003445 0.000402 0.000020 -0.000172 13 H 0.353860 -0.031294 0.004298 -0.000442 0.002723 -0.031415 14 Br 0.246760 -0.034109 0.005812 -0.003328 0.001550 -0.039958 7 8 9 10 11 12 1 C -0.039979 0.004637 0.000090 0.004197 -0.063972 0.006155 2 C 0.003531 -0.000038 0.003737 -0.042996 0.344376 -0.024707 3 C 0.000175 0.004537 -0.032008 0.362288 -0.051696 -0.003445 4 C 0.004088 -0.035762 0.360734 -0.025628 0.003390 0.000402 5 C -0.026039 0.371504 -0.033590 0.003964 0.000217 0.000020 6 C 0.366783 -0.036254 0.004795 -0.000220 0.002779 -0.000172 7 H 0.457666 -0.004222 -0.000115 0.000007 -0.000036 0.000003 8 H -0.004222 0.476854 -0.004115 -0.000078 0.000001 0.000000 9 H -0.000115 -0.004115 0.467463 -0.004835 -0.000050 -0.000010 10 H 0.000007 -0.000078 -0.004835 0.488331 -0.003473 0.004683 11 O -0.000036 0.000001 -0.000050 -0.003473 8.038176 0.246574 12 H 0.000003 0.000000 -0.000010 0.004683 0.246574 0.301502 13 H -0.002906 -0.000090 0.000006 -0.000085 -0.000756 -0.000257 14 Br -0.000041 -0.000170 -0.000022 -0.000091 -0.006092 -0.000313 13 14 1 C 0.353860 0.246760 2 C -0.031294 -0.034109 3 C 0.004298 0.005812 4 C -0.000442 -0.003328 5 C 0.002723 0.001550 6 C -0.031415 -0.039958 7 H -0.002906 -0.000041 8 H -0.000090 -0.000170 9 H 0.000006 -0.000022 10 H -0.000085 -0.000091 11 O -0.000756 -0.006092 12 H -0.000257 -0.000313 13 H 0.450780 -0.028600 14 Br -0.028600 34.776762 Mulliken charges: 1 1 C -0.300163 2 C 0.447918 3 C -0.160447 4 C -0.083597 5 C -0.094308 6 C -0.051692 7 H 0.241084 8 H 0.223197 9 H 0.237921 10 H 0.213938 11 O -0.509437 12 H 0.469565 13 H 0.284177 14 Br 0.081842 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015985 2 C 0.447918 3 C 0.053491 4 C 0.154324 5 C 0.128889 6 C 0.189392 11 O -0.039871 14 Br 0.081842 APT charges: 1 1 C -0.035052 2 C 0.816605 3 C -0.397987 4 C 0.515384 5 C -0.262816 6 C 0.161340 7 H 0.099013 8 H 0.101174 9 H 0.097701 10 H 0.091127 11 O -0.694618 12 H 0.387605 13 H 0.111477 14 Br 0.009047 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.076426 2 C 0.816605 3 C -0.306860 4 C 0.613085 5 C -0.161642 6 C 0.260353 11 O -0.307013 14 Br 0.009047 Electronic spatial extent (au): = 1279.9546 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0826 Y= 1.2026 Z= 0.3577 Tot= 6.2107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1737 YY= -36.8533 ZZ= -52.3412 XY= -1.9169 XZ= 3.8769 YZ= -3.1688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2824 YY= 5.6028 ZZ= -9.8852 XY= -1.9169 XZ= 3.8769 YZ= -3.1688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6575 YYY= 27.6572 ZZZ= -1.3005 XYY= -11.7701 XXY= -3.8706 XXZ= -21.9688 XZZ= 15.7025 YZZ= -0.0470 YYZ= -3.6400 XYZ= 0.6897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.7381 YYYY= -311.5146 ZZZZ= -138.0476 XXXY= 3.2035 XXXZ= 24.4856 YYYX= -37.2281 YYYZ= -18.6807 ZZZX= -6.3482 ZZZY= 3.5032 XXYY= -180.7879 XXZZ= -153.0355 YYZZ= -102.9131 XXYZ= 4.7601 YYXZ= 3.8999 ZZXY= -6.7869 N-N= 5.660136353663D+02 E-N=-7.963630923553D+03 KE= 2.860258580850D+03 Exact polarizability: 98.698 3.881 88.993 10.782 -3.754 50.448 Approx polarizability: 170.589 10.751 157.422 20.119 -4.275 87.142 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 --- -8.5677 -0.0141 -0.0090 0.0069 5.5336 11.0253 Low frequencies --- 72.5925 160.4770 177.7209 Diagonal vibrational polarizability: 36.7468939 13.6383591 10.1162521 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 -- 72.5727 160.4766 177.7207 Red. masses -- 6.0764 6.3048 5.8464 Frc consts -- 0.0189 0.0957 0.1088 IR Inten -- 5.4004 0.6578 3.5782 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.16 -0.02 -0.18 0.05 -0.01 0.03 0.11 2 6 0.05 0.04 0.07 0.12 -0.14 -0.01 0.03 0.02 0.06 3 6 0.21 -0.03 -0.16 0.16 -0.06 -0.12 -0.06 0.03 0.22 4 6 0.25 -0.05 -0.18 -0.01 0.01 -0.01 0.09 -0.02 0.00 5 6 0.15 0.01 0.03 -0.17 -0.03 0.12 0.22 -0.06 -0.22 6 6 0.03 0.07 0.21 -0.12 -0.14 0.07 0.11 -0.02 -0.04 7 1 -0.03 0.11 0.35 -0.21 -0.18 0.10 0.13 0.00 -0.05 8 1 0.17 0.00 0.03 -0.31 0.03 0.21 0.36 -0.11 -0.45 9 1 0.37 -0.10 -0.35 0.00 0.07 -0.04 0.11 -0.03 -0.02 10 1 0.27 -0.07 -0.30 0.32 -0.03 -0.26 -0.14 0.03 0.32 11 8 -0.06 0.06 0.20 0.26 -0.20 -0.04 0.23 -0.01 -0.23 12 1 0.00 0.04 0.09 0.41 -0.16 -0.15 0.28 -0.02 -0.30 13 1 0.13 0.13 0.10 -0.04 -0.21 0.07 -0.02 0.00 0.12 14 35 -0.11 -0.03 -0.06 -0.05 0.13 -0.01 -0.11 0.01 0.03 4 5 6 A A A Frequencies -- 316.2085 420.7945 450.2326 Red. masses -- 3.9145 3.8554 2.9289 Frc consts -- 0.2306 0.4022 0.3498 IR Inten -- 1.5798 8.6198 2.2104 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.06 0.07 -0.09 0.19 0.05 -0.02 -0.14 2 6 0.08 0.02 -0.12 0.10 -0.04 0.16 -0.01 0.06 0.07 3 6 0.14 -0.02 -0.18 0.18 -0.04 0.05 -0.01 0.00 0.11 4 6 -0.05 0.02 0.20 -0.02 0.07 0.03 0.13 -0.05 -0.11 5 6 0.05 0.00 0.04 -0.07 0.01 -0.05 -0.12 -0.02 0.19 6 6 0.19 -0.02 -0.21 -0.05 -0.08 -0.05 0.07 -0.04 -0.14 7 1 0.38 -0.04 -0.45 -0.08 -0.18 -0.18 0.22 -0.04 -0.31 8 1 0.06 0.00 0.05 -0.08 0.03 -0.14 -0.20 0.00 0.30 9 1 -0.25 0.06 0.52 -0.04 0.21 0.02 0.39 -0.09 -0.53 10 1 0.14 -0.06 -0.24 0.34 0.03 -0.01 0.04 -0.05 -0.04 11 8 -0.01 0.03 0.06 -0.19 0.14 -0.16 0.03 0.08 -0.05 12 1 0.01 0.04 0.06 -0.41 -0.17 -0.42 -0.18 0.08 0.20 13 1 -0.08 0.00 -0.01 0.11 -0.27 0.21 -0.01 -0.16 -0.08 14 35 -0.07 -0.01 0.04 0.01 0.00 -0.01 -0.03 0.00 0.02 7 8 9 A A A Frequencies -- 515.2577 534.8763 600.6200 Red. masses -- 6.2578 2.9567 3.8752 Frc consts -- 0.9789 0.4984 0.8237 IR Inten -- 6.1313 20.4699 8.2388 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.04 0.05 -0.14 0.07 0.19 0.13 0.14 0.07 2 6 -0.06 -0.24 0.01 -0.17 0.04 0.16 0.10 -0.06 0.02 3 6 -0.11 0.11 -0.02 -0.04 -0.02 -0.08 0.06 -0.21 0.07 4 6 -0.02 0.16 -0.11 -0.07 -0.04 0.00 -0.19 -0.12 -0.09 5 6 0.11 0.33 0.10 -0.03 0.03 0.06 -0.08 0.02 -0.05 6 6 0.20 0.05 0.01 0.07 0.04 -0.10 -0.07 0.26 -0.08 7 1 0.13 -0.12 -0.19 0.26 -0.01 -0.40 -0.06 0.21 -0.17 8 1 0.10 0.33 0.10 0.11 -0.02 -0.04 0.19 -0.10 0.06 9 1 0.09 -0.06 -0.23 0.06 -0.12 -0.18 -0.18 -0.02 -0.15 10 1 0.10 0.27 0.02 0.14 -0.09 -0.40 0.17 -0.14 0.05 11 8 -0.12 -0.28 -0.08 0.06 -0.03 0.01 0.08 -0.04 0.00 12 1 -0.30 -0.30 0.09 0.43 0.01 -0.36 -0.34 0.03 0.60 13 1 0.13 0.12 0.04 -0.05 -0.03 0.19 0.10 0.09 0.09 14 35 -0.02 0.00 0.01 0.03 -0.01 -0.02 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 619.6630 737.8480 787.7500 Red. masses -- 1.3792 3.3557 1.3751 Frc consts -- 0.3120 1.0764 0.5028 IR Inten -- 80.5270 7.2347 86.3981 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.06 0.15 -0.04 -0.19 0.07 -0.01 -0.07 2 6 0.03 -0.02 0.00 -0.19 0.05 0.27 0.02 0.00 -0.02 3 6 0.01 -0.04 0.04 0.03 -0.02 -0.10 -0.02 0.00 0.02 4 6 -0.02 -0.03 -0.05 -0.06 0.00 0.05 -0.05 0.01 0.05 5 6 -0.02 0.02 0.00 0.07 -0.01 -0.09 -0.02 -0.01 0.01 6 6 0.00 0.06 -0.04 -0.01 0.02 0.02 -0.06 -0.01 0.10 7 1 -0.08 0.07 0.06 -0.26 0.08 0.42 0.21 -0.11 -0.38 8 1 -0.04 0.01 0.16 -0.08 0.04 0.20 0.32 -0.11 -0.57 9 1 -0.06 0.01 0.00 -0.14 0.00 0.19 0.16 -0.05 -0.28 10 1 -0.08 0.01 0.23 0.21 -0.07 -0.40 0.19 -0.05 -0.32 11 8 -0.04 0.00 0.06 0.04 0.00 -0.05 -0.01 0.01 0.02 12 1 0.52 -0.10 -0.76 -0.03 0.04 0.08 0.10 0.00 -0.13 13 1 0.07 -0.03 -0.04 0.35 -0.23 -0.21 0.18 0.10 -0.14 14 35 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 807.8712 878.5235 950.1844 Red. masses -- 4.8200 1.4253 5.6994 Frc consts -- 1.8535 0.6481 3.0318 IR Inten -- 7.2507 11.3611 10.3735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.12 -0.15 -0.02 -0.01 0.02 0.36 0.15 0.20 2 6 -0.03 -0.10 0.07 0.06 -0.01 -0.07 -0.07 0.02 -0.06 3 6 0.18 0.02 0.11 -0.07 0.01 0.11 -0.13 0.17 -0.08 4 6 0.21 0.07 0.16 -0.03 0.00 0.03 0.17 0.03 0.09 5 6 -0.02 -0.08 -0.01 0.04 0.01 -0.04 -0.14 -0.28 -0.05 6 6 -0.09 0.21 -0.07 0.04 -0.01 -0.04 -0.10 0.02 -0.09 7 1 0.14 0.42 0.02 -0.19 0.06 0.32 -0.18 -0.03 -0.07 8 1 0.02 -0.09 -0.12 -0.11 0.05 0.24 -0.38 -0.20 0.07 9 1 0.27 0.27 0.01 0.09 -0.05 -0.16 0.14 0.16 0.10 10 1 0.32 0.00 -0.07 0.44 -0.12 -0.69 -0.21 0.02 -0.26 11 8 -0.09 -0.20 -0.04 -0.01 0.01 0.03 -0.04 -0.10 -0.01 12 1 -0.12 -0.30 -0.14 0.03 0.00 -0.06 0.16 0.10 0.10 13 1 -0.20 0.09 -0.15 -0.14 -0.04 0.07 0.12 0.21 0.28 14 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1006.8224 1022.2527 1047.7664 Red. masses -- 1.4348 2.0083 1.4633 Frc consts -- 0.8569 1.2365 0.9465 IR Inten -- 1.4744 1.0304 1.6066 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 -0.01 0.08 -0.02 0.00 -0.03 0.01 2 6 0.00 0.01 -0.01 0.01 -0.02 0.03 0.02 0.00 -0.01 3 6 -0.01 -0.01 -0.05 0.04 0.07 -0.02 0.02 0.01 -0.07 4 6 0.04 -0.02 0.08 -0.15 0.05 -0.06 -0.09 0.02 0.12 5 6 -0.03 0.07 0.07 -0.04 -0.14 0.07 0.06 -0.03 -0.07 6 6 0.00 0.06 -0.09 0.12 -0.08 -0.02 -0.02 0.03 0.02 7 1 -0.39 0.09 0.39 0.02 0.19 0.58 0.08 0.03 -0.09 8 1 0.34 -0.04 -0.48 0.22 -0.24 -0.24 -0.14 0.01 0.40 9 1 0.18 -0.17 -0.11 -0.05 0.18 -0.29 0.41 -0.15 -0.67 10 1 -0.22 -0.09 0.06 0.22 0.32 0.20 -0.17 0.09 0.27 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.03 0.03 -0.05 -0.06 -0.02 -0.02 -0.02 -0.02 13 1 -0.19 -0.32 0.16 -0.05 0.24 -0.04 -0.06 -0.11 0.05 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 -- 1051.7111 1097.0760 1181.2602 Red. masses -- 2.0153 1.1713 1.3789 Frc consts -- 1.3133 0.8306 1.1336 IR Inten -- 2.4434 11.4302 144.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.13 -0.01 -0.07 -0.01 0.05 0.00 0.05 -0.02 2 6 -0.05 0.02 -0.01 0.03 -0.01 -0.04 0.06 -0.06 0.06 3 6 0.07 -0.14 0.03 -0.02 0.01 -0.01 -0.05 0.05 -0.04 4 6 0.02 0.00 0.08 0.01 0.00 0.02 0.01 -0.04 0.01 5 6 -0.04 0.11 -0.05 -0.02 -0.01 0.01 -0.02 0.01 -0.01 6 6 0.04 -0.14 -0.02 0.02 0.01 -0.05 -0.02 -0.01 -0.02 7 1 -0.28 -0.25 0.16 -0.08 0.05 0.10 -0.04 -0.01 0.00 8 1 -0.35 0.27 -0.23 0.00 -0.01 0.01 -0.16 0.08 -0.10 9 1 0.20 0.02 -0.22 0.06 -0.03 -0.05 0.03 -0.47 0.11 10 1 -0.09 -0.23 0.09 -0.06 -0.01 0.00 -0.07 0.04 -0.06 11 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.07 0.04 0.04 12 1 0.13 0.12 0.07 -0.03 -0.02 0.01 -0.48 -0.52 -0.29 13 1 0.02 0.54 -0.11 0.92 -0.04 -0.31 -0.07 0.29 -0.05 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 -- 1211.5716 1216.6537 1341.4760 Red. masses -- 1.1309 1.0801 1.6580 Frc consts -- 0.9781 0.9420 1.7579 IR Inten -- 4.9525 11.8531 6.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.19 -0.03 2 6 0.02 0.00 0.00 0.01 0.00 0.02 0.02 0.08 -0.03 3 6 -0.03 -0.05 -0.01 -0.02 -0.02 -0.01 0.01 0.00 0.01 4 6 -0.01 0.04 -0.01 0.00 0.05 -0.01 -0.02 -0.01 -0.01 5 6 -0.03 0.00 -0.02 0.02 -0.01 0.02 0.03 0.00 0.02 6 6 0.04 0.00 0.04 0.00 0.00 -0.01 0.00 -0.07 0.04 7 1 0.49 0.38 0.20 -0.18 -0.15 -0.06 -0.23 -0.31 -0.11 8 1 -0.38 0.17 -0.27 0.32 -0.16 0.23 0.05 -0.01 0.02 9 1 -0.02 0.23 -0.06 -0.03 0.55 -0.12 -0.02 0.03 -0.03 10 1 -0.27 -0.27 -0.11 -0.37 -0.34 -0.17 0.01 0.01 0.01 11 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 -0.06 0.01 12 1 -0.09 -0.11 -0.05 -0.20 -0.23 -0.12 -0.20 -0.27 -0.09 13 1 0.02 -0.27 0.08 -0.04 0.22 -0.05 0.10 -0.79 0.17 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 -- 1389.3821 1460.8780 1466.3591 Red. masses -- 1.5958 2.1786 3.7297 Frc consts -- 1.8150 2.7394 4.7251 IR Inten -- 85.2479 149.6724 34.5627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.05 0.02 -0.04 0.00 -0.15 0.03 2 6 0.10 0.06 0.06 0.15 -0.05 0.11 -0.06 0.22 -0.07 3 6 0.05 0.05 0.02 -0.06 -0.01 -0.04 0.20 0.16 0.10 4 6 -0.03 0.06 -0.03 -0.04 0.08 -0.04 -0.10 -0.12 -0.04 5 6 -0.02 0.03 -0.02 0.13 -0.11 0.10 -0.04 -0.06 -0.01 6 6 -0.06 -0.08 -0.02 0.01 0.08 -0.02 0.15 0.14 0.07 7 1 0.23 0.19 0.12 -0.41 -0.28 -0.19 -0.26 -0.25 -0.12 8 1 0.32 -0.14 0.22 -0.48 0.19 -0.33 -0.39 0.11 -0.26 9 1 0.00 -0.55 0.10 -0.04 -0.05 -0.01 -0.11 -0.19 -0.04 10 1 -0.39 -0.36 -0.18 -0.20 -0.13 -0.10 -0.28 -0.28 -0.13 11 8 -0.05 -0.07 -0.03 -0.04 0.00 -0.03 -0.03 -0.10 0.00 12 1 0.16 0.14 0.09 0.25 0.28 0.13 -0.18 -0.27 -0.09 13 1 -0.01 0.07 -0.01 -0.05 0.04 -0.04 -0.05 0.19 -0.05 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 -- 1534.3692 1582.9946 1674.2877 Red. masses -- 3.7353 3.8565 5.5539 Frc consts -- 5.1812 5.6938 9.1730 IR Inten -- 302.3305 57.0700 159.4447 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.04 0.03 -0.02 0.02 0.06 0.04 0.04 2 6 0.07 0.34 0.01 -0.20 -0.03 -0.13 -0.16 -0.11 -0.10 3 6 -0.11 -0.17 -0.04 0.07 -0.16 0.08 0.18 0.16 0.09 4 6 0.01 0.06 0.00 -0.01 0.35 -0.07 -0.10 -0.12 -0.04 5 6 0.13 0.00 0.08 0.03 -0.13 0.04 0.31 0.02 0.19 6 6 -0.13 -0.03 -0.09 0.01 0.04 0.00 -0.30 -0.11 -0.17 7 1 0.13 0.24 0.05 -0.11 -0.07 -0.06 0.18 0.38 0.05 8 1 -0.08 0.12 -0.06 -0.01 -0.13 0.02 -0.22 0.34 -0.19 9 1 0.01 0.08 0.00 0.06 -0.74 0.18 -0.14 0.22 -0.13 10 1 0.43 0.36 0.22 0.06 -0.22 0.07 -0.22 -0.22 -0.11 11 8 -0.02 -0.13 0.00 0.06 0.06 0.03 0.03 0.05 0.01 12 1 -0.22 -0.32 -0.12 -0.17 -0.15 -0.09 -0.05 -0.03 -0.03 13 1 -0.01 0.35 -0.06 0.05 -0.09 0.03 0.11 0.03 0.02 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 -- 3131.7296 3210.1792 3221.0240 Red. masses -- 1.0853 1.0906 1.0947 Frc consts -- 6.2715 6.6217 6.6914 IR Inten -- 18.2798 1.3854 1.7685 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 0.05 -0.03 -0.02 0.04 -0.02 4 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.06 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.02 -0.02 0.01 0.02 -0.03 0.02 -0.04 0.06 -0.04 8 1 0.00 0.00 0.00 0.03 0.07 0.01 -0.09 -0.19 -0.02 9 1 0.00 0.00 0.00 -0.46 -0.09 -0.27 0.68 0.13 0.40 10 1 0.00 0.00 0.00 0.41 -0.62 0.36 0.27 -0.41 0.24 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.34 -0.23 -0.91 0.00 0.00 0.00 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 34 35 36 A A A Frequencies -- 3233.4461 3246.3778 3665.7436 Red. masses -- 1.0901 1.0986 1.0665 Frc consts -- 6.7152 6.8215 8.4439 IR Inten -- 4.9336 4.3159 216.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.02 0.04 0.00 -0.03 -0.07 -0.01 0.00 0.00 0.00 6 6 0.04 -0.05 0.03 0.03 -0.03 0.02 0.00 0.00 0.00 7 1 -0.41 0.63 -0.36 -0.27 0.41 -0.24 0.00 0.00 0.00 8 1 -0.21 -0.47 -0.04 0.34 0.75 0.07 0.00 0.00 0.00 9 1 -0.16 -0.03 -0.10 0.12 0.02 0.07 0.00 0.00 0.00 10 1 -0.02 0.03 -0.02 0.02 -0.03 0.02 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 -0.74 0.43 13 1 -0.01 -0.01 -0.02 -0.01 -0.01 -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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 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 -- 796.543895 1592.050144 2124.916619 X 0.999390 0.022650 0.026585 Y -0.022043 0.999494 -0.022925 Z -0.027091 0.022325 0.999384 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10874 0.05440 0.04076 Rotational constants (GHZ): 2.26571 1.13360 0.84932 Zero-point vibrational energy 281265.7 (Joules/Mol) 67.22413 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.42 230.89 255.70 454.95 605.43 (Kelvin) 647.78 741.34 769.57 864.16 891.56 1061.60 1133.40 1162.35 1264.00 1367.10 1448.59 1470.79 1507.50 1513.18 1578.45 1699.57 1743.18 1750.49 1930.08 1999.01 2101.87 2109.76 2207.61 2277.57 2408.92 4505.85 4618.73 4634.33 4652.20 4670.81 5274.18 Zero-point correction= 0.107128 (Hartree/Particle) Thermal correction to Energy= 0.114250 Thermal correction to Enthalpy= 0.115195 Thermal correction to Gibbs Free Energy= 0.074170 Sum of electronic and zero-point Energies= -2878.776052 Sum of electronic and thermal Energies= -2878.768930 Sum of electronic and thermal Enthalpies= -2878.767986 Sum of electronic and thermal Free Energies= -2878.809010 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.693 26.398 86.343 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.351 Rotational 0.889 2.981 29.379 Vibrational 69.916 20.436 15.614 Vibration 1 0.599 1.967 4.082 Vibration 2 0.622 1.891 2.544 Vibration 3 0.628 1.870 2.352 Vibration 4 0.703 1.643 1.330 Vibration 5 0.783 1.425 0.889 Vibration 6 0.809 1.360 0.795 Vibration 7 0.870 1.216 0.621 Vibration 8 0.890 1.173 0.576 Vibration 9 0.959 1.030 0.449 Vibration 10 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.765957D-34 -34.115796 -78.554522 Total V=0 0.144468D+16 15.159772 34.906666 Vib (Bot) 0.145791D-47 -47.836271 -110.147084 Vib (Bot) 1 0.284087D+01 0.453451 1.044110 Vib (Bot) 2 0.125960D+01 0.100232 0.230792 Vib (Bot) 3 0.113103D+01 0.053475 0.123130 Vib (Bot) 4 0.595830D+00 -0.224877 -0.517799 Vib (Bot) 5 0.417027D+00 -0.379836 -0.874604 Vib (Bot) 6 0.380814D+00 -0.419287 -0.965444 Vib (Bot) 7 0.314628D+00 -0.502202 -1.156363 Vib (Bot) 8 0.297642D+00 -0.526306 -1.211865 Vib (Bot) 9 0.248451D+00 -0.604760 -1.392510 Vib (Bot) 10 0.236084D+00 -0.626933 -1.443566 Vib (V=0) 0.274978D+02 1.439297 3.314105 Vib (V=0) 1 0.338453D+01 0.529499 1.219216 Vib (V=0) 2 0.185521D+01 0.268392 0.617996 Vib (V=0) 3 0.173662D+01 0.239705 0.551942 Vib (V=0) 4 0.127783D+01 0.106472 0.245160 Vib (V=0) 5 0.115109D+01 0.061107 0.140705 Vib (V=0) 6 0.112851D+01 0.052504 0.120894 Vib (V=0) 7 0.109075D+01 0.037727 0.086870 Vib (V=0) 8 0.108189D+01 0.034181 0.078705 Vib (V=0) 9 0.105833D+01 0.024619 0.056688 Vib (V=0) 10 0.105293D+01 0.022401 0.051580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.894076D+08 7.951374 18.308716 Rotational 0.587625D+06 5.769101 13.283845 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018190 0.000032349 0.000013635 2 6 0.000108391 -0.000022416 -0.000050804 3 6 0.000003553 0.000003886 0.000004586 4 6 0.000009351 -0.000026567 -0.000025139 5 6 0.000006980 0.000009510 0.000041614 6 6 -0.000014588 0.000000952 -0.000014193 7 1 0.000006393 0.000006258 0.000002040 8 1 0.000000098 0.000004919 -0.000000972 9 1 -0.000004516 0.000007014 0.000007493 10 1 -0.000009548 -0.000006313 -0.000015599 11 8 -0.000124013 0.000010554 0.000045037 12 1 -0.000004316 -0.000007311 0.000009574 13 1 0.000003890 0.000002225 -0.000004489 14 35 0.000000135 -0.000015058 -0.000012784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124013 RMS 0.000030425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137223 RMS 0.000017945 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 --- 0.00428 0.01149 0.01378 0.01803 0.01861 Eigenvalues --- 0.02097 0.02287 0.02890 0.03211 0.03274 Eigenvalues --- 0.04909 0.09447 0.10840 0.11455 0.11879 Eigenvalues --- 0.12473 0.12905 0.15512 0.17014 0.18007 Eigenvalues --- 0.18679 0.20950 0.22707 0.29881 0.30594 Eigenvalues --- 0.34876 0.35231 0.36370 0.36554 0.36872 Eigenvalues --- 0.37011 0.41494 0.47169 0.48460 0.54321 Eigenvalues --- 0.57732 Angle between quadratic step and forces= 67.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013234 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82168 0.00000 0.00000 -0.00006 -0.00006 2.82161 R2 2.80466 -0.00001 0.00000 -0.00004 -0.00004 2.80463 R3 2.06563 0.00000 0.00000 -0.00001 -0.00001 2.06562 R4 3.79046 0.00002 0.00000 0.00023 0.00023 3.79069 R5 2.63751 0.00000 0.00000 -0.00004 -0.00004 2.63747 R6 2.47241 0.00014 0.00000 0.00027 0.00027 2.47269 R7 2.62266 0.00000 0.00000 0.00004 0.00004 2.62270 R8 2.05294 -0.00002 0.00000 -0.00005 -0.00005 2.05289 R9 2.70048 -0.00002 0.00000 -0.00010 -0.00010 2.70038 R10 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 R11 2.56620 0.00001 0.00000 0.00005 0.00005 2.56625 R12 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R13 2.05108 0.00000 0.00000 -0.00001 -0.00001 2.05107 R14 1.84739 0.00001 0.00000 0.00002 0.00002 1.84741 A1 2.02086 0.00001 0.00000 0.00004 0.00004 2.02090 A2 1.94376 0.00000 0.00000 0.00014 0.00014 1.94390 A3 1.84005 0.00000 0.00000 -0.00010 -0.00010 1.83995 A4 1.98532 0.00000 0.00000 0.00007 0.00007 1.98540 A5 1.82397 -0.00001 0.00000 -0.00019 -0.00019 1.82378 A6 1.82784 0.00000 0.00000 -0.00001 -0.00001 1.82783 A7 2.11135 -0.00001 0.00000 -0.00003 -0.00003 2.11132 A8 1.99184 0.00001 0.00000 0.00000 0.00000 1.99184 A9 2.17994 0.00000 0.00000 0.00003 0.00003 2.17996 A10 2.07305 0.00001 0.00000 0.00003 0.00003 2.07308 A11 2.10316 -0.00001 0.00000 -0.00004 -0.00004 2.10312 A12 2.10673 0.00000 0.00000 0.00001 0.00001 2.10674 A13 2.15401 0.00000 0.00000 -0.00002 -0.00002 2.15399 A14 2.06269 0.00000 0.00000 -0.00004 -0.00004 2.06264 A15 2.06648 0.00001 0.00000 0.00006 0.00006 2.06654 A16 2.08625 0.00000 0.00000 0.00001 0.00001 2.08626 A17 2.08383 0.00000 0.00000 0.00006 0.00006 2.08389 A18 2.11307 -0.00001 0.00000 -0.00007 -0.00007 2.11300 A19 2.11750 0.00000 0.00000 -0.00003 -0.00003 2.11747 A20 2.03578 0.00000 0.00000 0.00004 0.00004 2.03582 A21 2.12954 0.00000 0.00000 -0.00001 -0.00001 2.12953 A22 1.97241 0.00000 0.00000 -0.00007 -0.00007 1.97234 D1 -0.09295 0.00000 0.00000 0.00001 0.00001 -0.09294 D2 3.03730 0.00000 0.00000 -0.00005 -0.00005 3.03724 D3 -2.39709 0.00000 0.00000 -0.00027 -0.00027 -2.39737 D4 0.73315 0.00000 0.00000 -0.00034 -0.00034 0.73281 D5 1.91339 0.00000 0.00000 -0.00027 -0.00027 1.91312 D6 -1.23955 -0.00001 0.00000 -0.00033 -0.00033 -1.23988 D7 0.06708 0.00000 0.00000 0.00002 0.00002 0.06710 D8 -3.10272 0.00000 0.00000 0.00000 0.00000 -3.10272 D9 2.35168 0.00000 0.00000 0.00034 0.00034 2.35202 D10 -0.81813 0.00000 0.00000 0.00032 0.00032 -0.81780 D11 -1.94839 0.00000 0.00000 0.00024 0.00024 -1.94814 D12 1.16499 0.00000 0.00000 0.00023 0.00023 1.16522 D13 0.06576 0.00000 0.00000 -0.00006 -0.00006 0.06570 D14 -3.09920 0.00000 0.00000 -0.00007 -0.00007 -3.09927 D15 -3.06320 0.00000 0.00000 0.00001 0.00001 -3.06320 D16 0.05502 0.00000 0.00000 0.00000 0.00000 0.05503 D17 3.11046 0.00000 0.00000 -0.00006 -0.00006 3.11039 D18 -0.04300 0.00000 0.00000 -0.00013 -0.00013 -0.04313 D19 -0.00895 0.00000 0.00000 0.00008 0.00008 -0.00886 D20 3.12812 0.00000 0.00000 -0.00016 -0.00016 3.12796 D21 -3.12713 0.00000 0.00000 0.00009 0.00009 -3.12703 D22 0.00994 0.00000 0.00000 -0.00015 -0.00015 0.00979 D23 -0.01713 0.00000 0.00000 -0.00006 -0.00006 -0.01719 D24 3.13281 0.00000 0.00000 -0.00005 -0.00005 3.13276 D25 3.12900 0.00000 0.00000 0.00019 0.00019 3.12919 D26 -0.00425 0.00000 0.00000 0.00020 0.00020 -0.00405 D27 -0.01515 0.00000 0.00000 0.00001 0.00001 -0.01514 D28 -3.12700 0.00000 0.00000 0.00002 0.00002 -3.12698 D29 3.11795 0.00000 0.00000 0.00000 0.00000 3.11795 D30 0.00610 0.00000 0.00000 0.00001 0.00001 0.00612 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.969883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4842 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0058 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3957 -DE/DX = 0.0 ! ! R6 R(2,11) 1.3083 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3879 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0864 -DE/DX = 0.0 ! ! R9 R(4,5) 1.429 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0873 -DE/DX = 0.0 ! ! R11 R(5,6) 1.358 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0843 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,12) 0.9776 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.7869 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.3693 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.4273 -DE/DX = 0.0 ! ! A4 A(6,1,13) 113.7506 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.5058 -DE/DX = 0.0 ! ! A6 A(13,1,14) 104.7276 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9714 -DE/DX = 0.0 ! ! A8 A(1,2,11) 114.1238 -DE/DX = 0.0 ! ! A9 A(3,2,11) 124.9013 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.7773 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.5023 -DE/DX = 0.0 ! ! A12 A(4,3,10) 120.7067 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.4157 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.1832 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.4006 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5334 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.3949 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.07 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.3238 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.6419 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.0138 -DE/DX = 0.0 ! ! A22 A(2,11,12) 113.011 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -5.3255 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 174.0242 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -137.3433 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 42.0064 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 109.6293 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -71.021 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 3.8436 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -177.773 -DE/DX = 0.0 ! ! D9 D(13,1,6,5) 134.7414 -DE/DX = 0.0 ! ! D10 D(13,1,6,7) -46.8752 -DE/DX = 0.0 ! ! D11 D(14,1,6,5) -111.6342 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) 66.7491 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 3.7676 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -177.5711 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -175.5087 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) 3.1526 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) 178.216 -DE/DX = 0.0 ! ! D18 D(3,2,11,12) -2.4638 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.5127 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) 179.2281 -DE/DX = 0.0 ! ! D21 D(10,3,4,5) -179.1711 -DE/DX = 0.0 ! ! D22 D(10,3,4,9) 0.5696 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9815 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 179.4968 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 179.2782 -DE/DX = 0.0 ! ! D26 D(9,4,5,8) -0.2435 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.8681 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -179.1639 -DE/DX = 0.0 ! ! D29 D(8,5,6,1) 178.6454 -DE/DX = 0.0 ! ! D30 D(8,5,6,7) 0.3496 -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) ortho bromination of phenol arenium\\1,1\C,0.02 66367092,-0.0040119378,-0.0102952255\C,0.0606275288,0.0640423549,1.480 9337258\C,1.2710283121,0.0205801348,2.1745077472\C,2.4550151598,-0.007 7452877,1.4509691891\C,2.5048037789,-0.0054692,0.0228069098\C,1.347352 0839,0.0054913875,-0.6873221462\H,1.3380256361,-0.0058171016,-1.772607 2235\H,3.4673566219,-0.0204186806,-0.476192231\H,3.3926109732,-0.02862 45969,2.0010753791\H,1.2848108745,0.0310511154,3.2607384856\O,-1.11769 53554,0.1779499902,2.0380228619\H,-1.0787755423,0.1931652799,3.0147263 37\H,-0.6861447431,0.7131424929,-0.4255901118\Br,-0.7477714831,-1.8025 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AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 7 minutes 59.6 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 09:10:32 2018.