Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200965/Gau-6406.inp" -scrdir="/scratch/webmo-13362/200965/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6407. 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) meta 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 O 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Br 1 B13 2 A12 3 D11 0 Variables: B1 1.48125 B2 1.35649 B3 1.43267 B4 1.43157 B5 1.48149 B6 1.08575 B7 1.08475 B8 1.307 B9 1.08689 B10 0.90203 B11 1.08582 B12 1.09465 B13 2.01028 A1 121.86858 A2 119.0875 A3 122.055 A4 115.9646 A5 117.28459 A6 122.63026 A7 122.22522 A8 121.25821 A9 123.85395 A10 117.3555 A11 112.16125 A12 105.45597 D1 0.33074 D2 0.22 D3 -0.68894 D4 -179.79053 D5 179.43692 D6 -179.55835 D7 -179.24035 D8 -165.57215 D9 179.71326 D10 -131.56107 D11 116.42964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4813 estimate D2E/DX2 ! ! R2 R(1,6) 1.4815 estimate D2E/DX2 ! ! R3 R(1,13) 1.0946 estimate D2E/DX2 ! ! R4 R(1,14) 2.0103 estimate D2E/DX2 ! ! R5 R(2,3) 1.3565 estimate D2E/DX2 ! ! R6 R(2,12) 1.0858 estimate D2E/DX2 ! ! R7 R(3,4) 1.4327 estimate D2E/DX2 ! ! R8 R(3,10) 1.0869 estimate D2E/DX2 ! ! R9 R(4,5) 1.4316 estimate D2E/DX2 ! ! R10 R(4,9) 1.307 estimate D2E/DX2 ! ! R11 R(5,6) 1.3555 estimate D2E/DX2 ! ! R12 R(5,8) 1.0847 estimate D2E/DX2 ! ! R13 R(6,7) 1.0857 estimate D2E/DX2 ! ! R14 R(10,11) 0.902 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.9646 estimate D2E/DX2 ! ! A2 A(2,1,13) 112.1613 estimate D2E/DX2 ! ! A3 A(2,1,14) 105.456 estimate D2E/DX2 ! ! A4 A(6,1,13) 112.3158 estimate D2E/DX2 ! ! A5 A(6,1,14) 106.1603 estimate D2E/DX2 ! ! A6 A(13,1,14) 103.5323 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.8686 estimate D2E/DX2 ! ! A8 A(1,2,12) 117.3555 estimate D2E/DX2 ! ! A9 A(3,2,12) 120.7747 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.0875 estimate D2E/DX2 ! ! A11 A(2,3,10) 121.2582 estimate D2E/DX2 ! ! A12 A(4,3,10) 119.6529 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.055 estimate D2E/DX2 ! ! A14 A(3,4,9) 122.2252 estimate D2E/DX2 ! ! A15 A(5,4,9) 115.7194 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.1216 estimate D2E/DX2 ! ! A17 A(4,5,8) 118.2461 estimate D2E/DX2 ! ! A18 A(6,5,8) 122.6303 estimate D2E/DX2 ! ! A19 A(1,6,5) 121.8989 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.2846 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.8157 estimate D2E/DX2 ! ! A22 A(3,10,11) 123.854 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.6889 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.7133 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -131.5611 estimate D2E/DX2 ! ! D4 D(13,1,2,12) 48.8411 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 116.4296 estimate D2E/DX2 ! ! D6 D(14,1,2,12) -63.1682 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.5324 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -179.7905 estimate D2E/DX2 ! ! D9 D(13,1,6,5) 131.3314 estimate D2E/DX2 ! ! D10 D(13,1,6,7) -48.9915 estimate D2E/DX2 ! ! D11 D(14,1,6,5) -116.1935 estimate D2E/DX2 ! ! D12 D(14,1,6,7) 63.4836 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.3307 estimate D2E/DX2 ! ! D14 D(1,2,3,10) -179.2404 estimate D2E/DX2 ! ! D15 D(12,2,3,4) 179.915 estimate D2E/DX2 ! ! D16 D(12,2,3,10) 0.3439 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.22 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -179.5583 estimate D2E/DX2 ! ! D19 D(10,3,4,5) 179.7981 estimate D2E/DX2 ! ! D20 D(10,3,4,9) 0.0198 estimate D2E/DX2 ! ! D21 D(2,3,10,11) -165.5722 estimate D2E/DX2 ! ! D22 D(4,3,10,11) 14.8591 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.3728 estimate D2E/DX2 ! ! D24 D(3,4,5,8) -179.8628 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 179.4191 estimate D2E/DX2 ! ! D26 D(9,4,5,8) -0.0709 estimate D2E/DX2 ! ! D27 D(4,5,6,1) -0.0296 estimate D2E/DX2 ! ! D28 D(4,5,6,7) -179.6954 estimate D2E/DX2 ! ! D29 D(8,5,6,1) 179.4369 estimate D2E/DX2 ! ! D30 D(8,5,6,7) -0.2289 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 1.481254 3 6 0 1.152015 0.000000 2.197444 4 6 0 2.404514 0.007227 1.501928 5 6 0 2.479693 0.019123 0.072379 6 6 0 1.331856 0.016015 -0.648618 7 1 0 1.356826 0.019844 -1.734069 8 1 0 3.460912 0.021816 -0.390092 9 1 0 3.550615 -0.000882 2.130128 10 8 0 1.140480 -0.012318 3.284201 11 1 0 1.859256 0.173607 3.796499 12 1 0 -0.964374 -0.006770 1.980201 13 1 0 -0.672560 0.758560 -0.412917 14 35 0 -0.862414 -1.735068 -0.535736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481254 0.000000 3 C 2.481108 1.356491 0.000000 4 C 2.835054 2.404614 1.432672 0.000000 5 C 2.480822 2.852047 2.505793 1.431575 0.000000 6 C 1.481486 2.512061 2.851783 2.403232 1.355498 7 H 2.201901 3.489939 3.936894 3.401395 2.126990 8 H 3.482895 3.934504 3.467971 2.167009 1.084747 9 H 4.140569 3.609419 2.399544 1.306999 2.319829 10 O 3.476610 2.133416 1.086888 2.185099 3.479983 11 H 4.230884 2.974446 1.757073 2.364327 3.778608 12 H 2.202557 1.085823 2.127521 3.402698 3.937265 13 H 1.094646 2.148402 3.273907 3.701286 3.273985 14 Br 2.010282 2.796867 3.812959 4.226167 3.823176 6 7 8 9 10 6 C 0.000000 7 H 1.085745 0.000000 8 H 2.144702 2.496689 0.000000 9 H 3.555925 4.443553 2.521918 0.000000 10 O 3.937574 5.023034 4.345802 2.672221 0.000000 11 H 4.479068 5.555471 4.485073 2.380742 0.902029 12 H 3.490541 4.380009 5.020185 4.517482 2.476057 13 H 2.150491 2.531710 4.198678 4.987889 4.189277 14 Br 2.809601 3.072580 4.668940 5.439582 4.644498 11 12 13 14 11 H 0.000000 12 H 3.362196 0.000000 13 H 4.946862 2.529406 0.000000 14 Br 5.460658 3.054070 2.503859 0.000000 Stoichiometry C6H6BrO(1+) Framework group C1[X(C6H6BrO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251976 0.236556 0.859621 2 6 0 0.713939 -0.861329 0.623465 3 6 0 1.908057 -0.646536 0.016825 4 6 0 2.248070 0.680919 -0.401269 5 6 0 1.368317 1.791260 -0.194907 6 6 0 0.172396 1.582179 0.407947 7 1 0 -0.518051 2.403545 0.573733 8 1 0 1.687173 2.769595 -0.538226 9 1 0 3.377671 0.955657 -0.998568 10 8 0 2.604268 -1.461686 -0.162467 11 1 0 3.470085 -1.343058 -0.385954 12 1 0 0.427788 -1.856524 0.950139 13 1 0 -0.627107 0.242422 1.887966 14 35 0 -1.874415 -0.233613 -0.230270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8817227 0.8829321 0.7316314 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 557.4785857824 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= 6.81D-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. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2878.73499827 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0061 ********************************************************************** 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 -- -483.07955 -62.04112 -56.56283 -56.55761 -56.55758 Alpha occ. eigenvalues -- -19.38981 -10.46419 -10.44746 -10.44088 -10.41830 Alpha occ. eigenvalues -- -10.40305 -10.39999 -8.75187 -6.70836 -6.69140 Alpha occ. eigenvalues -- -6.69139 -2.82334 -2.81868 -2.81866 -2.80517 Alpha occ. eigenvalues -- -2.80517 -1.40878 -1.06587 -0.97956 -0.97689 Alpha occ. eigenvalues -- -0.90310 -0.88966 -0.82739 -0.77504 -0.70999 Alpha occ. eigenvalues -- -0.70072 -0.69081 -0.65044 -0.62812 -0.58757 Alpha occ. eigenvalues -- -0.58090 -0.56483 -0.52720 -0.50551 -0.45664 Alpha occ. eigenvalues -- -0.44234 -0.41276 Alpha virt. eigenvalues -- -0.32216 -0.18588 -0.16359 -0.12634 -0.09680 Alpha virt. eigenvalues -- -0.06458 -0.03559 -0.02178 -0.00537 0.00717 Alpha virt. eigenvalues -- 0.03662 0.05602 0.10379 0.11571 0.13385 Alpha virt. eigenvalues -- 0.18028 0.23460 0.26370 0.27432 0.29747 Alpha virt. eigenvalues -- 0.30070 0.31180 0.31699 0.33188 0.34081 Alpha virt. eigenvalues -- 0.35799 0.36734 0.39561 0.39759 0.41077 Alpha virt. eigenvalues -- 0.41711 0.43982 0.44189 0.45193 0.52084 Alpha virt. eigenvalues -- 0.53272 0.55445 0.59163 0.60538 0.62563 Alpha virt. eigenvalues -- 0.65737 0.67032 0.68603 0.69466 0.72950 Alpha virt. eigenvalues -- 0.74966 0.75160 0.78513 0.79326 0.83549 Alpha virt. eigenvalues -- 0.88614 0.89171 0.94327 1.00238 1.03593 Alpha virt. eigenvalues -- 1.04225 1.12499 1.19685 1.21865 1.24897 Alpha virt. eigenvalues -- 1.27220 1.28247 1.32578 1.40101 1.47788 Alpha virt. eigenvalues -- 1.48340 1.52274 1.55145 1.61363 1.65284 Alpha virt. eigenvalues -- 1.66861 1.72582 1.77212 1.81331 1.81493 Alpha virt. eigenvalues -- 1.86371 1.87655 1.91004 1.95831 2.00468 Alpha virt. eigenvalues -- 2.04711 2.08229 2.13796 2.20332 2.30325 Alpha virt. eigenvalues -- 2.38280 2.41641 2.44248 2.47921 2.51385 Alpha virt. eigenvalues -- 2.56447 2.65075 2.68568 2.93609 3.09384 Alpha virt. eigenvalues -- 3.16784 3.78656 3.88782 3.97039 4.09709 Alpha virt. eigenvalues -- 4.14206 4.35497 4.52694 8.45985 72.96939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138865 0.345327 -0.006155 -0.030409 -0.029564 0.343976 2 C 0.345327 5.150393 0.546378 -0.075197 -0.013599 -0.049540 3 C -0.006155 0.546378 4.322788 0.458529 -0.031557 -0.027443 4 C -0.030409 -0.075197 0.458529 5.209459 0.445939 -0.027025 5 C -0.029564 -0.013599 -0.031557 0.445939 4.806259 0.575539 6 C 0.343976 -0.049540 -0.027443 -0.027025 0.575539 4.957425 7 H -0.040261 0.003732 0.000300 0.004750 -0.028832 0.364935 8 H 0.004397 -0.000075 0.002943 -0.028496 0.365359 -0.034299 9 H 0.000294 0.002221 -0.030126 0.322616 -0.015412 0.002600 10 O 0.002416 -0.067585 0.419155 -0.086293 0.005853 0.000367 11 H -0.000309 0.010465 -0.047675 -0.006568 0.000570 0.000029 12 H -0.034757 0.351559 -0.023577 0.005963 -0.000227 0.003973 13 H 0.357038 -0.032519 0.001841 -0.000358 0.002716 -0.031951 14 Br 0.233573 -0.043293 0.002187 -0.002292 0.002820 -0.033462 7 8 9 10 11 12 1 C -0.040261 0.004397 0.000294 0.002416 -0.000309 -0.034757 2 C 0.003732 -0.000075 0.002221 -0.067585 0.010465 0.351559 3 C 0.000300 0.002943 -0.030126 0.419155 -0.047675 -0.023577 4 C 0.004750 -0.028496 0.322616 -0.086293 -0.006568 0.005963 5 C -0.028832 0.365359 -0.015412 0.005853 0.000570 -0.000227 6 C 0.364935 -0.034299 0.002600 0.000367 0.000029 0.003973 7 H 0.463006 -0.004279 -0.000087 0.000001 -0.000001 -0.000074 8 H -0.004279 0.473945 -0.003177 -0.000086 -0.000022 0.000007 9 H -0.000087 -0.003177 0.496415 -0.000360 0.006296 -0.000074 10 O 0.000001 -0.000086 -0.000360 7.845214 0.286723 -0.000632 11 H -0.000001 -0.000022 0.006296 0.286723 0.295972 -0.000453 12 H -0.000074 0.000007 -0.000074 -0.000632 -0.000453 0.463939 13 H -0.002599 -0.000106 0.000003 -0.000029 0.000009 -0.003143 14 Br -0.000123 -0.000153 -0.000003 -0.000100 0.000006 -0.000323 13 14 1 C 0.357038 0.233573 2 C -0.032519 -0.043293 3 C 0.001841 0.002187 4 C -0.000358 -0.002292 5 C 0.002716 0.002820 6 C -0.031951 -0.033462 7 H -0.002599 -0.000123 8 H -0.000106 -0.000153 9 H 0.000003 -0.000003 10 O -0.000029 -0.000100 11 H 0.000009 0.000006 12 H -0.003143 -0.000323 13 H 0.459958 -0.031946 14 Br -0.031946 34.802804 Mulliken charges: 1 1 C -0.284432 2 C -0.128268 3 C 0.412412 4 C -0.190618 5 C -0.085864 6 C -0.045123 7 H 0.239532 8 H 0.224041 9 H 0.218794 10 O -0.404646 11 H 0.454958 12 H 0.237819 13 H 0.281087 14 Br 0.070306 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003345 2 C 0.109551 3 C 0.412412 4 C 0.028176 5 C 0.138178 6 C 0.194409 10 O 0.050312 14 Br 0.070306 Electronic spatial extent (au): = 1419.1103 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.0711 Y= 1.5387 Z= 0.7063 Tot= 7.2709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1366 YY= -44.9925 ZZ= -52.4264 XY= -0.9960 XZ= -5.2366 YZ= -0.5150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.0485 YY= -3.8073 ZZ= -11.2412 XY= -0.9960 XZ= -5.2366 YZ= -0.5150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.2950 YYY= 4.0335 ZZZ= -2.7250 XYY= -2.3244 XXY= -16.4097 XXZ= -24.9803 XZZ= -15.0730 YZZ= -5.4526 YYZ= -2.6740 XYZ= -3.9958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -668.3588 YYYY= -351.8710 ZZZZ= -119.7659 XXXY= -52.1090 XXXZ= -39.1748 YYYX= 5.4948 YYYZ= -5.1688 ZZZX= 3.1128 ZZZY= 3.7422 XXYY= -201.8403 XXZZ= -181.1956 YYZZ= -87.2914 XXYZ= 2.8102 YYXZ= -10.0713 ZZXY= -2.5294 N-N= 5.574785857824D+02 E-N=-7.947242688321D+03 KE= 2.861229468510D+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 0.009445958 0.002584720 0.012655444 2 6 -0.034185710 -0.000316864 -0.047977482 3 6 0.050244058 0.005659949 -0.446584642 4 6 0.068098398 0.000558594 -0.017174649 5 6 0.013176360 0.000478027 0.029526928 6 6 -0.015293595 -0.001945274 -0.015423716 7 1 -0.000528168 -0.000296052 -0.000267785 8 1 -0.001436931 0.000112395 -0.002779273 9 1 -0.074649266 0.000446200 -0.033072374 10 8 -0.083226460 -0.017661209 0.475954398 11 1 0.067046373 0.012421090 0.046525085 12 1 0.001431224 -0.000087455 0.002209813 13 1 -0.000228311 0.000253914 -0.001082313 14 35 0.000106069 -0.002208034 -0.002509434 ------------------------------------------------------------------- Cartesian Forces: Max 0.475954398 RMS 0.104591759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.522644034 RMS 0.066501358 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 --- 0.01115 0.01594 0.01663 0.01696 0.01964 Eigenvalues --- 0.02069 0.02248 0.02805 0.04925 0.05834 Eigenvalues --- 0.07518 0.11801 0.13772 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16828 0.18254 Eigenvalues --- 0.22000 0.22432 0.23488 0.24999 0.33139 Eigenvalues --- 0.33938 0.34281 0.35300 0.35309 0.35427 Eigenvalues --- 0.39329 0.40116 0.50549 0.53768 0.70073 Eigenvalues --- 1.90627 RFO step: Lambda=-1.68513610D-01 EMin= 1.11503044D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.05561161 RMS(Int)= 0.00031681 Iteration 2 RMS(Cart)= 0.00040075 RMS(Int)= 0.00007451 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79916 -0.00537 0.00000 -0.00743 -0.00746 2.79170 R2 2.79960 -0.00617 0.00000 -0.01024 -0.01038 2.78923 R3 2.06858 0.00072 0.00000 0.00110 0.00110 2.06968 R4 3.79888 0.00254 0.00000 0.00648 0.00648 3.80537 R5 2.56340 0.04858 0.00000 0.05505 0.05514 2.61854 R6 2.05191 -0.00026 0.00000 -0.00038 -0.00038 2.05152 R7 2.70736 0.01550 0.00000 0.02179 0.02192 2.72928 R8 2.05392 0.52264 0.00000 0.19733 0.19733 2.25125 R9 2.70528 -0.01450 0.00000 -0.02034 -0.02030 2.68498 R10 2.46987 -0.08136 0.00000 -0.18155 -0.18155 2.28832 R11 2.56152 0.01245 0.00000 0.01271 0.01262 2.57414 R12 2.04988 -0.00011 0.00000 -0.00017 -0.00017 2.04970 R13 2.05176 0.00026 0.00000 0.00038 0.00038 2.05214 R14 1.70459 0.08242 0.00000 0.07427 0.07427 1.77886 A1 2.02396 0.00736 0.00000 0.01417 0.01399 2.03795 A2 1.95758 -0.00191 0.00000 -0.00264 -0.00257 1.95501 A3 1.84055 0.00103 0.00000 0.00344 0.00352 1.84408 A4 1.96028 -0.00295 0.00000 -0.00592 -0.00588 1.95440 A5 1.85285 -0.00491 0.00000 -0.01054 -0.01053 1.84231 A6 1.80698 0.00067 0.00000 -0.00010 -0.00016 1.80682 A7 2.12701 0.00588 0.00000 0.01427 0.01434 2.14135 A8 2.04824 -0.00025 0.00000 -0.00072 -0.00075 2.04749 A9 2.10792 -0.00563 0.00000 -0.01356 -0.01359 2.09432 A10 2.07847 -0.02869 0.00000 -0.05144 -0.05120 2.02727 A11 2.11635 0.00424 0.00000 0.00680 0.00668 2.12303 A12 2.08834 0.02444 0.00000 0.04462 0.04449 2.13283 A13 2.13026 0.01668 0.00000 0.03299 0.03317 2.16343 A14 2.13323 -0.01683 0.00000 -0.03674 -0.03683 2.09641 A15 2.01969 0.00015 0.00000 0.00375 0.00366 2.02334 A16 2.07906 0.00354 0.00000 0.00338 0.00332 2.08238 A17 2.06378 0.00144 0.00000 0.00596 0.00599 2.06977 A18 2.14030 -0.00498 0.00000 -0.00935 -0.00932 2.13099 A19 2.12754 -0.00475 0.00000 -0.01338 -0.01361 2.11392 A20 2.04700 0.00182 0.00000 0.00537 0.00548 2.05249 A21 2.10863 0.00293 0.00000 0.00801 0.00813 2.11676 A22 2.16166 -0.00051 0.00000 -0.00121 -0.00121 2.16045 D1 -0.01202 0.00018 0.00000 0.00020 0.00019 -0.01183 D2 3.13659 0.00058 0.00000 0.00161 0.00160 3.13819 D3 -2.29617 -0.00065 0.00000 -0.00208 -0.00206 -2.29824 D4 0.85244 -0.00025 0.00000 -0.00066 -0.00065 0.85179 D5 2.03208 -0.00111 0.00000 -0.00263 -0.00262 2.02946 D6 -1.10249 -0.00072 0.00000 -0.00121 -0.00120 -1.10370 D7 0.00929 -0.00016 0.00000 -0.00064 -0.00065 0.00865 D8 -3.13794 0.00001 0.00000 -0.00028 -0.00029 -3.13823 D9 2.29217 0.00117 0.00000 0.00320 0.00317 2.29533 D10 -0.85506 0.00134 0.00000 0.00357 0.00352 -0.85154 D11 -2.02796 -0.00224 0.00000 -0.00573 -0.00566 -2.03362 D12 1.10800 -0.00207 0.00000 -0.00536 -0.00530 1.10269 D13 0.00577 -0.00022 0.00000 -0.00027 -0.00024 0.00553 D14 -3.12833 0.00050 0.00000 0.00236 0.00232 -3.12601 D15 3.14011 -0.00061 0.00000 -0.00168 -0.00164 3.13847 D16 0.00600 0.00011 0.00000 0.00096 0.00093 0.00693 D17 0.00384 0.00018 0.00000 0.00057 0.00056 0.00440 D18 -3.13388 0.00021 0.00000 0.00063 0.00062 -3.13326 D19 3.13807 -0.00062 0.00000 -0.00218 -0.00219 3.13588 D20 0.00034 -0.00058 0.00000 -0.00212 -0.00213 -0.00178 D21 -2.88978 -0.00384 0.00000 -0.01313 -0.01317 -2.90295 D22 0.25934 -0.00288 0.00000 -0.01008 -0.01004 0.24931 D23 -0.00651 -0.00015 0.00000 -0.00093 -0.00094 -0.00745 D24 -3.13920 -0.00006 0.00000 -0.00021 -0.00021 -3.13941 D25 3.13145 -0.00022 0.00000 -0.00107 -0.00109 3.13037 D26 -0.00124 -0.00013 0.00000 -0.00036 -0.00036 -0.00160 D27 -0.00052 0.00013 0.00000 0.00091 0.00091 0.00039 D28 -3.13628 -0.00004 0.00000 0.00055 0.00055 -3.13572 D29 3.13177 0.00008 0.00000 0.00025 0.00024 3.13201 D30 -0.00399 -0.00009 0.00000 -0.00011 -0.00011 -0.00411 Item Value Threshold Converged? Maximum Force 0.522644 0.000450 NO RMS Force 0.066501 0.000300 NO Maximum Displacement 0.287310 0.001800 NO RMS Displacement 0.055640 0.001200 NO Predicted change in Energy=-8.791664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010494 0.000360 -0.015161 2 6 0 0.004518 0.003254 1.462131 3 6 0 1.167668 0.003642 2.215235 4 6 0 2.406632 0.008201 1.473030 5 6 0 2.481761 0.017351 0.054215 6 6 0 1.330941 0.013431 -0.674563 7 1 0 1.351085 0.014714 -1.760324 8 1 0 3.460277 0.018112 -0.413743 9 1 0 3.466134 0.000096 2.059322 10 8 0 1.141089 -0.009805 3.406173 11 1 0 1.888009 0.174747 3.948537 12 1 0 -0.962056 -0.003011 1.956364 13 1 0 -0.662319 0.758544 -0.429899 14 35 0 -0.847417 -1.738485 -0.558715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477307 0.000000 3 C 2.512714 1.385671 0.000000 4 C 2.820683 2.402144 1.444272 0.000000 5 C 2.472299 2.849414 2.529236 1.420832 0.000000 6 C 1.475996 2.514948 2.894424 2.401936 1.362174 7 H 2.200678 3.492504 3.979803 3.401294 2.137987 8 H 3.472778 3.932098 3.488236 2.161060 1.084656 9 H 4.030499 3.512753 2.303750 1.210928 2.233773 10 O 3.603314 2.251947 1.191310 2.310620 3.610229 11 H 4.389348 3.123966 1.884808 2.534727 3.942468 12 H 2.198358 1.085620 2.145410 3.403204 3.934267 13 H 1.095230 2.143574 3.303856 3.688173 3.266340 14 Br 2.013713 2.800583 3.845826 4.215179 3.813406 6 7 8 9 10 6 C 0.000000 7 H 1.085948 0.000000 8 H 2.145255 2.502396 0.000000 9 H 3.468912 4.366158 2.473138 0.000000 10 O 4.085216 5.170821 4.468911 2.686994 0.000000 11 H 4.659335 5.736287 4.639617 2.467816 0.941332 12 H 3.489969 4.377751 5.017458 4.429387 2.554449 13 H 2.141995 2.525294 4.188592 4.880122 4.307910 14 Br 2.797834 3.057937 4.654339 5.336994 4.760549 11 12 13 14 11 H 0.000000 12 H 3.481841 0.000000 13 H 5.100558 2.522708 0.000000 14 Br 5.608773 3.057881 2.507191 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 -0.263539 0.245955 0.859539 2 6 0 0.726696 -0.827629 0.637529 3 6 0 1.946380 -0.604537 0.018914 4 6 0 2.209492 0.752726 -0.398854 5 6 0 1.305968 1.832007 -0.205050 6 6 0 0.108727 1.598747 0.401352 7 1 0 -0.607986 2.398873 0.560738 8 1 0 1.592035 2.817750 -0.555701 9 1 0 3.249982 1.026506 -0.954527 10 8 0 2.724774 -1.487498 -0.164668 11 1 0 3.623963 -1.350615 -0.407216 12 1 0 0.463326 -1.825596 0.974083 13 1 0 -0.640289 0.250698 1.887919 14 35 0 -1.876616 -0.268607 -0.230529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7952789 0.8692476 0.7170196 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 551.7186296088 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= 6.76D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.002613 0.000208 -0.011074 Ang= 1.30 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) = -2878.82484883 A.U. after 15 cycles NFock= 15 Conv=0.43D-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 0.007521642 0.002178386 0.009090575 2 6 -0.008508393 -0.000643253 -0.009366801 3 6 0.032916921 0.004452889 -0.190948170 4 6 0.043778719 0.000213338 0.011089688 5 6 0.003979766 0.000356665 0.016564702 6 6 -0.007158907 -0.001672538 -0.009739290 7 1 -0.000378687 -0.000210465 0.000084498 8 1 -0.000839783 0.000083086 -0.001553250 9 1 -0.053412819 0.000266426 -0.024024852 10 8 -0.045831928 -0.007603704 0.188852123 11 1 0.028384898 0.003894518 0.010155428 12 1 0.000386002 -0.000001191 0.001414768 13 1 -0.000837572 0.000024024 -0.000230726 14 35 0.000000140 -0.001338184 -0.001388693 ------------------------------------------------------------------- Cartesian Forces: Max 0.190948170 RMS 0.044329815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.199374556 RMS 0.026032565 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= -8.99D-02 DEPred=-8.79D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0196D-01 Trust test= 1.02D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01115 0.01593 0.01664 0.01694 0.01958 Eigenvalues --- 0.02059 0.02245 0.02836 0.04865 0.05835 Eigenvalues --- 0.07463 0.11915 0.13772 0.15735 0.15999 Eigenvalues --- 0.15999 0.16000 0.16038 0.17009 0.17682 Eigenvalues --- 0.22004 0.22425 0.24129 0.24968 0.33147 Eigenvalues --- 0.33995 0.34281 0.35300 0.35309 0.35427 Eigenvalues --- 0.39272 0.40508 0.50910 0.54464 0.70812 Eigenvalues --- 1.65236 RFO step: Lambda=-8.00300955D-02 EMin= 1.11538110D-02 Quartic linear search produced a step of 1.32658. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.06024489 RMS(Int)= 0.06322239 Iteration 2 RMS(Cart)= 0.02388980 RMS(Int)= 0.03854387 Iteration 3 RMS(Cart)= 0.02371154 RMS(Int)= 0.01392827 Iteration 4 RMS(Cart)= 0.01341080 RMS(Int)= 0.00034255 Iteration 5 RMS(Cart)= 0.00000185 RMS(Int)= 0.00034254 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79170 -0.00471 -0.00990 -0.01787 -0.02790 2.76380 R2 2.78923 -0.00281 -0.01376 -0.00758 -0.02169 2.76753 R3 2.06968 0.00061 0.00146 0.00244 0.00390 2.07359 R4 3.80537 0.00154 0.00860 0.01681 0.02541 3.83078 R5 2.61854 0.00674 0.07315 -0.02518 0.04817 2.66671 R6 2.05152 0.00030 -0.00051 0.00172 0.00121 2.05274 R7 2.72928 -0.00569 0.02908 -0.04114 -0.01171 2.71756 R8 2.25125 0.19937 0.26177 -0.04817 0.21361 2.46485 R9 2.68498 -0.00809 -0.02693 -0.02185 -0.04863 2.63635 R10 2.28832 -0.05837 -0.24084 -0.46807 -0.70891 1.57942 R11 2.57414 0.00626 0.01674 0.00961 0.02614 2.60028 R12 2.04970 -0.00009 -0.00023 -0.00032 -0.00055 2.04915 R13 2.05214 -0.00009 0.00051 -0.00069 -0.00018 2.05196 R14 1.77886 0.02914 0.09853 0.00349 0.10201 1.88087 A1 2.03795 0.00331 0.01855 0.02265 0.04063 2.07858 A2 1.95501 -0.00123 -0.00341 -0.00401 -0.00739 1.94762 A3 1.84408 0.00067 0.00467 0.00801 0.01329 1.85737 A4 1.95440 -0.00070 -0.00780 -0.00185 -0.00979 1.94461 A5 1.84231 -0.00262 -0.01397 -0.02127 -0.03542 1.80689 A6 1.80682 0.00018 -0.00022 -0.00821 -0.00884 1.79798 A7 2.14135 -0.00053 0.01902 -0.00533 0.01379 2.15513 A8 2.04749 0.00174 -0.00100 0.01640 0.01533 2.06282 A9 2.09432 -0.00121 -0.01803 -0.01112 -0.02922 2.06510 A10 2.02727 -0.00347 -0.06791 -0.00581 -0.07314 1.95413 A11 2.12303 -0.00556 0.00886 -0.03789 -0.02939 2.09365 A12 2.13283 0.00902 0.05903 0.04354 0.10214 2.23498 A13 2.16343 0.00444 0.04400 0.02015 0.06465 2.22808 A14 2.09641 -0.00776 -0.04885 -0.06143 -0.11053 1.98587 A15 2.02334 0.00332 0.00485 0.04127 0.04587 2.06922 A16 2.08238 0.00100 0.00440 0.00148 0.00581 2.08819 A17 2.06977 0.00131 0.00795 0.01611 0.02409 2.09386 A18 2.13099 -0.00231 -0.01236 -0.01765 -0.02999 2.10100 A19 2.11392 -0.00474 -0.01806 -0.03315 -0.05177 2.06215 A20 2.05249 0.00198 0.00728 0.01298 0.02054 2.07302 A21 2.11676 0.00276 0.01079 0.02017 0.03124 2.14800 A22 2.16045 -0.01441 -0.00161 -0.12832 -0.12993 2.03052 D1 -0.01183 0.00025 0.00025 0.00141 0.00159 -0.01025 D2 3.13819 0.00053 0.00213 0.00903 0.01099 -3.13400 D3 -2.29824 -0.00068 -0.00274 -0.01382 -0.01653 -2.31476 D4 0.85179 -0.00040 -0.00086 -0.00620 -0.00713 0.84466 D5 2.02946 -0.00068 -0.00347 -0.00672 -0.00993 2.01954 D6 -1.10370 -0.00041 -0.00160 0.00091 -0.00052 -1.10422 D7 0.00865 -0.00022 -0.00086 -0.00582 -0.00668 0.00197 D8 -3.13823 -0.00009 -0.00039 -0.00467 -0.00518 3.13978 D9 2.29533 0.00046 0.00420 0.00840 0.01246 2.30779 D10 -0.85154 0.00059 0.00467 0.00955 0.01396 -0.83758 D11 -2.03362 -0.00109 -0.00751 -0.01373 -0.02064 -2.05425 D12 1.10269 -0.00096 -0.00704 -0.01258 -0.01914 1.08356 D13 0.00553 -0.00021 -0.00032 0.00024 0.00029 0.00582 D14 -3.12601 0.00047 0.00308 0.01725 0.01922 -3.10679 D15 3.13847 -0.00048 -0.00217 -0.00745 -0.00892 3.12955 D16 0.00693 0.00021 0.00123 0.00956 0.01001 0.01694 D17 0.00440 0.00013 0.00074 0.00203 0.00269 0.00709 D18 -3.13326 0.00027 0.00083 0.00481 0.00553 -3.12773 D19 3.13588 -0.00065 -0.00291 -0.01560 -0.01909 3.11679 D20 -0.00178 -0.00051 -0.00282 -0.01282 -0.01625 -0.01803 D21 -2.90295 -0.00267 -0.01747 -0.05928 -0.07723 -2.98018 D22 0.24931 -0.00186 -0.01331 -0.04091 -0.05375 0.19555 D23 -0.00745 -0.00010 -0.00125 -0.00633 -0.00791 -0.01536 D24 -3.13941 0.00000 -0.00028 0.00015 -0.00010 -3.13951 D25 3.13037 -0.00027 -0.00144 -0.00922 -0.01119 3.11918 D26 -0.00160 -0.00016 -0.00048 -0.00273 -0.00338 -0.00498 D27 0.00039 0.00015 0.00121 0.00808 0.00928 0.00968 D28 -3.13572 0.00002 0.00073 0.00692 0.00776 -3.12796 D29 3.13201 0.00006 0.00032 0.00155 0.00175 3.13376 D30 -0.00411 -0.00007 -0.00015 0.00039 0.00023 -0.00388 Item Value Threshold Converged? Maximum Force 0.199375 0.000450 NO RMS Force 0.026033 0.000300 NO Maximum Displacement 0.671438 0.001800 NO RMS Displacement 0.107031 0.001200 NO Predicted change in Energy=-7.983479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058940 0.006791 -0.006920 2 6 0 0.042759 0.020202 1.455471 3 6 0 1.211079 0.021641 2.246928 4 6 0 2.404393 0.016182 1.444416 5 6 0 2.495371 0.017870 0.052289 6 6 0 1.346452 0.007175 -0.704859 7 1 0 1.352443 -0.004543 -1.790632 8 1 0 3.468045 0.011192 -0.426990 9 1 0 3.110824 0.006314 1.890963 10 8 0 1.116725 -0.005357 3.547575 11 1 0 1.960674 0.140351 4.054697 12 1 0 -0.920189 0.012470 1.958099 13 1 0 -0.623797 0.757124 -0.425165 14 35 0 -0.786903 -1.746258 -0.573269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462543 0.000000 3 C 2.531299 1.411162 0.000000 4 C 2.758191 2.361663 1.438073 0.000000 5 C 2.437175 2.825638 2.542805 1.395098 0.000000 6 C 1.464516 2.523255 2.954925 2.395559 1.376009 7 H 2.203385 3.500438 4.040118 3.401847 2.168673 8 H 3.434890 3.908494 3.499120 2.152566 1.084365 9 H 3.593878 3.098849 1.932867 0.835791 1.938979 10 O 3.708570 2.351798 1.304345 2.466137 3.757423 11 H 4.486777 3.232461 1.960616 2.650636 4.039823 12 H 2.195456 1.086262 2.150770 3.364035 3.911290 13 H 1.097296 2.127004 3.323821 3.635143 3.240936 14 Br 2.027161 2.815050 3.882127 4.166728 3.778465 6 7 8 9 10 6 C 0.000000 7 H 1.085852 0.000000 8 H 2.139716 2.517050 0.000000 9 H 3.138679 4.079971 2.345322 0.000000 10 O 4.258654 5.343409 4.618024 2.592476 0.000000 11 H 4.800873 5.878674 4.730155 2.454089 0.995316 12 H 3.497004 4.383848 4.994522 4.031577 2.583751 13 H 2.126625 2.519952 4.159277 4.458201 4.403800 14 Br 2.764607 3.015351 4.605932 4.933176 4.861676 11 12 13 14 11 H 0.000000 12 H 3.565312 0.000000 13 H 5.208557 2.514419 0.000000 14 Br 5.703205 3.085241 2.513058 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 -0.249979 0.255217 0.856857 2 6 0 0.770366 -0.772671 0.653451 3 6 0 2.003926 -0.529044 0.012863 4 6 0 2.132812 0.841693 -0.402495 5 6 0 1.211389 1.874877 -0.229847 6 6 0 0.009288 1.618455 0.388701 7 1 0 -0.752510 2.377129 0.540857 8 1 0 1.437977 2.869727 -0.596970 9 1 0 2.851817 1.008920 -0.794430 10 8 0 2.848821 -1.506403 -0.166681 11 1 0 3.754669 -1.252929 -0.492017 12 1 0 0.559803 -1.780415 0.999975 13 1 0 -0.628237 0.250412 1.886884 14 35 0 -1.865169 -0.318651 -0.225372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7174877 0.8654206 0.7091310 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 549.7288635581 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= 6.38D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.004243 -0.001628 -0.016252 Ang= 1.93 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) = -2878.78306522 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0063 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 -0.003510027 0.002557746 -0.003783696 2 6 0.005598378 -0.002272188 0.026158536 3 6 -0.013234912 0.000413233 -0.073872521 4 6 -0.308908698 0.005007114 -0.159210404 5 6 -0.009652153 -0.000080223 -0.015279277 6 6 0.007110455 -0.000434005 0.005140285 7 1 0.000103528 0.000075192 0.000981720 8 1 0.001576303 0.000013037 0.002168409 9 1 0.325455856 -0.004639775 0.195896092 10 8 0.013910134 0.003666901 0.035575875 11 1 -0.014650381 -0.003937532 -0.013616993 12 1 -0.001547267 0.000183933 -0.001825330 13 1 -0.001725177 -0.000812406 0.000618736 14 35 -0.000526039 0.000258974 0.001048568 ------------------------------------------------------------------- Cartesian Forces: Max 0.325455856 RMS 0.080742638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.379801352 RMS 0.047256093 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 1 3 2 DE= 4.18D-02 DEPred=-7.98D-03 R=-5.23D+00 Trust test=-5.23D+00 RLast= 8.00D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55303. Iteration 1 RMS(Cart)= 0.04007541 RMS(Int)= 0.02360272 Iteration 2 RMS(Cart)= 0.02279765 RMS(Int)= 0.00009816 Iteration 3 RMS(Cart)= 0.00008556 RMS(Int)= 0.00007052 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76380 -0.00010 0.01543 0.00000 0.01545 2.77926 R2 2.76753 0.00569 0.01200 0.00000 0.01204 2.77957 R3 2.07359 0.00028 -0.00216 0.00000 -0.00216 2.07143 R4 3.83078 -0.00029 -0.01405 0.00000 -0.01405 3.81673 R5 2.66671 -0.01865 -0.02664 0.00000 -0.02666 2.64005 R6 2.05274 0.00053 -0.00067 0.00000 -0.00067 2.05207 R7 2.71756 -0.00869 0.00648 0.00000 0.00644 2.72400 R8 2.46485 0.02196 -0.11813 0.00000 -0.11813 2.34672 R9 2.63635 0.00864 0.02689 0.00000 0.02687 2.66322 R10 1.57942 0.37980 0.39205 0.00000 0.39205 1.97146 R11 2.60028 -0.00176 -0.01446 0.00000 -0.01444 2.58584 R12 2.04915 0.00046 0.00030 0.00000 0.00030 2.04946 R13 2.05196 -0.00098 0.00010 0.00000 0.00010 2.05206 R14 1.88087 -0.01994 -0.05642 0.00000 -0.05642 1.82446 A1 2.07858 -0.00428 -0.02247 0.00000 -0.02239 2.05619 A2 1.94762 0.00072 0.00409 0.00000 0.00410 1.95172 A3 1.85737 -0.00082 -0.00735 0.00000 -0.00747 1.84990 A4 1.94461 0.00303 0.00541 0.00000 0.00547 1.95008 A5 1.80689 0.00250 0.01959 0.00000 0.01964 1.82653 A6 1.79798 -0.00083 0.00489 0.00000 0.00497 1.80295 A7 2.15513 -0.00768 -0.00763 0.00000 -0.00763 2.14751 A8 2.06282 0.00144 -0.00848 0.00000 -0.00847 2.05434 A9 2.06510 0.00624 0.01616 0.00000 0.01617 2.08127 A10 1.95413 0.02398 0.04045 0.00000 0.04039 1.99452 A11 2.09365 -0.00715 0.01625 0.00000 0.01630 2.10995 A12 2.23498 -0.01682 -0.05649 0.00000 -0.05643 2.17854 A13 2.22808 -0.01779 -0.03575 0.00000 -0.03582 2.19226 A14 1.98587 0.01546 0.06113 0.00000 0.06116 2.04704 A15 2.06922 0.00234 -0.02537 0.00000 -0.02533 2.04388 A16 2.08819 0.00079 -0.00321 0.00000 -0.00322 2.08498 A17 2.09386 -0.00311 -0.01332 0.00000 -0.01332 2.08054 A18 2.10100 0.00232 0.01658 0.00000 0.01659 2.11759 A19 2.06215 0.00498 0.02863 0.00000 0.02869 2.09084 A20 2.07302 -0.00238 -0.01136 0.00000 -0.01139 2.06164 A21 2.14800 -0.00261 -0.01728 0.00000 -0.01731 2.13070 A22 2.03052 -0.00753 0.07186 0.00000 0.07186 2.10237 D1 -0.01025 0.00050 -0.00088 0.00000 -0.00086 -0.01111 D2 -3.13400 0.00025 -0.00608 0.00000 -0.00604 -3.14004 D3 -2.31476 -0.00055 0.00914 0.00000 0.00914 -2.30563 D4 0.84466 -0.00080 0.00394 0.00000 0.00396 0.84862 D5 2.01954 0.00052 0.00549 0.00000 0.00543 2.02497 D6 -1.10422 0.00027 0.00029 0.00000 0.00025 -1.10397 D7 0.00197 -0.00040 0.00370 0.00000 0.00369 0.00566 D8 3.13978 -0.00039 0.00287 0.00000 0.00289 -3.14052 D9 2.30779 -0.00035 -0.00689 0.00000 -0.00687 2.30092 D10 -0.83758 -0.00034 -0.00772 0.00000 -0.00767 -0.84525 D11 -2.05425 0.00118 0.01141 0.00000 0.01129 -2.04297 D12 1.08356 0.00119 0.01058 0.00000 0.01049 1.09404 D13 0.00582 -0.00027 -0.00016 0.00000 -0.00024 0.00558 D14 -3.10679 -0.00012 -0.01063 0.00000 -0.01037 -3.11716 D15 3.12955 -0.00007 0.00493 0.00000 0.00477 3.13432 D16 0.01694 0.00008 -0.00554 0.00000 -0.00536 0.01159 D17 0.00709 -0.00006 -0.00149 0.00000 -0.00147 0.00562 D18 -3.12773 0.00009 -0.00306 0.00000 -0.00304 -3.13077 D19 3.11679 0.00007 0.01056 0.00000 0.01071 3.12750 D20 -0.01803 0.00021 0.00899 0.00000 0.00914 -0.00889 D21 -2.98018 -0.00089 0.04271 0.00000 0.04282 -2.93736 D22 0.19555 -0.00150 0.02973 0.00000 0.02962 0.22517 D23 -0.01536 0.00012 0.00438 0.00000 0.00445 -0.01091 D24 -3.13951 0.00016 0.00006 0.00000 0.00005 -3.13947 D25 3.11918 0.00001 0.00619 0.00000 0.00632 3.12549 D26 -0.00498 0.00005 0.00187 0.00000 0.00191 -0.00307 D27 0.00968 0.00023 -0.00513 0.00000 -0.00513 0.00455 D28 -3.12796 0.00021 -0.00429 0.00000 -0.00432 -3.13228 D29 3.13376 0.00013 -0.00097 0.00000 -0.00094 3.13282 D30 -0.00388 0.00012 -0.00013 0.00000 -0.00012 -0.00400 Item Value Threshold Converged? Maximum Force 0.379801 0.000450 NO RMS Force 0.047256 0.000300 NO Maximum Displacement 0.367653 0.001800 NO RMS Displacement 0.059080 0.001200 NO Predicted change in Energy=-5.349448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031856 0.003298 -0.011640 2 6 0 0.021483 0.010671 1.459024 3 6 0 1.187174 0.011370 2.229040 4 6 0 2.405939 0.011564 1.459317 5 6 0 2.487861 0.017549 0.052396 6 6 0 1.337603 0.010840 -0.688749 7 1 0 1.351164 0.006477 -1.774560 8 1 0 3.463659 0.015060 -0.420900 9 1 0 3.305378 0.002051 1.987803 10 8 0 1.131900 -0.008319 3.469486 11 1 0 1.922386 0.160889 3.997328 12 1 0 -0.943415 0.003594 1.957136 13 1 0 -0.645464 0.758048 -0.427743 14 35 0 -0.820706 -1.741937 -0.565337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470719 0.000000 3 C 2.521006 1.397054 0.000000 4 C 2.792858 2.384456 1.441478 0.000000 5 C 2.456881 2.839308 2.535666 1.409317 0.000000 6 C 1.470887 2.518948 2.921664 2.399068 1.368368 7 H 2.201925 3.496304 4.006961 3.401550 2.151736 8 H 3.456140 3.922079 3.493505 2.157313 1.084526 9 H 3.835847 3.326206 2.131916 1.043254 2.101042 10 O 3.650818 2.296811 1.241833 2.379989 3.676384 11 H 4.435173 3.174741 1.920868 2.587975 3.987831 12 H 2.197096 1.085907 2.147883 3.386157 3.924523 13 H 1.096153 2.136184 3.312792 3.664601 3.255242 14 Br 2.019724 2.806948 3.861893 4.193474 3.797893 6 7 8 9 10 6 C 0.000000 7 H 1.085905 0.000000 8 H 2.142865 2.509004 0.000000 9 H 3.322069 4.239617 2.413933 0.000000 10 O 4.163363 5.248649 4.535719 2.630493 0.000000 11 H 4.724806 5.802140 4.681615 2.444603 0.965461 12 H 3.493394 4.380715 5.007742 4.248904 2.567932 13 H 2.135182 2.522955 4.175760 4.692073 4.351406 14 Br 2.783119 3.039110 4.632891 5.156024 4.806027 11 12 13 14 11 H 0.000000 12 H 3.521354 0.000000 13 H 5.150893 2.519052 0.000000 14 Br 5.653601 3.069985 2.509894 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 -0.257515 0.249993 0.858533 2 6 0 0.746273 -0.803500 0.645044 3 6 0 1.972216 -0.571496 0.016553 4 6 0 2.175510 0.793256 -0.400559 5 6 0 1.263778 1.852027 -0.216372 6 6 0 0.064357 1.608528 0.395617 7 1 0 -0.672768 2.390515 0.551605 8 1 0 1.523343 2.842261 -0.574504 9 1 0 3.072315 1.016956 -0.884374 10 8 0 2.780243 -1.496645 -0.166042 11 1 0 3.685494 -1.308102 -0.443690 12 1 0 0.506261 -1.806119 0.986133 13 1 0 -0.635024 0.250674 1.887629 14 35 0 -1.871694 -0.291025 -0.228210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7591219 0.8676804 0.7135246 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 550.6017063993 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= 6.52D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.001943 -0.000740 -0.007259 Ang= 0.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.002306 0.000889 0.008991 Ang= -1.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2878.84739899 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.002747948 0.002307700 0.003339951 2 6 -0.001437665 -0.001368783 0.007173967 3 6 0.013450453 0.002794539 -0.125295572 4 6 -0.029755610 0.000929290 -0.007986289 5 6 -0.002850865 0.000208821 0.002120909 6 6 -0.000630314 -0.001140861 -0.003005288 7 1 -0.000189870 -0.000093995 0.000489270 8 1 0.000222207 0.000044465 0.000095104 9 1 0.031346641 -0.000476749 0.018870180 10 8 -0.018861973 -0.001801315 0.107250369 11 1 0.007874397 -0.000550616 -0.002855568 12 1 -0.000472496 0.000091813 -0.000066080 13 1 -0.001225277 -0.000364444 0.000158046 14 35 -0.000217576 -0.000579865 -0.000289001 ------------------------------------------------------------------- Cartesian Forces: Max 0.125295572 RMS 0.026821428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104803691 RMS 0.013940604 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01115 0.01591 0.01664 0.01691 0.01951 Eigenvalues --- 0.02054 0.02240 0.02849 0.04767 0.05806 Eigenvalues --- 0.07394 0.12081 0.13763 0.15685 0.15998 Eigenvalues --- 0.15999 0.16000 0.16061 0.17205 0.21973 Eigenvalues --- 0.22359 0.23638 0.24815 0.31084 0.33079 Eigenvalues --- 0.34089 0.34281 0.35300 0.35311 0.35427 Eigenvalues --- 0.39139 0.40539 0.50907 0.54088 0.68382 Eigenvalues --- 1.28391 RFO step: Lambda=-1.50827329D-02 EMin= 1.11472397D-02 Quartic linear search produced a step of -0.02114. Iteration 1 RMS(Cart)= 0.02102702 RMS(Int)= 0.00086927 Iteration 2 RMS(Cart)= 0.00096528 RMS(Int)= 0.00003751 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00003750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77926 -0.00283 0.00026 -0.01254 -0.01226 2.76700 R2 2.77957 0.00080 0.00020 0.00030 0.00047 2.78004 R3 2.07143 0.00044 -0.00004 0.00183 0.00179 2.07322 R4 3.81673 0.00068 -0.00024 0.00723 0.00699 3.82371 R5 2.64005 -0.00558 -0.00045 -0.00775 -0.00816 2.63189 R6 2.05207 0.00039 -0.00001 0.00137 0.00136 2.05343 R7 2.72400 -0.00803 0.00011 -0.02549 -0.02535 2.69865 R8 2.34672 0.10480 -0.00202 0.08933 0.08731 2.43403 R9 2.66322 -0.00031 0.00046 -0.00731 -0.00686 2.65636 R10 1.97146 0.03659 0.00670 0.08814 0.09484 2.06630 R11 2.58584 0.00245 -0.00025 0.00879 0.00850 2.59434 R12 2.04946 0.00016 0.00001 0.00034 0.00034 2.04980 R13 2.05206 -0.00049 0.00000 -0.00142 -0.00142 2.05064 R14 1.82446 0.00479 -0.00096 0.02014 0.01918 1.84364 A1 2.05619 -0.00024 -0.00039 0.00553 0.00510 2.06129 A2 1.95172 -0.00030 0.00007 -0.00227 -0.00226 1.94946 A3 1.84990 0.00007 -0.00012 -0.00106 -0.00117 1.84872 A4 1.95008 0.00100 0.00009 0.00840 0.00847 1.95855 A5 1.82653 -0.00032 0.00033 -0.00831 -0.00795 1.81858 A6 1.80295 -0.00031 0.00008 -0.00513 -0.00504 1.79791 A7 2.14751 -0.00384 -0.00013 -0.01856 -0.01862 2.12888 A8 2.05434 0.00164 -0.00014 0.01014 0.00996 2.06431 A9 2.08127 0.00220 0.00028 0.00840 0.00864 2.08991 A10 1.99452 0.00956 0.00069 0.03185 0.03262 2.02714 A11 2.10995 -0.00619 0.00028 -0.03048 -0.03025 2.07969 A12 2.17854 -0.00338 -0.00097 -0.00153 -0.00255 2.17599 A13 2.19226 -0.00593 -0.00061 -0.02022 -0.02081 2.17145 A14 2.04704 0.00258 0.00104 -0.00163 -0.00060 2.04643 A15 2.04388 0.00335 -0.00043 0.02183 0.02138 2.06527 A16 2.08498 0.00106 -0.00005 0.00770 0.00758 2.09256 A17 2.08054 -0.00072 -0.00023 -0.00188 -0.00208 2.07846 A18 2.11759 -0.00034 0.00028 -0.00586 -0.00555 2.11204 A19 2.09084 -0.00061 0.00049 -0.00627 -0.00586 2.08498 A20 2.06164 0.00011 -0.00019 0.00140 0.00124 2.06288 A21 2.13070 0.00049 -0.00029 0.00488 0.00463 2.13532 A22 2.10237 -0.01190 0.00123 -0.09616 -0.09493 2.00744 D1 -0.01111 0.00035 -0.00002 0.00521 0.00520 -0.00591 D2 -3.14004 0.00039 -0.00010 0.00674 0.00662 -3.13342 D3 -2.30563 -0.00060 0.00016 -0.01059 -0.01042 -2.31605 D4 0.84862 -0.00057 0.00007 -0.00906 -0.00899 0.83963 D5 2.02497 -0.00014 0.00010 -0.00291 -0.00282 2.02215 D6 -1.10397 -0.00011 0.00001 -0.00138 -0.00139 -1.10536 D7 0.00566 -0.00031 0.00006 -0.00661 -0.00656 -0.00090 D8 -3.14052 -0.00023 0.00005 -0.00544 -0.00541 3.13725 D9 2.30092 0.00006 -0.00012 0.00435 0.00428 2.30520 D10 -0.84525 0.00013 -0.00013 0.00553 0.00542 -0.83983 D11 -2.04297 -0.00003 0.00020 -0.00234 -0.00215 -2.04511 D12 1.09404 0.00004 0.00018 -0.00117 -0.00100 1.09304 D13 0.00558 -0.00021 0.00000 -0.00205 -0.00206 0.00351 D14 -3.11716 0.00014 -0.00019 0.00677 0.00654 -3.11062 D15 3.13432 -0.00025 0.00009 -0.00359 -0.00351 3.13082 D16 0.01159 0.00010 -0.00010 0.00522 0.00510 0.01669 D17 0.00562 0.00003 -0.00003 0.00024 0.00024 0.00586 D18 -3.13077 0.00019 -0.00005 0.00468 0.00463 -3.12614 D19 3.12750 -0.00036 0.00018 -0.00932 -0.00921 3.11829 D20 -0.00889 -0.00020 0.00015 -0.00488 -0.00482 -0.01371 D21 -2.93736 -0.00187 0.00073 -0.03445 -0.03362 -2.97098 D22 0.22517 -0.00162 0.00051 -0.02498 -0.02458 0.20059 D23 -0.01091 -0.00002 0.00007 -0.00192 -0.00187 -0.01278 D24 -3.13947 0.00008 0.00000 0.00174 0.00174 -3.13772 D25 3.12549 -0.00018 0.00010 -0.00642 -0.00637 3.11912 D26 -0.00307 -0.00008 0.00003 -0.00276 -0.00276 -0.00582 D27 0.00455 0.00019 -0.00009 0.00524 0.00515 0.00969 D28 -3.13228 0.00011 -0.00007 0.00403 0.00396 -3.12831 D29 3.13282 0.00009 -0.00002 0.00153 0.00149 3.13431 D30 -0.00400 0.00001 0.00000 0.00032 0.00031 -0.00370 Item Value Threshold Converged? Maximum Force 0.104804 0.000450 NO RMS Force 0.013941 0.000300 NO Maximum Displacement 0.085472 0.001800 NO RMS Displacement 0.021189 0.001200 NO Predicted change in Energy=-7.827350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028643 0.007913 -0.011417 2 6 0 0.012832 0.016285 1.452705 3 6 0 1.186214 0.018666 2.202963 4 6 0 2.406971 0.016970 1.461943 5 6 0 2.484378 0.019933 0.058392 6 6 0 1.333728 0.009601 -0.690380 7 1 0 1.347190 -0.000745 -1.775400 8 1 0 3.459862 0.014643 -0.415942 9 1 0 3.339329 0.003772 2.033033 10 8 0 1.109228 -0.008718 3.488403 11 1 0 1.951887 0.144607 3.955559 12 1 0 -0.949561 0.007239 1.957162 13 1 0 -0.657024 0.755819 -0.428703 14 35 0 -0.816860 -1.744831 -0.565715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464231 0.000000 3 C 2.498712 1.392737 0.000000 4 C 2.797734 2.394156 1.428062 0.000000 5 C 2.456757 2.837721 2.506873 1.405687 0.000000 6 C 1.471136 2.517464 2.897115 2.405078 1.372866 7 H 2.202334 3.493059 3.981665 3.406440 2.157873 8 H 3.454989 3.920951 3.468163 2.152914 1.084707 9 H 3.891072 3.376762 2.159862 1.093440 2.151839 10 O 3.662879 2.312309 1.288035 2.406519 3.695515 11 H 4.410720 3.168703 1.916692 2.538014 3.935352 12 H 2.198224 1.086628 2.149903 3.392881 3.923955 13 H 1.097101 2.129628 3.296451 3.675392 3.263005 14 Br 2.023421 2.804271 3.845491 4.196239 3.795007 6 7 8 9 10 6 C 0.000000 7 H 1.085152 0.000000 8 H 2.143778 2.512318 0.000000 9 H 3.382226 4.298000 2.451964 0.000000 10 O 4.184849 5.269184 4.557404 2.663008 0.000000 11 H 4.688827 5.764605 4.626111 2.375066 0.975611 12 H 3.496126 4.382596 5.007463 4.289563 2.565846 13 H 2.142058 2.530386 4.183092 4.753585 4.364388 14 Br 2.778238 3.031219 4.626935 5.204327 4.812460 11 12 13 14 11 H 0.000000 12 H 3.525743 0.000000 13 H 5.138263 2.517598 0.000000 14 Br 5.628308 3.074454 2.509496 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 -0.255580 0.248139 0.863830 2 6 0 0.742197 -0.802328 0.651854 3 6 0 1.958539 -0.548128 0.022878 4 6 0 2.179132 0.797937 -0.399978 5 6 0 1.264396 1.849015 -0.214373 6 6 0 0.059344 1.607354 0.397356 7 1 0 -0.680761 2.386132 0.550013 8 1 0 1.519789 2.840003 -0.573963 9 1 0 3.122171 1.014602 -0.909239 10 8 0 2.782396 -1.519990 -0.166268 11 1 0 3.669874 -1.254845 -0.472696 12 1 0 0.509309 -1.808953 0.988352 13 1 0 -0.640125 0.240872 1.891304 14 35 0 -1.869931 -0.290566 -0.230658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7458184 0.8680725 0.7136729 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 549.7779011248 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= 6.26D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000285 0.000315 0.000097 Ang= -0.05 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) = -2878.85708195 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260468 0.002346310 -0.001524975 2 6 0.001295153 -0.001605271 0.006683064 3 6 0.000998324 0.000400148 -0.059669199 4 6 0.001656854 0.000515600 0.009825857 5 6 -0.000869368 -0.000034106 -0.003653749 6 6 0.001362692 -0.000244303 0.002078383 7 1 0.000250536 -0.000006300 0.000172335 8 1 0.000092994 -0.000018767 -0.000132317 9 1 -0.001226488 0.000007454 -0.002265253 10 8 -0.000937249 0.001547914 0.051508575 11 1 -0.002256967 -0.002029177 -0.002486359 12 1 0.000451525 0.000240342 -0.000156364 13 1 -0.000385508 -0.000644408 -0.000381860 14 35 -0.000172030 -0.000475437 0.000001862 ------------------------------------------------------------------- Cartesian Forces: Max 0.059669199 RMS 0.012361707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049123531 RMS 0.006190314 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 DE= -9.68D-03 DEPred=-7.83D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 4.2426D-01 5.4675D-01 Trust test= 1.24D+00 RLast= 1.82D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01112 0.01590 0.01664 0.01693 0.01957 Eigenvalues --- 0.02066 0.02240 0.02822 0.04694 0.05725 Eigenvalues --- 0.07403 0.12178 0.13741 0.15542 0.15969 Eigenvalues --- 0.15998 0.16000 0.16150 0.17215 0.22002 Eigenvalues --- 0.22451 0.22608 0.24871 0.33094 0.33873 Eigenvalues --- 0.34278 0.35294 0.35305 0.35426 0.36949 Eigenvalues --- 0.38911 0.40019 0.50386 0.54004 0.67784 Eigenvalues --- 0.84636 RFO step: Lambda=-2.48649163D-03 EMin= 1.11235717D-02 Quartic linear search produced a step of 0.51916. Iteration 1 RMS(Cart)= 0.01667235 RMS(Int)= 0.00068777 Iteration 2 RMS(Cart)= 0.00069950 RMS(Int)= 0.00005765 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00005765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76700 0.00128 -0.00636 0.00662 0.00028 2.76728 R2 2.78004 0.00080 0.00024 0.00259 0.00278 2.78282 R3 2.07322 -0.00006 0.00093 -0.00039 0.00054 2.07376 R4 3.82371 0.00049 0.00363 0.00621 0.00984 3.83355 R5 2.63189 -0.00464 -0.00424 -0.00958 -0.01374 2.61815 R6 2.05343 -0.00047 0.00071 -0.00241 -0.00171 2.05172 R7 2.69865 -0.00277 -0.01316 -0.00677 -0.01988 2.67877 R8 2.43403 0.04912 0.04533 0.03566 0.08099 2.51502 R9 2.65636 0.00213 -0.00356 0.00703 0.00344 2.65981 R10 2.06630 -0.00223 0.04924 -0.05646 -0.00722 2.05908 R11 2.59434 -0.00122 0.00441 -0.00357 0.00077 2.59511 R12 2.04980 0.00014 0.00018 0.00055 0.00072 2.05052 R13 2.05064 -0.00017 -0.00074 -0.00050 -0.00124 2.04940 R14 1.84364 -0.00346 0.00996 -0.00564 0.00432 1.84795 A1 2.06129 -0.00106 0.00265 -0.00515 -0.00264 2.05865 A2 1.94946 0.00072 -0.00117 0.01188 0.01060 1.96006 A3 1.84872 -0.00010 -0.00061 -0.00635 -0.00701 1.84171 A4 1.95855 0.00048 0.00440 0.00768 0.01196 1.97051 A5 1.81858 0.00024 -0.00413 -0.00512 -0.00923 1.80935 A6 1.79791 -0.00029 -0.00261 -0.00619 -0.00872 1.78919 A7 2.12888 -0.00166 -0.00967 -0.00884 -0.01839 2.11050 A8 2.06431 0.00091 0.00517 0.00640 0.01150 2.07581 A9 2.08991 0.00075 0.00448 0.00254 0.00695 2.09686 A10 2.02714 0.00455 0.01693 0.01854 0.03562 2.06276 A11 2.07969 -0.00164 -0.01571 -0.00671 -0.02250 2.05720 A12 2.17599 -0.00290 -0.00133 -0.01180 -0.01321 2.16278 A13 2.17145 -0.00247 -0.01080 -0.01001 -0.02077 2.15068 A14 2.04643 0.00257 -0.00031 0.01589 0.01555 2.06198 A15 2.06527 -0.00010 0.01110 -0.00589 0.00518 2.07045 A16 2.09256 -0.00062 0.00394 -0.00379 0.00006 2.09262 A17 2.07846 0.00039 -0.00108 0.00396 0.00292 2.08138 A18 2.11204 0.00023 -0.00288 -0.00021 -0.00305 2.10899 A19 2.08498 0.00126 -0.00304 0.00926 0.00610 2.09108 A20 2.06288 -0.00037 0.00064 -0.00204 -0.00134 2.06154 A21 2.13532 -0.00089 0.00240 -0.00723 -0.00478 2.13055 A22 2.00744 -0.00171 -0.04928 -0.01084 -0.06012 1.94732 D1 -0.00591 0.00027 0.00270 0.00542 0.00807 0.00217 D2 -3.13342 0.00013 0.00344 -0.00314 0.00025 -3.13316 D3 -2.31605 -0.00017 -0.00541 -0.01393 -0.01939 -2.33543 D4 0.83963 -0.00030 -0.00467 -0.02249 -0.02721 0.81242 D5 2.02215 -0.00011 -0.00146 -0.00875 -0.01022 2.01193 D6 -1.10536 -0.00025 -0.00072 -0.01732 -0.01804 -1.12340 D7 -0.00090 -0.00025 -0.00341 -0.00375 -0.00720 -0.00810 D8 3.13725 -0.00029 -0.00281 -0.00756 -0.01039 3.12686 D9 2.30520 0.00028 0.00222 0.01752 0.01976 2.32496 D10 -0.83983 0.00025 0.00281 0.01371 0.01657 -0.82326 D11 -2.04511 0.00028 -0.00111 0.01088 0.00970 -2.03541 D12 1.09304 0.00025 -0.00052 0.00707 0.00651 1.09955 D13 0.00351 -0.00013 -0.00107 -0.00434 -0.00546 -0.00195 D14 -3.11062 -0.00015 0.00340 -0.00561 -0.00222 -3.11284 D15 3.13082 0.00001 -0.00182 0.00437 0.00249 3.13331 D16 0.01669 -0.00001 0.00265 0.00311 0.00573 0.02242 D17 0.00586 -0.00003 0.00012 0.00175 0.00192 0.00778 D18 -3.12614 0.00002 0.00241 0.00316 0.00562 -3.12052 D19 3.11829 0.00002 -0.00478 0.00322 -0.00162 3.11666 D20 -0.01371 0.00008 -0.00250 0.00463 0.00208 -0.01163 D21 -2.97098 -0.00126 -0.01745 -0.03820 -0.05557 -3.02655 D22 0.20059 -0.00140 -0.01276 -0.04010 -0.05294 0.14765 D23 -0.01278 0.00004 -0.00097 -0.00022 -0.00117 -0.01395 D24 -3.13772 0.00011 0.00090 0.00232 0.00325 -3.13448 D25 3.11912 0.00000 -0.00331 -0.00153 -0.00483 3.11429 D26 -0.00582 0.00007 -0.00143 0.00101 -0.00042 -0.00624 D27 0.00969 0.00011 0.00267 0.00134 0.00401 0.01371 D28 -3.12831 0.00015 0.00206 0.00530 0.00733 -3.12099 D29 3.13431 0.00005 0.00077 -0.00122 -0.00041 3.13390 D30 -0.00370 0.00009 0.00016 0.00274 0.00290 -0.00080 Item Value Threshold Converged? Maximum Force 0.049124 0.000450 NO RMS Force 0.006190 0.000300 NO Maximum Displacement 0.066901 0.001800 NO RMS Displacement 0.016777 0.001200 NO Predicted change in Energy=-2.163118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024743 0.017400 -0.012158 2 6 0 0.005346 0.023871 1.452081 3 6 0 1.184350 0.027604 2.179714 4 6 0 2.410354 0.022560 1.468155 5 6 0 2.486345 0.023126 0.062699 6 6 0 1.334586 0.012177 -0.685104 7 1 0 1.352108 -0.006711 -1.769295 8 1 0 3.460226 0.012326 -0.415693 9 1 0 3.337031 0.005255 2.041072 10 8 0 1.096122 -0.000388 3.507384 11 1 0 1.971946 0.109205 3.928335 12 1 0 -0.951699 0.019770 1.964767 13 1 0 -0.672858 0.747871 -0.441135 14 35 0 -0.801785 -1.752912 -0.558219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464381 0.000000 3 C 2.479736 1.385466 0.000000 4 C 2.807577 2.405062 1.417542 0.000000 5 C 2.462747 2.843544 2.485350 1.407509 0.000000 6 C 1.472607 2.516858 2.868795 2.407053 1.373273 7 H 2.202275 3.491700 3.952719 3.406145 2.154898 8 H 3.459106 3.927457 3.451954 2.156669 1.085090 9 H 3.897070 3.383399 2.157257 1.089617 2.153589 10 O 3.679041 2.326940 1.330893 2.426147 3.714718 11 H 4.396307 3.163327 1.919543 2.500440 3.900662 12 H 2.204921 1.085725 2.146851 3.398533 3.929125 13 H 1.097386 2.137382 3.291937 3.698331 3.280193 14 Br 2.028629 2.801736 3.822466 4.192413 3.788357 6 7 8 9 10 6 C 0.000000 7 H 1.084498 0.000000 8 H 2.142645 2.505347 0.000000 9 H 3.382583 4.296389 2.459862 0.000000 10 O 4.199283 5.282889 4.580359 2.678017 0.000000 11 H 4.658268 5.732419 4.592924 2.331529 0.977895 12 H 3.499853 4.387648 5.013156 4.289433 2.563911 13 H 2.151883 2.536512 4.198102 4.774101 4.390897 14 Br 2.774115 3.025752 4.615313 5.193964 4.816899 11 12 13 14 11 H 0.000000 12 H 3.522967 0.000000 13 H 5.147344 2.529080 0.000000 14 Br 5.593767 3.087124 2.506840 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 -0.256401 0.246891 0.878273 2 6 0 0.739878 -0.804150 0.661121 3 6 0 1.941188 -0.526805 0.029102 4 6 0 2.178838 0.801886 -0.403945 5 6 0 1.259476 1.850741 -0.214844 6 6 0 0.057476 1.604530 0.401965 7 1 0 -0.684254 2.381949 0.548908 8 1 0 1.505011 2.843133 -0.578563 9 1 0 3.115249 1.014926 -0.918740 10 8 0 2.788381 -1.534410 -0.166530 11 1 0 3.643517 -1.221179 -0.522772 12 1 0 0.521631 -1.812674 0.998827 13 1 0 -0.658724 0.234855 1.899178 14 35 0 -1.864920 -0.291551 -0.234418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7271721 0.8701260 0.7153799 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 549.3310071147 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= 6.11D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000362 0.000202 -0.000507 Ang= -0.08 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) = -2878.85968686 A.U. after 14 cycles NFock= 14 Conv=0.26D-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 -0.001517846 0.001092158 -0.002404274 2 6 0.001953415 -0.000435802 0.001192828 3 6 -0.005224744 -0.001517848 -0.009313697 4 6 0.000662386 0.000447989 0.001627500 5 6 0.000200785 -0.000412470 -0.003056165 6 6 0.000708729 0.000412172 0.002415502 7 1 0.000070991 0.000213508 -0.000334623 8 1 -0.000103682 -0.000027355 0.000098340 9 1 0.000341603 0.000132825 -0.000816113 10 8 0.007369232 0.002408731 0.010098893 11 1 -0.005446669 -0.001590376 0.000256610 12 1 0.000191049 0.000080623 -0.000008839 13 1 0.000664002 -0.000507049 -0.000059628 14 35 0.000130749 -0.000297107 0.000303668 ------------------------------------------------------------------- Cartesian Forces: Max 0.010098893 RMS 0.002873032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010185393 RMS 0.001619231 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -2.60D-03 DEPred=-2.16D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 7.1352D-01 4.5857D-01 Trust test= 1.20D+00 RLast= 1.53D-01 DXMaxT set to 4.59D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01107 0.01586 0.01664 0.01692 0.01962 Eigenvalues --- 0.02074 0.02238 0.02795 0.04543 0.05400 Eigenvalues --- 0.07478 0.12295 0.13725 0.15838 0.15944 Eigenvalues --- 0.15998 0.16001 0.16962 0.17120 0.21606 Eigenvalues --- 0.22071 0.22578 0.24831 0.33051 0.34041 Eigenvalues --- 0.34299 0.35298 0.35313 0.35428 0.38810 Eigenvalues --- 0.39322 0.40343 0.49940 0.53513 0.66674 Eigenvalues --- 0.72108 RFO step: Lambda=-3.61818922D-04 EMin= 1.10706187D-02 Quartic linear search produced a step of 0.14381. Iteration 1 RMS(Cart)= 0.00990290 RMS(Int)= 0.00012588 Iteration 2 RMS(Cart)= 0.00012815 RMS(Int)= 0.00001269 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76728 0.00148 0.00004 0.00372 0.00376 2.77104 R2 2.78282 -0.00018 0.00040 -0.00091 -0.00052 2.78230 R3 2.07376 -0.00074 0.00008 -0.00231 -0.00223 2.07153 R4 3.83355 0.00013 0.00142 0.00119 0.00261 3.83616 R5 2.61815 -0.00117 -0.00198 -0.00231 -0.00427 2.61388 R6 2.05172 -0.00017 -0.00025 -0.00032 -0.00057 2.05115 R7 2.67877 0.00187 -0.00286 0.00427 0.00142 2.68019 R8 2.51502 0.01019 0.01165 0.00623 0.01788 2.53291 R9 2.65981 0.00158 0.00050 0.00342 0.00392 2.66372 R10 2.05908 -0.00014 -0.00104 0.00135 0.00031 2.05939 R11 2.59511 -0.00131 0.00011 -0.00212 -0.00202 2.59309 R12 2.05052 -0.00014 0.00010 -0.00046 -0.00036 2.05017 R13 2.04940 0.00033 -0.00018 0.00103 0.00085 2.05026 R14 1.84795 -0.00495 0.00062 -0.00674 -0.00611 1.84184 A1 2.05865 -0.00046 -0.00038 -0.00256 -0.00298 2.05567 A2 1.96006 0.00054 0.00152 0.00477 0.00629 1.96635 A3 1.84171 -0.00034 -0.00101 -0.00412 -0.00515 1.83656 A4 1.97051 -0.00015 0.00172 -0.00043 0.00128 1.97179 A5 1.80935 0.00024 -0.00133 -0.00114 -0.00249 1.80686 A6 1.78919 0.00021 -0.00125 0.00336 0.00212 1.79131 A7 2.11050 0.00060 -0.00264 0.00270 0.00007 2.11056 A8 2.07581 -0.00021 0.00165 -0.00072 0.00092 2.07673 A9 2.09686 -0.00038 0.00100 -0.00197 -0.00098 2.09588 A10 2.06276 -0.00065 0.00512 -0.00226 0.00287 2.06563 A11 2.05720 0.00120 -0.00324 0.00405 0.00079 2.05798 A12 2.16278 -0.00054 -0.00190 -0.00146 -0.00340 2.15939 A13 2.15068 0.00011 -0.00299 0.00067 -0.00231 2.14837 A14 2.06198 0.00084 0.00224 0.00443 0.00666 2.06864 A15 2.07045 -0.00095 0.00075 -0.00502 -0.00429 2.06616 A16 2.09262 -0.00048 0.00001 -0.00179 -0.00179 2.09083 A17 2.08138 0.00020 0.00042 0.00073 0.00115 2.08253 A18 2.10899 0.00029 -0.00044 0.00116 0.00072 2.10971 A19 2.09108 0.00089 0.00088 0.00331 0.00417 2.09525 A20 2.06154 -0.00037 -0.00019 -0.00144 -0.00162 2.05991 A21 2.13055 -0.00051 -0.00069 -0.00190 -0.00258 2.12796 A22 1.94732 0.00491 -0.00865 0.02871 0.02007 1.96739 D1 0.00217 0.00000 0.00116 -0.00869 -0.00753 -0.00537 D2 -3.13316 -0.00006 0.00004 -0.00977 -0.00974 3.14028 D3 -2.33543 0.00011 -0.00279 -0.01065 -0.01345 -2.34888 D4 0.81242 0.00006 -0.00391 -0.01172 -0.01565 0.79677 D5 2.01193 -0.00020 -0.00147 -0.01451 -0.01596 1.99597 D6 -1.12340 -0.00025 -0.00259 -0.01558 -0.01816 -1.14156 D7 -0.00810 -0.00001 -0.00104 0.01178 0.01074 0.00264 D8 3.12686 -0.00006 -0.00149 0.00753 0.00603 3.13289 D9 2.32496 0.00018 0.00284 0.01599 0.01884 2.34380 D10 -0.82326 0.00012 0.00238 0.01174 0.01413 -0.80914 D11 -2.03541 0.00049 0.00140 0.01910 0.02049 -2.01493 D12 1.09955 0.00043 0.00094 0.01485 0.01577 1.11532 D13 -0.00195 0.00005 -0.00078 0.00240 0.00162 -0.00033 D14 -3.11284 -0.00027 -0.00032 -0.00900 -0.00934 -3.12218 D15 3.13331 0.00010 0.00036 0.00349 0.00385 3.13716 D16 0.02242 -0.00021 0.00082 -0.00791 -0.00711 0.01531 D17 0.00778 -0.00010 0.00028 0.00118 0.00146 0.00923 D18 -3.12052 -0.00017 0.00081 -0.00626 -0.00547 -3.12599 D19 3.11666 0.00027 -0.00023 0.01343 0.01319 3.12985 D20 -0.01163 0.00020 0.00030 0.00599 0.00626 -0.00537 D21 -3.02655 -0.00057 -0.00799 -0.00963 -0.01762 -3.04417 D22 0.14765 -0.00090 -0.00761 -0.02173 -0.02934 0.11831 D23 -0.01395 0.00010 -0.00017 0.00206 0.00188 -0.01206 D24 -3.13448 0.00004 0.00047 -0.00352 -0.00305 -3.13753 D25 3.11429 0.00018 -0.00070 0.00960 0.00888 3.12317 D26 -0.00624 0.00012 -0.00006 0.00403 0.00395 -0.00230 D27 0.01371 -0.00004 0.00058 -0.00858 -0.00801 0.00570 D28 -3.12099 0.00002 0.00105 -0.00416 -0.00311 -3.12410 D29 3.13390 0.00002 -0.00006 -0.00292 -0.00299 3.13090 D30 -0.00080 0.00008 0.00042 0.00150 0.00190 0.00111 Item Value Threshold Converged? Maximum Force 0.010185 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.037214 0.001800 NO RMS Displacement 0.009909 0.001200 NO Predicted change in Energy=-2.112624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022608 0.020377 -0.015099 2 6 0 0.005132 0.027539 1.451152 3 6 0 1.183117 0.026063 2.176137 4 6 0 2.410902 0.017029 1.466191 5 6 0 2.486063 0.020405 0.058619 6 6 0 1.333316 0.018583 -0.685772 7 1 0 1.350877 0.004954 -1.770494 8 1 0 3.458884 0.009166 -0.421488 9 1 0 3.340589 0.000906 2.034563 10 8 0 1.096748 0.009900 3.513609 11 1 0 1.964838 0.097431 3.948028 12 1 0 -0.950513 0.030215 1.965816 13 1 0 -0.679286 0.741754 -0.449413 14 35 0 -0.786457 -1.763168 -0.549247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466373 0.000000 3 C 2.479582 1.383204 0.000000 4 C 2.810370 2.405840 1.418295 0.000000 5 C 2.464557 2.845033 2.486278 1.409581 0.000000 6 C 1.472331 2.516068 2.865857 2.406687 1.372206 7 H 2.201351 3.491496 3.950251 3.405867 2.152799 8 H 3.460241 3.928807 3.453557 2.159088 1.084901 9 H 3.900063 3.386200 2.162258 1.089782 2.152893 10 O 3.688586 2.333595 1.340356 2.432894 3.723877 11 H 4.414133 3.174857 1.937984 2.522886 3.924934 12 H 2.207054 1.085424 2.143975 3.398369 3.930337 13 H 1.096206 2.142587 3.297615 3.707293 3.286011 14 Br 2.030008 2.799079 3.808974 4.177822 3.776244 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 H 2.141956 2.502704 0.000000 9 H 3.380781 4.293882 2.458912 0.000000 10 O 4.206049 5.290213 4.589627 2.687467 0.000000 11 H 4.677301 5.752130 4.618727 2.358677 0.974659 12 H 3.499561 4.388285 5.014225 4.291753 2.566585 13 H 2.151605 2.531737 4.202608 4.783135 4.404026 14 Br 2.772492 3.030825 4.602218 5.178855 4.816330 11 12 13 14 11 H 0.000000 12 H 3.526040 0.000000 13 H 5.171463 2.532426 0.000000 14 Br 5.590790 3.093327 2.509200 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 -0.259797 0.247945 0.888835 2 6 0 0.740998 -0.800948 0.668642 3 6 0 1.934322 -0.521555 0.027417 4 6 0 2.167304 0.806227 -0.413349 5 6 0 1.245366 1.854627 -0.218910 6 6 0 0.052206 1.605279 0.411282 7 1 0 -0.688961 2.382600 0.564777 8 1 0 1.484900 2.847441 -0.584909 9 1 0 3.100161 1.026256 -0.931990 10 8 0 2.796041 -1.530552 -0.162104 11 1 0 3.644254 -1.235189 -0.540596 12 1 0 0.531742 -1.808485 1.013932 13 1 0 -0.667848 0.235541 1.906189 14 35 0 -1.858713 -0.295805 -0.237545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7126055 0.8727952 0.7177145 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 549.3304678155 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= 6.13D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000339 0.000092 -0.001425 Ang= 0.17 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) = -2878.85994419 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.000884001 0.000738416 -0.000873932 2 6 0.000825812 -0.000224761 0.000288498 3 6 -0.001175754 -0.000722434 0.000224791 4 6 0.000597302 0.000711215 -0.000046450 5 6 0.000111102 -0.000221339 -0.000802474 6 6 0.000361881 -0.000320238 0.000739698 7 1 0.000005263 0.000195406 -0.000116929 8 1 -0.000003564 -0.000037558 0.000124831 9 1 -0.000277141 -0.000078306 -0.000339675 10 8 0.002179772 0.001222815 0.001499128 11 1 -0.002099409 -0.000933966 -0.001008691 12 1 -0.000065280 -0.000043584 -0.000018812 13 1 0.000224569 -0.000218832 0.000119910 14 35 0.000199450 -0.000066833 0.000210109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179772 RMS 0.000731565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404657 RMS 0.000374710 Search for a local minimum. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 5 6 7 DE= -2.57D-04 DEPred=-2.11D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 7.7122D-01 2.1920D-01 Trust test= 1.22D+00 RLast= 7.31D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.01591 0.01669 0.01691 0.01948 Eigenvalues --- 0.02083 0.02232 0.02763 0.04088 0.04942 Eigenvalues --- 0.07436 0.12322 0.13737 0.15811 0.15936 Eigenvalues --- 0.15998 0.16001 0.16983 0.17420 0.21957 Eigenvalues --- 0.22031 0.22697 0.24762 0.33027 0.34002 Eigenvalues --- 0.34199 0.35303 0.35309 0.35426 0.38479 Eigenvalues --- 0.39741 0.40206 0.49912 0.52950 0.66219 Eigenvalues --- 0.72211 RFO step: Lambda=-3.69665188D-05 EMin= 1.05639818D-02 Quartic linear search produced a step of 0.22151. Iteration 1 RMS(Cart)= 0.00532715 RMS(Int)= 0.00003609 Iteration 2 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77104 0.00038 0.00083 0.00077 0.00160 2.77265 R2 2.78230 0.00013 -0.00012 0.00059 0.00047 2.78278 R3 2.07153 -0.00034 -0.00049 -0.00089 -0.00139 2.07014 R4 3.83616 -0.00007 0.00058 -0.00064 -0.00007 3.83609 R5 2.61388 -0.00039 -0.00095 -0.00071 -0.00165 2.61222 R6 2.05115 0.00005 -0.00013 0.00022 0.00010 2.05125 R7 2.68019 0.00079 0.00031 0.00151 0.00182 2.68201 R8 2.53291 0.00048 0.00396 0.00032 0.00428 2.53718 R9 2.66372 0.00023 0.00087 0.00017 0.00103 2.66476 R10 2.05939 -0.00041 0.00007 -0.00079 -0.00072 2.05867 R11 2.59309 -0.00037 -0.00045 -0.00050 -0.00095 2.59215 R12 2.05017 -0.00006 -0.00008 -0.00014 -0.00022 2.04995 R13 2.05026 0.00011 0.00019 0.00025 0.00044 2.05069 R14 1.84184 -0.00240 -0.00135 -0.00317 -0.00452 1.83732 A1 2.05567 -0.00015 -0.00066 -0.00097 -0.00164 2.05403 A2 1.96635 0.00012 0.00139 0.00161 0.00301 1.96936 A3 1.83656 -0.00022 -0.00114 -0.00316 -0.00432 1.83224 A4 1.97179 0.00010 0.00028 0.00222 0.00250 1.97429 A5 1.80686 -0.00003 -0.00055 -0.00224 -0.00281 1.80404 A6 1.79131 0.00018 0.00047 0.00196 0.00244 1.79375 A7 2.11056 0.00026 0.00001 0.00095 0.00096 2.11153 A8 2.07673 -0.00018 0.00020 -0.00094 -0.00074 2.07599 A9 2.09588 -0.00008 -0.00022 -0.00002 -0.00024 2.09564 A10 2.06563 -0.00037 0.00064 -0.00090 -0.00027 2.06536 A11 2.05798 0.00027 0.00017 0.00040 0.00057 2.05855 A12 2.15939 0.00010 -0.00075 0.00053 -0.00023 2.15916 A13 2.14837 0.00021 -0.00051 0.00071 0.00019 2.14856 A14 2.06864 0.00004 0.00147 0.00005 0.00152 2.07016 A15 2.06616 -0.00025 -0.00095 -0.00080 -0.00176 2.06440 A16 2.09083 -0.00020 -0.00040 -0.00076 -0.00116 2.08967 A17 2.08253 -0.00001 0.00026 -0.00043 -0.00018 2.08236 A18 2.10971 0.00022 0.00016 0.00121 0.00137 2.11108 A19 2.09525 0.00025 0.00092 0.00102 0.00194 2.09719 A20 2.05991 -0.00012 -0.00036 -0.00051 -0.00087 2.05905 A21 2.12796 -0.00013 -0.00057 -0.00049 -0.00106 2.12690 A22 1.96739 0.00014 0.00445 -0.00392 0.00053 1.96792 D1 -0.00537 0.00008 -0.00167 -0.00093 -0.00260 -0.00796 D2 3.14028 0.00013 -0.00216 0.00401 0.00185 -3.14105 D3 -2.34888 -0.00004 -0.00298 -0.00521 -0.00819 -2.35707 D4 0.79677 0.00001 -0.00347 -0.00027 -0.00374 0.79303 D5 1.99597 -0.00019 -0.00354 -0.00649 -0.01002 1.98595 D6 -1.14156 -0.00014 -0.00402 -0.00156 -0.00557 -1.14714 D7 0.00264 -0.00011 0.00238 -0.00066 0.00172 0.00436 D8 3.13289 -0.00007 0.00134 0.00209 0.00342 3.13631 D9 2.34380 0.00002 0.00417 0.00336 0.00754 2.35134 D10 -0.80914 0.00006 0.00313 0.00611 0.00924 -0.79990 D11 -2.01493 0.00026 0.00454 0.00535 0.00988 -2.00504 D12 1.11532 0.00030 0.00349 0.00809 0.01158 1.12690 D13 -0.00033 0.00004 0.00036 0.00431 0.00467 0.00435 D14 -3.12218 -0.00003 -0.00207 0.00259 0.00052 -3.12166 D15 3.13716 -0.00001 0.00085 -0.00068 0.00018 3.13734 D16 0.01531 -0.00008 -0.00157 -0.00240 -0.00398 0.01134 D17 0.00923 -0.00014 0.00032 -0.00647 -0.00615 0.00309 D18 -3.12599 0.00000 -0.00121 0.00157 0.00036 -3.12563 D19 3.12985 -0.00006 0.00292 -0.00465 -0.00173 3.12812 D20 -0.00537 0.00008 0.00139 0.00340 0.00478 -0.00059 D21 -3.04417 -0.00057 -0.00390 -0.01064 -0.01455 -3.05872 D22 0.11831 -0.00064 -0.00650 -0.01244 -0.01894 0.09937 D23 -0.01206 0.00011 0.00042 0.00497 0.00538 -0.00668 D24 -3.13753 0.00010 -0.00068 0.00371 0.00303 -3.13449 D25 3.12317 -0.00003 0.00197 -0.00306 -0.00110 3.12207 D26 -0.00230 -0.00003 0.00087 -0.00432 -0.00344 -0.00574 D27 0.00570 0.00002 -0.00177 -0.00128 -0.00306 0.00264 D28 -3.12410 -0.00003 -0.00069 -0.00413 -0.00483 -3.12892 D29 3.13090 0.00003 -0.00066 -0.00002 -0.00069 3.13022 D30 0.00111 -0.00002 0.00042 -0.00288 -0.00246 -0.00135 Item Value Threshold Converged? Maximum Force 0.002405 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.024267 0.001800 NO RMS Displacement 0.005328 0.001200 NO Predicted change in Energy=-2.728240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021504 0.023475 -0.016341 2 6 0 0.004950 0.032335 1.450761 3 6 0 1.181927 0.027690 2.175698 4 6 0 2.410601 0.019536 1.465351 5 6 0 2.486128 0.019608 0.057247 6 6 0 1.333110 0.019889 -0.685802 7 1 0 1.350807 0.008278 -1.770776 8 1 0 3.459036 0.006402 -0.422376 9 1 0 3.340753 0.000584 2.032140 10 8 0 1.095658 0.012678 3.515459 11 1 0 1.962959 0.084590 3.948957 12 1 0 -0.950797 0.034596 1.965348 13 1 0 -0.682727 0.739545 -0.453789 14 35 0 -0.777094 -1.768051 -0.539274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467221 0.000000 3 C 2.480249 1.382328 0.000000 4 C 2.811265 2.405730 1.419260 0.000000 5 C 2.465725 2.845749 2.487738 1.410128 0.000000 6 C 1.472583 2.515763 2.865501 2.405919 1.371704 7 H 2.201209 3.491448 3.950133 3.405262 2.151918 8 H 3.461471 3.929380 3.454804 2.159375 1.084787 9 H 3.900540 3.386236 2.163764 1.089400 2.151964 10 O 3.691549 2.335168 1.342620 2.435584 3.727290 11 H 4.415491 3.174510 1.938477 2.524463 3.927255 12 H 2.207393 1.085475 2.143083 3.398414 3.931097 13 H 1.095472 2.144844 3.301193 3.710821 3.289545 14 Br 2.029972 2.795214 3.799148 4.168380 3.768313 6 7 8 9 10 6 C 0.000000 7 H 1.085181 0.000000 8 H 2.142227 2.502562 0.000000 9 H 3.379084 4.292099 2.457372 0.000000 10 O 4.207972 5.292391 4.592619 2.690880 0.000000 11 H 4.677807 5.752903 4.620921 2.362109 0.972267 12 H 3.499291 4.388245 5.014843 4.292205 2.567353 13 H 2.152982 2.530705 4.206267 4.786888 4.409753 14 Br 2.769687 3.033134 4.594252 5.166905 4.808229 11 12 13 14 11 H 0.000000 12 H 3.525220 0.000000 13 H 5.178107 2.533977 0.000000 14 Br 5.575337 3.090767 2.510827 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 -0.262073 0.250589 0.895607 2 6 0 0.740295 -0.797968 0.675321 3 6 0 1.929916 -0.520502 0.028293 4 6 0 2.162014 0.807769 -0.414569 5 6 0 1.238731 1.856117 -0.222279 6 6 0 0.048920 1.606674 0.413097 7 1 0 -0.691304 2.384712 0.569115 8 1 0 1.476592 2.847757 -0.592190 9 1 0 3.091458 1.028129 -0.938369 10 8 0 2.793550 -1.530846 -0.161365 11 1 0 3.632970 -1.239005 -0.555708 12 1 0 0.531922 -1.805159 1.022313 13 1 0 -0.673293 0.239078 1.910902 14 35 0 -1.853245 -0.297852 -0.239370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7030915 0.8761042 0.7201766 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 549.6119988427 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= 6.15D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000500 0.000126 -0.000471 Ang= 0.08 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) = -2878.85998013 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194562 0.000509531 -0.000100291 2 6 0.000094841 -0.000304749 -0.000076792 3 6 0.000126969 -0.000341513 0.001783616 4 6 0.000066091 0.000040436 -0.000153486 5 6 -0.000026925 0.000004003 0.000178806 6 6 -0.000004970 -0.000104755 -0.000124254 7 1 -0.000020297 0.000043324 0.000002437 8 1 0.000007382 -0.000022250 0.000035442 9 1 -0.000175415 0.000108038 -0.000023274 10 8 0.000125062 0.000843824 -0.001436153 11 1 -0.000077765 -0.000606460 -0.000166977 12 1 -0.000048870 0.000026700 -0.000022142 13 1 0.000044439 -0.000041303 0.000038823 14 35 0.000084019 -0.000154825 0.000064244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783616 RMS 0.000411183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001605084 RMS 0.000227601 Search for a local minimum. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 DE= -3.59D-05 DEPred=-2.73D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 7.7122D-01 1.1592D-01 Trust test= 1.32D+00 RLast= 3.86D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00905 0.01586 0.01671 0.01728 0.01950 Eigenvalues --- 0.02098 0.02208 0.02518 0.03147 0.04751 Eigenvalues --- 0.07373 0.12340 0.13731 0.15831 0.15988 Eigenvalues --- 0.16001 0.16031 0.16923 0.17785 0.21841 Eigenvalues --- 0.22294 0.22476 0.24691 0.33041 0.33941 Eigenvalues --- 0.34216 0.35308 0.35313 0.35426 0.37662 Eigenvalues --- 0.39462 0.40371 0.50355 0.54260 0.63778 Eigenvalues --- 0.88764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.43733460D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41019 -0.41019 Iteration 1 RMS(Cart)= 0.00493813 RMS(Int)= 0.00003902 Iteration 2 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77265 0.00002 0.00066 0.00029 0.00095 2.77360 R2 2.78278 0.00001 0.00019 0.00005 0.00024 2.78302 R3 2.07014 -0.00007 -0.00057 -0.00030 -0.00087 2.06928 R4 3.83609 0.00009 -0.00003 0.00097 0.00094 3.83703 R5 2.61222 0.00008 -0.00068 0.00014 -0.00054 2.61168 R6 2.05125 0.00003 0.00004 0.00008 0.00012 2.05137 R7 2.68201 -0.00010 0.00075 -0.00027 0.00048 2.68250 R8 2.53718 -0.00161 0.00176 -0.00146 0.00029 2.53748 R9 2.66476 -0.00012 0.00042 -0.00019 0.00023 2.66499 R10 2.05867 -0.00016 -0.00030 -0.00001 -0.00030 2.05837 R11 2.59215 0.00007 -0.00039 0.00007 -0.00032 2.59182 R12 2.04995 -0.00001 -0.00009 -0.00003 -0.00012 2.04983 R13 2.05069 0.00000 0.00018 0.00000 0.00018 2.05087 R14 1.83732 -0.00019 -0.00185 -0.00053 -0.00239 1.83493 A1 2.05403 -0.00001 -0.00067 -0.00034 -0.00102 2.05301 A2 1.96936 0.00003 0.00123 0.00105 0.00228 1.97164 A3 1.83224 -0.00011 -0.00177 -0.00191 -0.00369 1.82855 A4 1.97429 0.00004 0.00103 0.00087 0.00189 1.97618 A5 1.80404 -0.00008 -0.00115 -0.00157 -0.00274 1.80130 A6 1.79375 0.00012 0.00100 0.00157 0.00258 1.79633 A7 2.11153 0.00007 0.00040 0.00056 0.00095 2.11248 A8 2.07599 -0.00008 -0.00030 -0.00063 -0.00094 2.07505 A9 2.09564 0.00001 -0.00010 0.00008 -0.00003 2.09561 A10 2.06536 -0.00011 -0.00011 -0.00055 -0.00066 2.06470 A11 2.05855 0.00007 0.00023 0.00066 0.00089 2.05944 A12 2.15916 0.00004 -0.00009 -0.00009 -0.00018 2.15898 A13 2.14856 0.00008 0.00008 0.00022 0.00030 2.14886 A14 2.07016 -0.00012 0.00062 -0.00038 0.00024 2.07039 A15 2.06440 0.00004 -0.00072 0.00023 -0.00050 2.06390 A16 2.08967 0.00006 -0.00048 0.00029 -0.00018 2.08948 A17 2.08236 -0.00007 -0.00007 -0.00044 -0.00051 2.08184 A18 2.11108 0.00001 0.00056 0.00015 0.00071 2.11179 A19 2.09719 -0.00009 0.00080 -0.00020 0.00059 2.09779 A20 2.05905 0.00002 -0.00036 -0.00002 -0.00038 2.05867 A21 2.12690 0.00006 -0.00043 0.00022 -0.00021 2.12669 A22 1.96792 -0.00016 0.00022 0.00054 0.00075 1.96867 D1 -0.00796 0.00005 -0.00107 -0.00169 -0.00276 -0.01073 D2 -3.14105 0.00005 0.00076 -0.00208 -0.00132 3.14081 D3 -2.35707 -0.00003 -0.00336 -0.00391 -0.00727 -2.36433 D4 0.79303 -0.00003 -0.00153 -0.00429 -0.00582 0.78721 D5 1.98595 -0.00012 -0.00411 -0.00516 -0.00927 1.97669 D6 -1.14714 -0.00013 -0.00229 -0.00554 -0.00782 -1.15496 D7 0.00436 -0.00006 0.00071 0.00196 0.00267 0.00703 D8 3.13631 -0.00005 0.00140 0.00121 0.00261 3.13892 D9 2.35134 0.00002 0.00309 0.00425 0.00735 2.35869 D10 -0.79990 0.00002 0.00379 0.00350 0.00729 -0.79261 D11 -2.00504 0.00013 0.00405 0.00558 0.00963 -1.99541 D12 1.12690 0.00014 0.00475 0.00483 0.00958 1.13648 D13 0.00435 -0.00002 0.00192 -0.00008 0.00184 0.00618 D14 -3.12166 -0.00005 0.00021 -0.00212 -0.00190 -3.12356 D15 3.13734 -0.00002 0.00007 0.00030 0.00037 3.13771 D16 0.01134 -0.00005 -0.00163 -0.00174 -0.00337 0.00797 D17 0.00309 -0.00001 -0.00252 0.00174 -0.00078 0.00231 D18 -3.12563 -0.00006 0.00015 -0.00506 -0.00491 -3.13053 D19 3.12812 0.00002 -0.00071 0.00391 0.00320 3.13132 D20 -0.00059 -0.00003 0.00196 -0.00289 -0.00093 -0.00152 D21 -3.05872 -0.00048 -0.00597 -0.00990 -0.01586 -3.07458 D22 0.09937 -0.00051 -0.00777 -0.01205 -0.01982 0.07955 D23 -0.00668 0.00001 0.00221 -0.00148 0.00072 -0.00596 D24 -3.13449 0.00001 0.00124 -0.00179 -0.00054 -3.13504 D25 3.12207 0.00006 -0.00045 0.00529 0.00484 3.12691 D26 -0.00574 0.00006 -0.00141 0.00498 0.00357 -0.00216 D27 0.00264 0.00003 -0.00125 -0.00044 -0.00170 0.00094 D28 -3.12892 0.00002 -0.00198 0.00034 -0.00164 -3.13056 D29 3.13022 0.00002 -0.00028 -0.00014 -0.00042 3.12980 D30 -0.00135 0.00002 -0.00101 0.00065 -0.00036 -0.00170 Item Value Threshold Converged? Maximum Force 0.001605 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.023230 0.001800 NO RMS Displacement 0.004939 0.001200 NO Predicted change in Energy=-1.245504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020583 0.025983 -0.017297 2 6 0 0.004760 0.036017 1.450308 3 6 0 1.181135 0.028491 2.175655 4 6 0 2.409883 0.018486 1.464951 5 6 0 2.485572 0.018604 0.056734 6 6 0 1.332646 0.021649 -0.686137 7 1 0 1.350484 0.011672 -1.771221 8 1 0 3.458706 0.004434 -0.422259 9 1 0 3.340163 0.001951 2.031299 10 8 0 1.095376 0.017024 3.515639 11 1 0 1.962732 0.072297 3.948634 12 1 0 -0.951265 0.040099 1.964495 13 1 0 -0.685971 0.737621 -0.457081 14 35 0 -0.767987 -1.773172 -0.531118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467725 0.000000 3 C 2.481114 1.382043 0.000000 4 C 2.811739 2.405232 1.419515 0.000000 5 C 2.466112 2.845485 2.488269 1.410250 0.000000 6 C 1.472711 2.515529 2.865808 2.405749 1.371534 7 H 2.201157 3.491391 3.950543 3.405169 2.151718 8 H 3.461958 3.929026 3.455006 2.159117 1.084723 9 H 3.900889 3.385798 2.164012 1.089240 2.151630 10 O 3.692818 2.335679 1.342775 2.435827 3.727824 11 H 4.416186 3.174367 1.938110 2.524187 3.927229 12 H 2.207304 1.085536 2.142861 3.398137 3.930886 13 H 1.095014 2.146506 3.304579 3.714252 3.292366 14 Br 2.030471 2.792195 3.791000 4.158508 3.760542 6 7 8 9 10 6 C 0.000000 7 H 1.085276 0.000000 8 H 2.142442 2.502869 0.000000 9 H 3.378605 4.291628 2.456421 0.000000 10 O 4.208473 5.293014 4.592660 2.691201 0.000000 11 H 4.677679 5.752848 4.620307 2.361871 0.971003 12 H 3.498921 4.387987 5.014550 4.292118 2.568136 13 H 2.154042 2.530042 4.209171 4.789885 4.413044 14 Br 2.767323 3.035036 4.586575 5.156931 4.801371 11 12 13 14 11 H 0.000000 12 H 3.525511 0.000000 13 H 5.183493 2.533959 0.000000 14 Br 5.561543 3.090247 2.513223 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 -0.263660 0.252236 0.901933 2 6 0 0.739924 -0.795705 0.680897 3 6 0 1.926482 -0.519702 0.028254 4 6 0 2.155849 0.808098 -0.418244 5 6 0 1.232595 1.856422 -0.224796 6 6 0 0.045859 1.607646 0.416198 7 1 0 -0.693632 2.386030 0.574615 8 1 0 1.469214 2.847266 -0.597439 9 1 0 3.084675 1.029236 -0.942482 10 8 0 2.792081 -1.528903 -0.159620 11 1 0 3.622950 -1.240271 -0.570951 12 1 0 0.533238 -1.802127 1.031303 13 1 0 -0.677183 0.240787 1.915798 14 35 0 -1.848520 -0.299533 -0.241124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6968806 0.8789051 0.7225234 Standard basis: 6-31G(d) (6D, 7F) There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 549.9029961072 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= 6.16D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000359 0.000081 -0.000483 Ang= 0.07 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) = -2878.85999889 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0065 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254878 0.000345063 0.000373137 2 6 -0.000379372 -0.000302410 -0.000217367 3 6 0.000681150 -0.000223829 0.001785158 4 6 -0.000070305 0.000335654 -0.000164231 5 6 -0.000033101 -0.000029214 0.000514288 6 6 -0.000146327 -0.000118705 -0.000443682 7 1 -0.000005911 -0.000004089 0.000052500 8 1 0.000005928 -0.000015443 -0.000044258 9 1 -0.000103086 -0.000062222 0.000066822 10 8 -0.001086984 0.000560466 -0.002160430 11 1 0.000989156 -0.000419476 0.000281597 12 1 -0.000008650 0.000051588 -0.000002224 13 1 -0.000095540 -0.000006365 0.000000235 14 35 -0.000001837 -0.000111018 -0.000041545 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160430 RMS 0.000543290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869329 RMS 0.000285747 Search for a local minimum. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 DE= -1.88D-05 DEPred=-1.25D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 7.7122D-01 1.0992D-01 Trust test= 1.51D+00 RLast= 3.66D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00687 0.01538 0.01618 0.01722 0.01817 Eigenvalues --- 0.02040 0.02189 0.02325 0.02921 0.04712 Eigenvalues --- 0.07608 0.12359 0.13772 0.15831 0.15987 Eigenvalues --- 0.16005 0.16060 0.16946 0.18369 0.21279 Eigenvalues --- 0.22159 0.22991 0.24808 0.33130 0.34043 Eigenvalues --- 0.34331 0.35307 0.35333 0.35435 0.38261 Eigenvalues --- 0.39177 0.40514 0.49970 0.54547 0.60993 Eigenvalues --- 1.02303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.54481562D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78760 -0.78037 -0.00723 Iteration 1 RMS(Cart)= 0.00617571 RMS(Int)= 0.00006994 Iteration 2 RMS(Cart)= 0.00006918 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77360 -0.00020 0.00076 -0.00023 0.00054 2.77414 R2 2.78302 0.00000 0.00019 0.00011 0.00030 2.78332 R3 2.06928 0.00005 -0.00069 -0.00012 -0.00081 2.06847 R4 3.83703 0.00011 0.00074 0.00097 0.00171 3.83874 R5 2.61168 0.00026 -0.00044 0.00043 0.00000 2.61168 R6 2.05137 0.00001 0.00009 0.00001 0.00010 2.05147 R7 2.68250 -0.00030 0.00039 -0.00007 0.00032 2.68282 R8 2.53748 -0.00187 0.00026 -0.00193 -0.00166 2.53581 R9 2.66499 -0.00021 0.00019 -0.00027 -0.00008 2.66490 R10 2.05837 -0.00005 -0.00024 -0.00002 -0.00026 2.05810 R11 2.59182 0.00021 -0.00026 0.00015 -0.00011 2.59172 R12 2.04983 0.00003 -0.00010 0.00005 -0.00005 2.04978 R13 2.05087 -0.00005 0.00014 -0.00008 0.00007 2.05094 R14 1.83493 0.00098 -0.00191 0.00063 -0.00128 1.83365 A1 2.05301 0.00010 -0.00081 0.00030 -0.00052 2.05249 A2 1.97164 -0.00005 0.00182 0.00086 0.00267 1.97430 A3 1.82855 -0.00001 -0.00294 -0.00150 -0.00446 1.82409 A4 1.97618 0.00003 0.00151 0.00137 0.00286 1.97905 A5 1.80130 -0.00011 -0.00218 -0.00182 -0.00402 1.79728 A6 1.79633 0.00002 0.00205 0.00008 0.00214 1.79847 A7 2.11248 -0.00009 0.00076 -0.00003 0.00074 2.11322 A8 2.07505 0.00004 -0.00074 -0.00010 -0.00084 2.07420 A9 2.09561 0.00005 -0.00002 0.00013 0.00010 2.09572 A10 2.06470 0.00006 -0.00052 -0.00024 -0.00077 2.06393 A11 2.05944 -0.00015 0.00071 -0.00012 0.00058 2.06002 A12 2.15898 0.00008 -0.00015 0.00038 0.00023 2.15920 A13 2.14886 -0.00001 0.00023 0.00016 0.00039 2.14925 A14 2.07039 -0.00011 0.00020 -0.00036 -0.00017 2.07023 A15 2.06390 0.00012 -0.00040 0.00015 -0.00026 2.06364 A16 2.08948 0.00011 -0.00015 0.00026 0.00010 2.08958 A17 2.08184 -0.00002 -0.00040 0.00001 -0.00039 2.08145 A18 2.11179 -0.00009 0.00057 -0.00026 0.00030 2.11209 A19 2.09779 -0.00017 0.00048 -0.00043 0.00006 2.09784 A20 2.05867 0.00008 -0.00031 0.00027 -0.00004 2.05863 A21 2.12669 0.00009 -0.00018 0.00016 -0.00002 2.12667 A22 1.96867 -0.00032 0.00060 0.00017 0.00077 1.96944 D1 -0.01073 0.00006 -0.00219 0.00130 -0.00090 -0.01162 D2 3.14081 0.00004 -0.00103 0.00071 -0.00032 3.14049 D3 -2.36433 -0.00005 -0.00578 -0.00220 -0.00799 -2.37233 D4 0.78721 -0.00006 -0.00461 -0.00280 -0.00742 0.77979 D5 1.97669 -0.00004 -0.00737 -0.00184 -0.00920 1.96748 D6 -1.15496 -0.00006 -0.00620 -0.00244 -0.00863 -1.16359 D7 0.00703 -0.00005 0.00211 -0.00135 0.00077 0.00780 D8 3.13892 -0.00005 0.00208 -0.00139 0.00070 3.13962 D9 2.35869 0.00002 0.00584 0.00194 0.00779 2.36648 D10 -0.79261 0.00003 0.00581 0.00191 0.00772 -0.78489 D11 -1.99541 -0.00001 0.00766 0.00160 0.00925 -1.98616 D12 1.13648 0.00000 0.00763 0.00156 0.00918 1.14566 D13 0.00618 -0.00002 0.00148 0.00126 0.00275 0.00893 D14 -3.12356 -0.00001 -0.00150 -0.00017 -0.00167 -3.12523 D15 3.13771 0.00000 0.00030 0.00186 0.00216 3.13987 D16 0.00797 0.00000 -0.00268 0.00043 -0.00225 0.00572 D17 0.00231 -0.00003 -0.00066 -0.00403 -0.00468 -0.00237 D18 -3.13053 0.00003 -0.00386 0.00292 -0.00094 -3.13148 D19 3.13132 -0.00004 0.00251 -0.00250 0.00000 3.13133 D20 -0.00152 0.00002 -0.00069 0.00444 0.00374 0.00222 D21 -3.07458 -0.00040 -0.01260 -0.01120 -0.02380 -3.09838 D22 0.07955 -0.00040 -0.01574 -0.01272 -0.02847 0.05109 D23 -0.00596 0.00004 0.00061 0.00402 0.00463 -0.00133 D24 -3.13504 0.00004 -0.00041 0.00358 0.00317 -3.13187 D25 3.12691 -0.00003 0.00380 -0.00290 0.00091 3.12782 D26 -0.00216 -0.00002 0.00279 -0.00334 -0.00055 -0.00272 D27 0.00094 0.00001 -0.00136 -0.00119 -0.00256 -0.00161 D28 -3.13056 0.00000 -0.00132 -0.00115 -0.00248 -3.13304 D29 3.12980 0.00000 -0.00033 -0.00074 -0.00108 3.12872 D30 -0.00170 0.00000 -0.00030 -0.00070 -0.00100 -0.00270 Item Value Threshold Converged? Maximum Force 0.001869 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.033639 0.001800 NO RMS Displacement 0.006179 0.001200 NO Predicted change in Energy=-1.252686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019813 0.029394 -0.018041 2 6 0 0.004426 0.040339 1.449847 3 6 0 1.180452 0.030754 2.175730 4 6 0 2.409131 0.021143 1.464557 5 6 0 2.484907 0.018122 0.056393 6 6 0 1.332166 0.023043 -0.686650 7 1 0 1.350195 0.013052 -1.771766 8 1 0 3.458212 0.001456 -0.422112 9 1 0 3.339366 0.003894 2.030690 10 8 0 1.094907 0.022260 3.514867 11 1 0 1.962632 0.054496 3.947928 12 1 0 -0.951923 0.046214 1.963524 13 1 0 -0.689930 0.735476 -0.460566 14 35 0 -0.757538 -1.778489 -0.521800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468009 0.000000 3 C 2.481877 1.382040 0.000000 4 C 2.811940 2.404826 1.419686 0.000000 5 C 2.466243 2.845170 2.488644 1.410205 0.000000 6 C 1.472870 2.515514 2.866407 2.405732 1.371477 7 H 2.201303 3.491508 3.951183 3.405173 2.151688 8 H 3.462173 3.928661 3.455116 2.158814 1.084697 9 H 3.900946 3.385341 2.163947 1.089102 2.151315 10 O 3.692874 2.335334 1.341894 2.435355 3.727353 11 H 4.416343 3.174142 1.937280 2.523410 3.926594 12 H 2.207069 1.085589 2.142964 3.397982 3.930616 13 H 1.094585 2.148261 3.308326 3.717600 3.295669 14 Br 2.031376 2.788568 3.782305 4.148745 3.751742 6 7 8 9 10 6 C 0.000000 7 H 1.085313 0.000000 8 H 2.142550 2.503086 0.000000 9 H 3.378336 4.291336 2.455681 0.000000 10 O 4.208211 5.292802 4.591889 2.690858 0.000000 11 H 4.677369 5.752538 4.619179 2.360880 0.970323 12 H 3.498717 4.387852 5.014235 4.292024 2.568415 13 H 2.155817 2.530465 4.212760 4.793413 4.415699 14 Br 2.763974 3.035552 4.577192 5.145553 4.792591 11 12 13 14 11 H 0.000000 12 H 3.525984 0.000000 13 H 5.189859 2.533759 0.000000 14 Br 5.544152 3.089362 2.515619 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 -0.264884 0.254039 0.909004 2 6 0 0.739270 -0.793507 0.686805 3 6 0 1.923043 -0.518919 0.028536 4 6 0 2.150376 0.808787 -0.419822 5 6 0 1.226047 1.856347 -0.227695 6 6 0 0.042127 1.608563 0.418744 7 1 0 -0.697098 2.387013 0.578326 8 1 0 1.460537 2.846054 -0.604607 9 1 0 3.077063 1.029598 -0.947682 10 8 0 2.789277 -1.526643 -0.158043 11 1 0 3.609167 -1.242963 -0.592595 12 1 0 0.534245 -1.799047 1.040864 13 1 0 -0.681506 0.242280 1.921133 14 35 0 -1.843214 -0.301190 -0.242986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6908654 0.8821516 0.7252237 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 550.2650108371 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= 6.18D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000369 0.000093 -0.000480 Ang= 0.07 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) = -2878.86001657 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 0.000598020 0.000072405 0.000669658 2 6 -0.000640120 -0.000123000 -0.000300206 3 6 0.000950339 -0.000000311 0.000942474 4 6 -0.000171431 -0.000078780 -0.000094218 5 6 -0.000017070 0.000089328 0.000631234 6 6 -0.000268008 -0.000003298 -0.000544719 7 1 -0.000000198 -0.000067263 0.000078203 8 1 -0.000002607 0.000018912 -0.000090202 9 1 -0.000012710 0.000033924 0.000122540 10 8 -0.001747222 0.000327240 -0.001790159 11 1 0.001550108 -0.000244410 0.000536633 12 1 0.000038249 0.000025167 0.000024488 13 1 -0.000171228 0.000031088 -0.000042220 14 35 -0.000106121 -0.000081001 -0.000143507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790159 RMS 0.000559788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614907 RMS 0.000285399 Search for a local minimum. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 DE= -1.77D-05 DEPred=-1.25D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 7.7122D-01 1.3811D-01 Trust test= 1.41D+00 RLast= 4.60D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00569 0.01424 0.01620 0.01707 0.01858 Eigenvalues --- 0.02025 0.02197 0.02313 0.02895 0.04689 Eigenvalues --- 0.08002 0.12383 0.13819 0.15819 0.15993 Eigenvalues --- 0.16003 0.16090 0.16939 0.18206 0.21115 Eigenvalues --- 0.22139 0.23394 0.25176 0.33200 0.34102 Eigenvalues --- 0.34448 0.35299 0.35346 0.35441 0.38188 Eigenvalues --- 0.39395 0.41104 0.48896 0.53402 0.60608 Eigenvalues --- 0.94163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-6.90375174D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83262 -0.72791 -0.59549 0.49078 Iteration 1 RMS(Cart)= 0.00417848 RMS(Int)= 0.00004955 Iteration 2 RMS(Cart)= 0.00005002 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77414 -0.00033 -0.00024 -0.00048 -0.00072 2.77341 R2 2.78332 -0.00006 0.00004 -0.00010 -0.00006 2.78326 R3 2.06847 0.00014 -0.00008 -0.00002 -0.00010 2.06837 R4 3.83874 0.00015 0.00156 0.00088 0.00244 3.84118 R5 2.61168 0.00032 0.00075 0.00007 0.00082 2.61250 R6 2.05147 -0.00002 0.00005 -0.00009 -0.00004 2.05143 R7 2.68282 -0.00041 -0.00058 0.00018 -0.00039 2.68243 R8 2.53581 -0.00124 -0.00346 0.00087 -0.00258 2.53323 R9 2.66490 -0.00023 -0.00055 -0.00002 -0.00057 2.66433 R10 2.05810 0.00005 0.00010 -0.00028 -0.00018 2.05793 R11 2.59172 0.00028 0.00034 0.00007 0.00041 2.59213 R12 2.04978 0.00004 0.00005 0.00003 0.00008 2.04986 R13 2.05094 -0.00008 -0.00014 -0.00004 -0.00018 2.05077 R14 1.83365 0.00161 0.00090 0.00073 0.00163 1.83528 A1 2.05249 0.00015 0.00027 0.00044 0.00071 2.05320 A2 1.97430 -0.00009 0.00098 0.00002 0.00100 1.97530 A3 1.82409 0.00010 -0.00198 0.00040 -0.00157 1.82252 A4 1.97905 -0.00001 0.00136 0.00047 0.00182 1.98086 A5 1.79728 -0.00009 -0.00225 -0.00037 -0.00261 1.79467 A6 1.79847 -0.00008 0.00085 -0.00131 -0.00046 1.79801 A7 2.11322 -0.00018 0.00024 -0.00057 -0.00033 2.11289 A8 2.07420 0.00013 -0.00044 0.00067 0.00024 2.07444 A9 2.09572 0.00005 0.00020 -0.00010 0.00010 2.09582 A10 2.06393 0.00019 -0.00057 0.00048 -0.00009 2.06384 A11 2.06002 -0.00027 0.00030 -0.00086 -0.00056 2.05946 A12 2.15920 0.00007 0.00028 0.00039 0.00067 2.15987 A13 2.14925 -0.00009 0.00026 -0.00020 0.00006 2.14931 A14 2.07023 -0.00007 -0.00086 0.00026 -0.00060 2.06963 A15 2.06364 0.00016 0.00060 -0.00004 0.00055 2.06419 A16 2.08958 0.00012 0.00064 -0.00018 0.00046 2.09004 A17 2.08145 0.00002 -0.00029 0.00045 0.00016 2.08162 A18 2.11209 -0.00014 -0.00035 -0.00027 -0.00062 2.11147 A19 2.09784 -0.00018 -0.00084 0.00004 -0.00081 2.09704 A20 2.05863 0.00010 0.00035 0.00013 0.00048 2.05910 A21 2.12667 0.00009 0.00048 -0.00015 0.00033 2.12700 A22 1.96944 -0.00037 0.00046 -0.00137 -0.00091 1.96853 D1 -0.01162 0.00000 0.00024 0.00011 0.00035 -0.01127 D2 3.14049 -0.00001 -0.00132 0.00072 -0.00059 3.13990 D3 -2.37233 -0.00005 -0.00340 -0.00116 -0.00456 -2.37688 D4 0.77979 -0.00006 -0.00495 -0.00054 -0.00549 0.77430 D5 1.96748 0.00004 -0.00372 0.00014 -0.00358 1.96390 D6 -1.16359 0.00003 -0.00527 0.00076 -0.00452 -1.16811 D7 0.00780 0.00001 0.00007 -0.00075 -0.00069 0.00712 D8 3.13962 0.00001 -0.00083 0.00019 -0.00064 3.13898 D9 2.36648 0.00002 0.00356 0.00033 0.00388 2.37036 D10 -0.78489 0.00002 0.00266 0.00127 0.00393 -0.78096 D11 -1.98616 -0.00013 0.00386 -0.00121 0.00266 -1.98350 D12 1.14566 -0.00013 0.00296 -0.00026 0.00270 1.14836 D13 0.00893 -0.00003 0.00018 0.00018 0.00036 0.00929 D14 -3.12523 -0.00001 -0.00184 -0.00078 -0.00262 -3.12785 D15 3.13987 -0.00001 0.00175 -0.00044 0.00131 3.14118 D16 0.00572 0.00000 -0.00028 -0.00140 -0.00168 0.00404 D17 -0.00237 0.00004 -0.00096 0.00016 -0.00080 -0.00318 D18 -3.13148 -0.00001 -0.00148 -0.00133 -0.00281 -3.13429 D19 3.13133 0.00002 0.00119 0.00117 0.00236 3.13369 D20 0.00222 -0.00003 0.00067 -0.00032 0.00035 0.00258 D21 -3.09838 -0.00026 -0.01434 -0.00672 -0.02105 -3.11943 D22 0.05109 -0.00024 -0.01648 -0.00773 -0.02421 0.02688 D23 -0.00133 -0.00003 0.00129 -0.00082 0.00047 -0.00086 D24 -3.13187 -0.00003 0.00109 -0.00106 0.00004 -3.13183 D25 3.12782 0.00002 0.00180 0.00067 0.00246 3.13028 D26 -0.00272 0.00002 0.00160 0.00043 0.00203 -0.00069 D27 -0.00161 0.00001 -0.00081 0.00110 0.00029 -0.00132 D28 -3.13304 0.00001 0.00013 0.00011 0.00024 -3.13280 D29 3.12872 0.00001 -0.00060 0.00135 0.00074 3.12947 D30 -0.00270 0.00001 0.00033 0.00036 0.00069 -0.00201 Item Value Threshold Converged? Maximum Force 0.001615 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.026291 0.001800 NO RMS Displacement 0.004182 0.001200 NO Predicted change in Energy=-6.244861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019904 0.031081 -0.017823 2 6 0 0.004043 0.042663 1.449672 3 6 0 1.180432 0.032553 2.175786 4 6 0 2.408861 0.022224 1.464606 5 6 0 2.484572 0.018049 0.056744 6 6 0 1.331968 0.023058 -0.686911 7 1 0 1.350091 0.011978 -1.771922 8 1 0 3.457817 0.000846 -0.421958 9 1 0 3.338756 0.007246 2.031182 10 8 0 1.094236 0.027805 3.513532 11 1 0 1.963461 0.040583 3.946534 12 1 0 -0.952329 0.050322 1.963239 13 1 0 -0.692072 0.733869 -0.461872 14 35 0 -0.752924 -1.781123 -0.518207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467626 0.000000 3 C 2.481682 1.382474 0.000000 4 C 2.811545 2.404951 1.419479 0.000000 5 C 2.465830 2.844974 2.488239 1.409903 0.000000 6 C 1.472839 2.515702 2.866721 2.405977 1.371694 7 H 2.201506 3.491627 3.951406 3.405322 2.152000 8 H 3.461717 3.928524 3.454817 2.158678 1.084738 9 H 3.900483 3.385220 2.163311 1.089007 2.151314 10 O 3.691160 2.334150 1.340528 2.434413 3.725924 11 H 4.415158 3.173900 1.936168 2.521642 3.924605 12 H 2.206856 1.085568 2.143399 3.398091 3.930401 13 H 1.094532 2.148568 3.309888 3.719347 3.297336 14 Br 2.032666 2.787785 3.779535 4.144936 3.748195 6 7 8 9 10 6 C 0.000000 7 H 1.085219 0.000000 8 H 2.142411 2.503005 0.000000 9 H 3.378679 4.291668 2.456035 0.000000 10 O 4.207167 5.291667 4.590786 2.689917 0.000000 11 H 4.676313 5.751329 4.617185 2.358203 0.971188 12 H 3.498864 4.387943 5.014080 4.291839 2.567555 13 H 2.156996 2.531361 4.214320 4.794879 4.415117 14 Br 2.762301 3.034746 4.573294 5.141935 4.789482 11 12 13 14 11 H 0.000000 12 H 3.526384 0.000000 13 H 5.192932 2.533009 0.000000 14 Br 5.534553 3.090555 2.516359 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 -0.264313 0.253986 0.912053 2 6 0 0.739323 -0.793311 0.688874 3 6 0 1.922108 -0.518524 0.028005 4 6 0 2.148069 0.808953 -0.421070 5 6 0 1.223607 1.855869 -0.228291 6 6 0 0.040496 1.608399 0.420207 7 1 0 -0.698898 2.386492 0.580113 8 1 0 1.456946 2.845638 -0.605870 9 1 0 3.074930 1.029894 -0.948374 10 8 0 2.788429 -1.524763 -0.156350 11 1 0 3.600007 -1.244064 -0.609952 12 1 0 0.535691 -1.798476 1.044731 13 1 0 -0.683016 0.240910 1.923249 14 35 0 -1.841395 -0.301558 -0.243765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6897317 0.8832655 0.7262940 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 550.4081691017 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= 6.17D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000004 -0.000190 Ang= -0.02 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) = -2878.86002983 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 0.000405259 -0.000161179 0.000407646 2 6 -0.000319091 -0.000022637 -0.000186016 3 6 0.000396880 0.000009933 -0.000195146 4 6 -0.000152580 0.000061022 0.000005825 5 6 0.000001657 0.000023435 0.000262516 6 6 -0.000189211 0.000091047 -0.000217785 7 1 -0.000001726 -0.000054524 0.000035405 8 1 -0.000007417 0.000004415 -0.000048328 9 1 0.000090822 -0.000040983 0.000096254 10 8 -0.000811111 0.000166754 -0.000338327 11 1 0.000754189 -0.000133083 0.000323155 12 1 0.000038873 0.000007229 0.000033090 13 1 -0.000100072 0.000029584 -0.000057487 14 35 -0.000106472 0.000018986 -0.000120802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811111 RMS 0.000240888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814413 RMS 0.000124064 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 2 4 5 6 7 8 9 10 11 DE= -1.33D-05 DEPred=-6.24D-06 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 7.7122D-01 1.0532D-01 Trust test= 2.12D+00 RLast= 3.51D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00571 0.01249 0.01624 0.01694 0.01830 Eigenvalues --- 0.02028 0.02206 0.02315 0.02863 0.04646 Eigenvalues --- 0.07806 0.12436 0.13755 0.15768 0.15996 Eigenvalues --- 0.16009 0.16058 0.16811 0.17692 0.21798 Eigenvalues --- 0.22129 0.23458 0.24828 0.32476 0.33478 Eigenvalues --- 0.34219 0.34669 0.35317 0.35353 0.35430 Eigenvalues --- 0.39386 0.40710 0.48276 0.52225 0.61877 Eigenvalues --- 0.75917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.75262159D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80780 -1.07229 -0.08738 0.58465 -0.23278 Iteration 1 RMS(Cart)= 0.00192526 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77341 -0.00018 -0.00069 -0.00008 -0.00077 2.77264 R2 2.78326 -0.00008 -0.00010 -0.00030 -0.00040 2.78286 R3 2.06837 0.00010 0.00012 0.00011 0.00023 2.06859 R4 3.84118 0.00006 0.00117 0.00014 0.00131 3.84249 R5 2.61250 0.00015 0.00047 0.00001 0.00048 2.61298 R6 2.05143 -0.00002 -0.00008 0.00001 -0.00007 2.05136 R7 2.68243 -0.00021 -0.00015 -0.00039 -0.00054 2.68189 R8 2.53323 -0.00001 -0.00075 0.00037 -0.00038 2.53285 R9 2.66433 -0.00008 -0.00028 -0.00002 -0.00030 2.66403 R10 2.05793 0.00013 -0.00014 0.00039 0.00026 2.05818 R11 2.59213 0.00014 0.00025 0.00011 0.00036 2.59249 R12 2.04986 0.00001 0.00007 -0.00003 0.00004 2.04990 R13 2.05077 -0.00003 -0.00012 0.00000 -0.00013 2.05064 R14 1.83528 0.00081 0.00145 0.00003 0.00148 1.83676 A1 2.05320 0.00006 0.00069 -0.00006 0.00063 2.05383 A2 1.97530 -0.00003 0.00000 0.00009 0.00009 1.97540 A3 1.82252 0.00012 0.00021 0.00074 0.00095 1.82348 A4 1.98086 -0.00003 0.00063 -0.00051 0.00012 1.98099 A5 1.79467 -0.00002 -0.00073 0.00038 -0.00035 1.79432 A6 1.79801 -0.00011 -0.00128 -0.00054 -0.00181 1.79619 A7 2.11289 -0.00009 -0.00057 0.00004 -0.00053 2.11235 A8 2.07444 0.00009 0.00057 0.00012 0.00069 2.07513 A9 2.09582 0.00000 0.00001 -0.00016 -0.00015 2.09567 A10 2.06384 0.00012 0.00030 0.00012 0.00042 2.06426 A11 2.05946 -0.00010 -0.00079 0.00030 -0.00048 2.05898 A12 2.15987 -0.00002 0.00049 -0.00043 0.00007 2.15994 A13 2.14931 -0.00008 -0.00011 -0.00020 -0.00031 2.14900 A14 2.06963 0.00000 -0.00017 -0.00002 -0.00018 2.06945 A15 2.06419 0.00008 0.00028 0.00021 0.00049 2.06468 A16 2.09004 0.00005 0.00014 0.00015 0.00029 2.09033 A17 2.08162 0.00002 0.00037 -0.00014 0.00024 2.08186 A18 2.11147 -0.00007 -0.00051 -0.00002 -0.00053 2.11095 A19 2.09704 -0.00006 -0.00042 -0.00005 -0.00048 2.09656 A20 2.05910 0.00003 0.00033 -0.00006 0.00027 2.05937 A21 2.12700 0.00003 0.00010 0.00010 0.00020 2.12721 A22 1.96853 -0.00008 -0.00108 0.00050 -0.00058 1.96794 D1 -0.01127 -0.00002 0.00089 0.00045 0.00133 -0.00994 D2 3.13990 -0.00003 0.00051 -0.00065 -0.00015 3.13975 D3 -2.37688 0.00000 -0.00091 0.00122 0.00031 -2.37657 D4 0.77430 -0.00001 -0.00130 0.00012 -0.00117 0.77312 D5 1.96390 0.00007 0.00047 0.00139 0.00186 1.96576 D6 -1.16811 0.00006 0.00009 0.00029 0.00038 -1.16773 D7 0.00712 0.00004 -0.00129 0.00046 -0.00083 0.00628 D8 3.13898 0.00002 -0.00082 -0.00082 -0.00165 3.13733 D9 2.37036 0.00002 0.00025 -0.00006 0.00019 2.37055 D10 -0.78096 0.00000 0.00072 -0.00135 -0.00063 -0.78159 D11 -1.98350 -0.00013 -0.00139 -0.00068 -0.00207 -1.98557 D12 1.14836 -0.00014 -0.00092 -0.00197 -0.00288 1.14548 D13 0.00929 -0.00001 0.00000 -0.00083 -0.00083 0.00846 D14 -3.12785 0.00000 -0.00089 -0.00108 -0.00196 -3.12981 D15 3.14118 0.00001 0.00039 0.00028 0.00068 -3.14133 D16 0.00404 0.00001 -0.00050 0.00004 -0.00046 0.00358 D17 -0.00318 0.00002 -0.00057 0.00036 -0.00021 -0.00339 D18 -3.13429 0.00002 -0.00021 0.00067 0.00046 -3.13383 D19 3.13369 0.00001 0.00038 0.00062 0.00099 3.13468 D20 0.00258 0.00001 0.00073 0.00093 0.00166 0.00424 D21 -3.11943 -0.00012 -0.00852 -0.00301 -0.01153 -3.13096 D22 0.02688 -0.00011 -0.00946 -0.00327 -0.01273 0.01415 D23 -0.00086 -0.00001 0.00015 0.00055 0.00070 -0.00015 D24 -3.13183 -0.00002 0.00009 0.00052 0.00061 -3.13122 D25 3.13028 -0.00001 -0.00021 0.00024 0.00003 3.13031 D26 -0.00069 -0.00001 -0.00027 0.00021 -0.00006 -0.00075 D27 -0.00132 -0.00002 0.00080 -0.00094 -0.00014 -0.00146 D28 -3.13280 -0.00001 0.00031 0.00040 0.00071 -3.13209 D29 3.12947 -0.00001 0.00087 -0.00091 -0.00004 3.12943 D30 -0.00201 0.00000 0.00038 0.00043 0.00081 -0.00120 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.011234 0.001800 NO RMS Displacement 0.001926 0.001200 NO Predicted change in Energy=-2.407283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020231 0.030956 -0.017406 2 6 0 0.003899 0.042607 1.449674 3 6 0 1.180672 0.033819 2.175667 4 6 0 2.408999 0.023759 1.464878 5 6 0 2.484539 0.018317 0.057172 6 6 0 1.331902 0.022585 -0.686790 7 1 0 1.349985 0.009874 -1.771718 8 1 0 3.457636 0.000832 -0.421869 9 1 0 3.338799 0.009383 2.031885 10 8 0 1.094153 0.031376 3.513197 11 1 0 1.964327 0.034638 3.946223 12 1 0 -0.952249 0.050662 1.963574 13 1 0 -0.692203 0.733206 -0.461865 14 35 0 -0.753874 -1.780861 -0.520021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467217 0.000000 3 C 2.481169 1.382729 0.000000 4 C 2.811303 2.405222 1.419193 0.000000 5 C 2.465468 2.844860 2.487635 1.409741 0.000000 6 C 1.472625 2.515645 2.866472 2.406203 1.371886 7 H 2.201431 3.491473 3.951087 3.405474 2.152237 8 H 3.461250 3.928450 3.454396 2.158699 1.084760 9 H 3.900378 3.385503 2.163049 1.089143 2.151588 10 O 3.690320 2.333861 1.340327 2.434028 3.725245 11 H 4.414734 3.174288 1.936229 2.520898 3.923723 12 H 2.206895 1.085531 2.143507 3.398148 3.930258 13 H 1.094651 2.148363 3.309589 3.719289 3.297295 14 Br 2.033358 2.789078 3.781834 4.147318 3.749335 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 H 2.142289 2.502872 0.000000 9 H 3.379202 4.292176 2.456645 0.000000 10 O 4.206720 5.291147 4.590396 2.689462 0.000000 11 H 4.675994 5.750903 4.616422 2.356799 0.971970 12 H 3.498937 4.387978 5.013972 4.291791 2.566996 13 H 2.156983 2.531690 4.214159 4.794965 4.414153 14 Br 2.762370 3.033100 4.573935 5.144625 4.792312 11 12 13 14 11 H 0.000000 12 H 3.526695 0.000000 13 H 5.193880 2.533030 0.000000 14 Br 5.534618 3.092261 2.515496 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 -0.263314 0.252781 0.911220 2 6 0 0.739806 -0.794299 0.687393 3 6 0 1.923191 -0.518298 0.027571 4 6 0 2.149346 0.809261 -0.420258 5 6 0 1.224325 1.855480 -0.227560 6 6 0 0.040773 1.607472 0.420333 7 1 0 -0.699303 2.384965 0.579550 8 1 0 1.457119 2.845643 -0.604507 9 1 0 3.076617 1.030427 -0.947026 10 8 0 2.790187 -1.523919 -0.155520 11 1 0 3.598153 -1.244240 -0.617792 12 1 0 0.536806 -1.799758 1.042668 13 1 0 -0.682645 0.238741 1.922272 14 35 0 -1.842657 -0.301109 -0.243520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6922120 0.8823579 0.7257138 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 550.3264394879 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= 6.16D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 -0.000048 0.000017 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) = -2878.86003368 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000081392 -0.000229801 0.000099421 2 6 -0.000037185 0.000051590 -0.000016614 3 6 -0.000036924 0.000012902 -0.000242559 4 6 -0.000006031 -0.000023506 -0.000003355 5 6 0.000015064 0.000027420 -0.000010630 6 6 -0.000014657 0.000046931 -0.000008848 7 1 0.000003577 -0.000009522 0.000003738 8 1 0.000000412 0.000005130 -0.000011257 9 1 0.000036319 -0.000010477 0.000008138 10 8 -0.000063615 0.000072776 0.000159937 11 1 0.000071643 -0.000056959 0.000055155 12 1 0.000010477 -0.000020893 0.000013446 13 1 -0.000020852 0.000047300 -0.000011041 14 35 -0.000039622 0.000087109 -0.000035531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242559 RMS 0.000069048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214990 RMS 0.000038062 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 2 4 5 6 7 8 9 10 11 12 DE= -3.85D-06 DEPred=-2.41D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 7.7122D-01 5.5524D-02 Trust test= 1.60D+00 RLast= 1.85D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00567 0.01026 0.01618 0.01682 0.01806 Eigenvalues --- 0.02031 0.02216 0.02305 0.02875 0.04409 Eigenvalues --- 0.06405 0.12435 0.13910 0.15808 0.15984 Eigenvalues --- 0.16013 0.16062 0.16713 0.18407 0.22152 Eigenvalues --- 0.22481 0.22830 0.24897 0.31899 0.33082 Eigenvalues --- 0.34150 0.34243 0.35318 0.35340 0.35430 Eigenvalues --- 0.39546 0.40020 0.49808 0.53588 0.65278 Eigenvalues --- 0.69569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.50334411D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55217 -0.66996 -0.01414 0.25313 -0.12122 Iteration 1 RMS(Cart)= 0.00121166 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77264 -0.00003 -0.00030 -0.00001 -0.00030 2.77233 R2 2.78286 0.00001 -0.00023 0.00016 -0.00006 2.78279 R3 2.06859 0.00004 0.00014 0.00008 0.00022 2.06881 R4 3.84249 -0.00005 0.00032 -0.00059 -0.00027 3.84222 R5 2.61298 -0.00001 0.00011 -0.00007 0.00003 2.61301 R6 2.05136 0.00000 -0.00003 0.00001 -0.00002 2.05134 R7 2.68189 0.00003 -0.00024 0.00025 0.00001 2.68190 R8 2.53285 0.00021 0.00035 -0.00006 0.00029 2.53314 R9 2.66403 0.00001 -0.00006 0.00003 -0.00004 2.66399 R10 2.05818 0.00004 0.00016 -0.00004 0.00012 2.05830 R11 2.59249 0.00000 0.00013 -0.00005 0.00007 2.59256 R12 2.04990 0.00001 0.00001 0.00002 0.00003 2.04993 R13 2.05064 0.00000 -0.00004 0.00000 -0.00003 2.05061 R14 1.83676 0.00009 0.00050 -0.00008 0.00042 1.83718 A1 2.05383 0.00002 0.00021 0.00012 0.00032 2.05415 A2 1.97540 -0.00002 -0.00014 -0.00042 -0.00056 1.97484 A3 1.82348 0.00006 0.00085 0.00043 0.00128 1.82475 A4 1.98099 -0.00002 -0.00030 -0.00025 -0.00054 1.98044 A5 1.79432 0.00002 0.00031 0.00039 0.00070 1.79502 A6 1.79619 -0.00005 -0.00092 -0.00010 -0.00102 1.79518 A7 2.11235 -0.00002 -0.00024 -0.00008 -0.00032 2.11203 A8 2.07513 0.00003 0.00035 0.00002 0.00038 2.07551 A9 2.09567 0.00000 -0.00011 0.00006 -0.00005 2.09562 A10 2.06426 0.00002 0.00026 -0.00003 0.00023 2.06449 A11 2.05898 -0.00001 -0.00017 -0.00002 -0.00019 2.05879 A12 2.15994 -0.00001 -0.00009 0.00005 -0.00004 2.15990 A13 2.14900 -0.00001 -0.00020 0.00012 -0.00007 2.14893 A14 2.06945 0.00001 0.00002 0.00001 0.00003 2.06948 A15 2.06468 0.00000 0.00018 -0.00014 0.00004 2.06473 A16 2.09033 -0.00002 0.00007 -0.00013 -0.00006 2.09027 A17 2.08186 0.00002 0.00010 0.00005 0.00016 2.08201 A18 2.11095 0.00000 -0.00017 0.00008 -0.00010 2.11085 A19 2.09656 0.00001 -0.00010 0.00001 -0.00009 2.09646 A20 2.05937 0.00000 0.00005 0.00006 0.00011 2.05948 A21 2.12721 -0.00001 0.00005 -0.00006 -0.00001 2.12719 A22 1.96794 0.00004 -0.00022 0.00017 -0.00005 1.96789 D1 -0.00994 -0.00002 0.00048 0.00051 0.00098 -0.00896 D2 3.13975 -0.00002 -0.00013 0.00051 0.00038 3.14014 D3 -2.37657 0.00002 0.00088 0.00127 0.00215 -2.37442 D4 0.77312 0.00002 0.00027 0.00128 0.00155 0.77467 D5 1.96576 0.00005 0.00154 0.00134 0.00288 1.96864 D6 -1.16773 0.00005 0.00093 0.00134 0.00228 -1.16545 D7 0.00628 0.00003 -0.00016 -0.00056 -0.00072 0.00557 D8 3.13733 0.00003 -0.00061 0.00025 -0.00035 3.13698 D9 2.37055 -0.00001 -0.00049 -0.00140 -0.00189 2.36866 D10 -0.78159 -0.00001 -0.00094 -0.00058 -0.00153 -0.78312 D11 -1.98557 -0.00007 -0.00151 -0.00140 -0.00291 -1.98848 D12 1.14548 -0.00006 -0.00196 -0.00059 -0.00255 1.14293 D13 0.00846 0.00000 -0.00064 -0.00032 -0.00096 0.00750 D14 -3.12981 0.00000 -0.00078 -0.00042 -0.00121 -3.13102 D15 -3.14133 0.00000 -0.00002 -0.00033 -0.00035 3.14151 D16 0.00358 0.00000 -0.00017 -0.00043 -0.00060 0.00299 D17 -0.00339 0.00002 0.00050 0.00018 0.00068 -0.00271 D18 -3.13383 0.00000 0.00011 0.00012 0.00023 -3.13360 D19 3.13468 0.00002 0.00066 0.00029 0.00094 3.13562 D20 0.00424 0.00000 0.00027 0.00022 0.00050 0.00474 D21 -3.13096 -0.00004 -0.00267 -0.00120 -0.00387 -3.13483 D22 0.01415 -0.00004 -0.00282 -0.00131 -0.00413 0.01002 D23 -0.00015 -0.00001 -0.00019 -0.00024 -0.00043 -0.00058 D24 -3.13122 -0.00002 -0.00015 -0.00032 -0.00047 -3.13170 D25 3.13031 0.00000 0.00019 -0.00018 0.00002 3.13033 D26 -0.00075 0.00000 0.00023 -0.00026 -0.00003 -0.00078 D27 -0.00146 -0.00001 0.00002 0.00043 0.00045 -0.00101 D28 -3.13209 -0.00001 0.00049 -0.00042 0.00007 -3.13201 D29 3.12943 0.00000 -0.00002 0.00052 0.00050 3.12993 D30 -0.00120 0.00000 0.00045 -0.00033 0.00012 -0.00108 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004984 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-5.276592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020490 0.030076 -0.017110 2 6 0 0.003884 0.041760 1.449806 3 6 0 1.180783 0.034209 2.175642 4 6 0 2.409181 0.024199 1.464963 5 6 0 2.484745 0.018407 0.057279 6 6 0 1.332041 0.021752 -0.686655 7 1 0 1.350099 0.008677 -1.771560 8 1 0 3.457799 0.001433 -0.421901 9 1 0 3.339009 0.010575 2.032060 10 8 0 1.094198 0.033147 3.513324 11 1 0 1.964587 0.033750 3.946434 12 1 0 -0.952161 0.049416 1.963883 13 1 0 -0.691327 0.733363 -0.461207 14 35 0 -0.756511 -1.779609 -0.522356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467056 0.000000 3 C 2.480817 1.382746 0.000000 4 C 2.811124 2.405409 1.419200 0.000000 5 C 2.465405 2.845057 2.487575 1.409722 0.000000 6 C 1.472591 2.515724 2.866318 2.406179 1.371925 7 H 2.201457 3.491502 3.950914 3.405433 2.152248 8 H 3.461180 3.928669 3.454433 2.158789 1.084774 9 H 3.900262 3.385713 2.163126 1.089204 2.151648 10 O 3.690097 2.333874 1.340481 2.434141 3.725330 11 H 4.414658 3.174520 1.936506 2.521003 3.923816 12 H 2.206979 1.085521 2.143483 3.398261 3.930449 13 H 1.094769 2.147930 3.308562 3.718358 3.296577 14 Br 2.033215 2.790162 3.784472 4.150272 3.751610 6 7 8 9 10 6 C 0.000000 7 H 1.085134 0.000000 8 H 2.142278 2.502805 0.000000 9 H 3.379269 4.292237 2.456852 0.000000 10 O 4.206723 5.291132 4.590600 2.689577 0.000000 11 H 4.676086 5.750973 4.616609 2.356778 0.972194 12 H 3.499099 4.388120 5.014181 4.291887 2.566830 13 H 2.156672 2.531721 4.213372 4.793997 4.413082 14 Br 2.762959 3.032537 4.576309 5.148114 4.795614 11 12 13 14 11 H 0.000000 12 H 3.526779 0.000000 13 H 5.193326 2.533156 0.000000 14 Br 5.537394 3.092733 2.514561 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 -0.262770 0.251788 0.909286 2 6 0 0.740058 -0.795302 0.685253 3 6 0 1.924278 -0.518463 0.027249 4 6 0 2.150949 0.809409 -0.419410 5 6 0 1.225855 1.855519 -0.226612 6 6 0 0.041556 1.606878 0.419755 7 1 0 -0.698647 2.384228 0.578950 8 1 0 1.459048 2.846133 -0.602163 9 1 0 3.078893 1.030996 -0.944943 10 8 0 2.791890 -1.523903 -0.155040 11 1 0 3.599142 -1.244440 -0.619159 12 1 0 0.536776 -1.801163 1.039198 13 1 0 -0.681509 0.237367 1.920705 14 35 0 -1.844239 -0.300596 -0.243011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6944977 0.8813226 0.7248943 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 550.2232974805 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= 6.16D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000198 -0.000035 0.000092 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) = -2878.86003447 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000049699 -0.000194884 -0.000062721 2 6 0.000070216 0.000042406 0.000038880 3 6 -0.000089269 0.000001153 -0.000063808 4 6 0.000016043 0.000003265 0.000004786 5 6 0.000002282 0.000003461 -0.000056431 6 6 0.000019916 0.000066374 0.000052262 7 1 -0.000007514 -0.000002691 -0.000005993 8 1 -0.000000387 -0.000007668 0.000006509 9 1 -0.000001716 -0.000013889 -0.000012062 10 8 0.000144784 0.000029546 0.000132245 11 1 -0.000115075 -0.000030342 -0.000040356 12 1 -0.000001668 -0.000017558 -0.000003784 13 1 0.000024376 0.000056001 0.000006704 14 35 -0.000012288 0.000064828 0.000003770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194884 RMS 0.000057697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123982 RMS 0.000025866 Search for a local minimum. Step number 13 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 2 4 5 6 7 8 9 10 11 12 13 DE= -7.88D-07 DEPred=-5.28D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.24D-03 DXMaxT set to 4.59D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00564 0.00651 0.01628 0.01664 0.01777 Eigenvalues --- 0.02037 0.02205 0.02327 0.02867 0.03546 Eigenvalues --- 0.06634 0.12422 0.13769 0.15958 0.16006 Eigenvalues --- 0.16044 0.16098 0.16948 0.19251 0.22120 Eigenvalues --- 0.22179 0.23397 0.25191 0.31309 0.33263 Eigenvalues --- 0.34125 0.34620 0.35335 0.35349 0.35445 Eigenvalues --- 0.39547 0.40363 0.48795 0.53334 0.61922 Eigenvalues --- 0.79429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.06258665D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78184 -0.82726 -0.04044 0.13376 -0.04790 Iteration 1 RMS(Cart)= 0.00118646 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77233 0.00004 -0.00011 0.00011 -0.00001 2.77232 R2 2.78279 0.00000 -0.00001 -0.00005 -0.00006 2.78273 R3 2.06881 0.00001 0.00013 0.00006 0.00019 2.06901 R4 3.84222 -0.00005 -0.00040 -0.00027 -0.00067 3.84155 R5 2.61301 -0.00003 -0.00007 0.00000 -0.00007 2.61294 R6 2.05134 0.00000 0.00000 -0.00001 -0.00001 2.05133 R7 2.68190 0.00003 0.00008 -0.00002 0.00006 2.68196 R8 2.53314 0.00009 0.00039 -0.00020 0.00019 2.53333 R9 2.66399 0.00002 0.00003 0.00000 0.00003 2.66402 R10 2.05830 -0.00001 0.00008 -0.00005 0.00003 2.05833 R11 2.59256 -0.00002 0.00000 0.00000 0.00000 2.59256 R12 2.04993 0.00000 0.00001 -0.00001 0.00000 2.04993 R13 2.05061 0.00001 0.00000 0.00001 0.00000 2.05061 R14 1.83718 -0.00012 0.00006 -0.00007 -0.00001 1.83717 A1 2.05415 -0.00002 0.00014 -0.00010 0.00003 2.05419 A2 1.97484 0.00000 -0.00040 -0.00031 -0.00071 1.97413 A3 1.82475 0.00002 0.00088 0.00036 0.00123 1.82598 A4 1.98044 -0.00002 -0.00045 -0.00045 -0.00090 1.97954 A5 1.79502 0.00003 0.00059 0.00051 0.00110 1.79612 A6 1.79518 0.00000 -0.00057 0.00028 -0.00029 1.79489 A7 2.11203 0.00002 -0.00016 0.00013 -0.00003 2.11200 A8 2.07551 -0.00002 0.00020 -0.00016 0.00004 2.07555 A9 2.09562 0.00000 -0.00004 0.00002 -0.00001 2.09561 A10 2.06449 -0.00002 0.00013 -0.00012 0.00001 2.06450 A11 2.05879 0.00003 -0.00005 0.00013 0.00008 2.05887 A12 2.15990 -0.00001 -0.00008 -0.00001 -0.00009 2.15981 A13 2.14893 0.00001 -0.00003 0.00005 0.00002 2.14895 A14 2.06948 0.00000 0.00008 -0.00007 0.00000 2.06949 A15 2.06473 -0.00001 -0.00005 0.00003 -0.00002 2.06470 A16 2.09027 -0.00001 -0.00009 0.00002 -0.00007 2.09020 A17 2.08201 0.00000 0.00008 -0.00006 0.00002 2.08203 A18 2.11085 0.00001 0.00002 0.00004 0.00006 2.11091 A19 2.09646 0.00002 0.00002 0.00002 0.00005 2.09651 A20 2.05948 -0.00001 0.00003 -0.00009 -0.00006 2.05942 A21 2.12719 0.00000 -0.00005 0.00006 0.00001 2.12720 A22 1.96789 0.00003 0.00010 0.00000 0.00010 1.96799 D1 -0.00896 -0.00002 0.00064 0.00004 0.00068 -0.00828 D2 3.14014 -0.00002 0.00034 0.00012 0.00046 3.14060 D3 -2.37442 0.00003 0.00168 0.00126 0.00293 -2.37149 D4 0.77467 0.00003 0.00138 0.00133 0.00271 0.77739 D5 1.96864 0.00002 0.00203 0.00086 0.00290 1.97154 D6 -1.16545 0.00003 0.00174 0.00094 0.00268 -1.16277 D7 0.00557 0.00002 -0.00043 0.00026 -0.00017 0.00540 D8 3.13698 0.00002 -0.00011 -0.00019 -0.00030 3.13668 D9 2.36866 -0.00002 -0.00145 -0.00090 -0.00235 2.36631 D10 -0.78312 -0.00002 -0.00113 -0.00135 -0.00248 -0.78560 D11 -1.98848 -0.00001 -0.00197 -0.00048 -0.00245 -1.99093 D12 1.14293 -0.00002 -0.00166 -0.00092 -0.00258 1.14035 D13 0.00750 0.00000 -0.00061 -0.00027 -0.00088 0.00662 D14 -3.13102 0.00000 -0.00071 -0.00015 -0.00086 -3.13188 D15 3.14151 0.00000 -0.00031 -0.00035 -0.00066 3.14085 D16 0.00299 0.00000 -0.00041 -0.00023 -0.00064 0.00235 D17 -0.00271 0.00001 0.00038 0.00023 0.00061 -0.00210 D18 -3.13360 0.00000 0.00036 0.00020 0.00055 -3.13304 D19 3.13562 0.00001 0.00049 0.00010 0.00059 3.13621 D20 0.00474 0.00001 0.00046 0.00007 0.00053 0.00527 D21 -3.13483 -0.00002 -0.00183 -0.00055 -0.00238 -3.13721 D22 0.01002 -0.00002 -0.00194 -0.00042 -0.00236 0.00766 D23 -0.00058 0.00000 -0.00019 0.00007 -0.00012 -0.00070 D24 -3.13170 -0.00001 -0.00025 0.00014 -0.00011 -3.13181 D25 3.13033 0.00000 -0.00016 0.00010 -0.00006 3.13027 D26 -0.00078 0.00000 -0.00022 0.00017 -0.00005 -0.00083 D27 -0.00101 -0.00001 0.00021 -0.00031 -0.00010 -0.00110 D28 -3.13201 -0.00001 -0.00011 0.00016 0.00004 -3.13197 D29 3.12993 -0.00001 0.00028 -0.00038 -0.00011 3.12982 D30 -0.00108 0.00000 -0.00005 0.00008 0.00003 -0.00105 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005198 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-2.823600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020636 0.029020 -0.016988 2 6 0 0.003984 0.040786 1.449922 3 6 0 1.180865 0.034526 2.175731 4 6 0 2.409299 0.024663 1.465045 5 6 0 2.484898 0.018490 0.057349 6 6 0 1.332156 0.021152 -0.686525 7 1 0 1.350151 0.007728 -1.771428 8 1 0 3.457962 0.001760 -0.421819 9 1 0 3.339145 0.011522 2.032157 10 8 0 1.094394 0.034477 3.513519 11 1 0 1.964775 0.033815 3.946634 12 1 0 -0.952053 0.047676 1.964015 13 1 0 -0.690133 0.733913 -0.460469 14 35 0 -0.759262 -1.778373 -0.524541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467051 0.000000 3 C 2.480762 1.382710 0.000000 4 C 2.811076 2.405416 1.419232 0.000000 5 C 2.465406 2.845117 2.487629 1.409737 0.000000 6 C 1.472558 2.515716 2.866282 2.406138 1.371923 7 H 2.201392 3.491469 3.950878 3.405413 2.152253 8 H 3.461191 3.928727 3.454491 2.158813 1.084774 9 H 3.900232 3.385729 2.163173 1.089222 2.151662 10 O 3.690185 2.333981 1.340580 2.434198 3.725435 11 H 4.414748 3.174638 1.936650 2.521105 3.923939 12 H 2.206999 1.085516 2.143440 3.398262 3.930504 13 H 1.094870 2.147514 3.307465 3.717138 3.295571 14 Br 2.032860 2.791127 3.787105 4.153212 3.753916 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 2.142311 2.502868 0.000000 9 H 3.379250 4.292245 2.456869 0.000000 10 O 4.206789 5.291200 4.590687 2.689586 0.000000 11 H 4.676166 5.751059 4.616710 2.356823 0.972189 12 H 3.499096 4.388083 5.014234 4.291892 2.566920 13 H 2.156103 2.531544 4.212390 4.792715 4.412066 14 Br 2.763793 3.032245 4.578689 5.151444 4.798791 11 12 13 14 11 H 0.000000 12 H 3.526876 0.000000 13 H 5.192420 2.533307 0.000000 14 Br 5.540380 3.092659 2.514054 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 -0.262505 0.251051 0.907260 2 6 0 0.740251 -0.796086 0.683150 3 6 0 1.925376 -0.518755 0.027060 4 6 0 2.152590 0.809422 -0.418518 5 6 0 1.227437 1.855526 -0.225859 6 6 0 0.042495 1.606471 0.419165 7 1 0 -0.697833 2.383735 0.578210 8 1 0 1.461116 2.846390 -0.600449 9 1 0 3.081066 1.031284 -0.943031 10 8 0 2.793473 -1.524019 -0.154622 11 1 0 3.600461 -1.244682 -0.619265 12 1 0 0.536296 -1.802306 1.035668 13 1 0 -0.680023 0.236669 1.919294 14 35 0 -1.845792 -0.300135 -0.242486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6966608 0.8803109 0.7240800 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 550.1239090971 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= 6.16D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000029 0.000105 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) = -2878.86003477 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 -0.000083451 -0.000097136 -0.000096624 2 6 0.000062579 0.000008881 0.000051388 3 6 -0.000051634 -0.000002162 0.000034548 4 6 0.000014740 -0.000001191 0.000004147 5 6 -0.000009120 0.000001673 -0.000051700 6 6 0.000044069 0.000012786 0.000042305 7 1 -0.000005034 0.000009677 -0.000006709 8 1 0.000000482 -0.000004387 0.000006031 9 1 -0.000013035 -0.000010529 -0.000015994 10 8 0.000122351 0.000003803 0.000045563 11 1 -0.000106638 -0.000014525 -0.000051323 12 1 -0.000008060 -0.000007154 -0.000006675 13 1 0.000022381 0.000042048 0.000016027 14 35 0.000010371 0.000058216 0.000029017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122351 RMS 0.000044235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121235 RMS 0.000020967 Search for a local minimum. Step number 14 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 2 4 5 6 7 8 9 10 11 12 13 14 DE= -3.05D-07 DEPred=-2.82D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.74D-03 DXMaxT set to 4.59D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00466 0.00563 0.01629 0.01658 0.01782 Eigenvalues --- 0.02024 0.02199 0.02347 0.02875 0.03225 Eigenvalues --- 0.07164 0.12418 0.13610 0.15912 0.15984 Eigenvalues --- 0.16022 0.16088 0.17153 0.18587 0.21829 Eigenvalues --- 0.22206 0.23786 0.24871 0.30819 0.33397 Eigenvalues --- 0.34085 0.34691 0.35333 0.35346 0.35441 Eigenvalues --- 0.39444 0.40410 0.48000 0.52343 0.62302 Eigenvalues --- 0.74103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.60768161D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82333 -0.92119 -0.12113 0.29555 -0.07657 Iteration 1 RMS(Cart)= 0.00076464 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77232 0.00004 0.00014 0.00006 0.00019 2.77252 R2 2.78273 0.00002 0.00004 0.00003 0.00007 2.78280 R3 2.06901 0.00000 0.00008 0.00003 0.00011 2.06912 R4 3.84155 -0.00006 -0.00062 -0.00038 -0.00100 3.84055 R5 2.61294 -0.00003 -0.00010 0.00001 -0.00009 2.61285 R6 2.05133 0.00000 0.00001 0.00001 0.00002 2.05134 R7 2.68196 0.00002 0.00014 -0.00006 0.00008 2.68204 R8 2.53333 -0.00001 0.00001 -0.00003 -0.00002 2.53331 R9 2.66402 0.00002 0.00005 0.00002 0.00007 2.66408 R10 2.05833 -0.00002 -0.00005 0.00002 -0.00003 2.05830 R11 2.59256 -0.00003 -0.00006 -0.00002 -0.00008 2.59248 R12 2.04993 0.00000 -0.00001 0.00000 -0.00001 2.04992 R13 2.05061 0.00001 0.00002 0.00001 0.00003 2.05063 R14 1.83717 -0.00012 -0.00025 0.00002 -0.00023 1.83694 A1 2.05419 -0.00002 -0.00009 -0.00004 -0.00012 2.05406 A2 1.97413 0.00000 -0.00048 -0.00005 -0.00053 1.97359 A3 1.82598 -0.00002 0.00056 -0.00011 0.00045 1.82643 A4 1.97954 0.00000 -0.00058 -0.00002 -0.00059 1.97895 A5 1.79612 0.00003 0.00071 0.00013 0.00085 1.79696 A6 1.79489 0.00002 0.00022 0.00013 0.00035 1.79524 A7 2.11200 0.00002 0.00010 0.00002 0.00012 2.11212 A8 2.07555 -0.00002 -0.00013 -0.00005 -0.00019 2.07537 A9 2.09561 0.00000 0.00004 0.00003 0.00007 2.09567 A10 2.06450 -0.00002 -0.00011 -0.00001 -0.00012 2.06439 A11 2.05887 0.00002 0.00014 -0.00001 0.00014 2.05901 A12 2.15981 0.00000 -0.00003 0.00001 -0.00002 2.15979 A13 2.14895 0.00002 0.00010 0.00000 0.00010 2.14904 A14 2.06949 0.00000 0.00000 -0.00001 -0.00002 2.06947 A15 2.06470 -0.00001 -0.00009 0.00001 -0.00008 2.06462 A16 2.09020 -0.00001 -0.00008 0.00003 -0.00006 2.09014 A17 2.08203 -0.00001 -0.00004 -0.00002 -0.00006 2.08197 A18 2.11091 0.00001 0.00013 -0.00001 0.00012 2.11103 A19 2.09651 0.00001 0.00009 -0.00001 0.00008 2.09659 A20 2.05942 -0.00001 -0.00008 0.00000 -0.00008 2.05935 A21 2.12720 0.00000 -0.00001 0.00001 0.00000 2.12720 A22 1.96799 0.00001 0.00014 -0.00004 0.00011 1.96809 D1 -0.00828 0.00000 0.00020 0.00037 0.00057 -0.00771 D2 3.14060 0.00000 0.00033 0.00018 0.00051 3.14110 D3 -2.37149 0.00002 0.00179 0.00051 0.00229 -2.36920 D4 0.77739 0.00002 0.00192 0.00031 0.00223 0.77962 D5 1.97154 0.00001 0.00142 0.00044 0.00187 1.97341 D6 -1.16277 0.00001 0.00155 0.00025 0.00180 -1.16096 D7 0.00540 0.00000 0.00006 -0.00042 -0.00036 0.00504 D8 3.13668 0.00000 0.00010 -0.00010 -0.00001 3.13667 D9 2.36631 -0.00002 -0.00149 -0.00056 -0.00206 2.36425 D10 -0.78560 -0.00002 -0.00146 -0.00025 -0.00171 -0.78731 D11 -1.99093 0.00001 -0.00107 -0.00035 -0.00142 -1.99236 D12 1.14035 0.00002 -0.00104 -0.00004 -0.00108 1.13927 D13 0.00662 0.00000 -0.00042 -0.00010 -0.00052 0.00610 D14 -3.13188 0.00000 -0.00036 -0.00010 -0.00046 -3.13234 D15 3.14085 0.00000 -0.00056 0.00010 -0.00046 3.14039 D16 0.00235 0.00000 -0.00049 0.00009 -0.00040 0.00195 D17 -0.00210 0.00000 0.00042 -0.00016 0.00026 -0.00183 D18 -3.13304 0.00000 0.00012 0.00020 0.00032 -3.13272 D19 3.13621 0.00000 0.00035 -0.00015 0.00020 3.13641 D20 0.00527 0.00000 0.00005 0.00021 0.00026 0.00552 D21 -3.13721 0.00000 -0.00067 -0.00018 -0.00085 -3.13806 D22 0.00766 -0.00001 -0.00060 -0.00018 -0.00078 0.00688 D23 -0.00070 0.00000 -0.00017 0.00012 -0.00005 -0.00076 D24 -3.13181 0.00000 -0.00017 0.00009 -0.00008 -3.13189 D25 3.13027 0.00000 0.00013 -0.00024 -0.00011 3.13016 D26 -0.00083 0.00000 0.00013 -0.00027 -0.00014 -0.00097 D27 -0.00110 0.00000 -0.00007 0.00018 0.00011 -0.00099 D28 -3.13197 0.00000 -0.00011 -0.00014 -0.00025 -3.13222 D29 3.12982 0.00000 -0.00007 0.00021 0.00014 3.12996 D30 -0.00105 0.00000 -0.00011 -0.00011 -0.00022 -0.00127 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003409 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-9.137227D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020670 0.028326 -0.017040 2 6 0 0.004093 0.040062 1.449973 3 6 0 1.180891 0.034607 2.175832 4 6 0 2.409325 0.024953 1.465064 5 6 0 2.484990 0.018515 0.057338 6 6 0 1.332273 0.020629 -0.686500 7 1 0 1.350264 0.007221 -1.771417 8 1 0 3.458106 0.002047 -0.421725 9 1 0 3.339181 0.012140 2.032135 10 8 0 1.094521 0.035028 3.513618 11 1 0 1.964780 0.034163 3.946707 12 1 0 -0.952022 0.046343 1.963946 13 1 0 -0.689192 0.734578 -0.459957 14 35 0 -0.761065 -1.777457 -0.525373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467154 0.000000 3 C 2.480895 1.382662 0.000000 4 C 2.811106 2.405327 1.419273 0.000000 5 C 2.465461 2.845127 2.487761 1.409773 0.000000 6 C 1.472596 2.515743 2.866367 2.406094 1.371881 7 H 2.201387 3.491506 3.950977 3.405398 2.152226 8 H 3.461275 3.928728 3.454573 2.158805 1.084771 9 H 3.900243 3.385632 2.163186 1.089205 2.151629 10 O 3.690359 2.334029 1.340571 2.434212 3.725527 11 H 4.414848 3.174587 1.936615 2.521162 3.924035 12 H 2.206980 1.085524 2.143444 3.398234 3.930519 13 H 1.094930 2.147284 3.306743 3.716191 3.294810 14 Br 2.032329 2.791206 3.788308 4.154743 3.755256 6 7 8 9 10 6 C 0.000000 7 H 1.085149 0.000000 8 H 2.142340 2.502937 0.000000 9 H 3.379162 4.292182 2.456761 0.000000 10 O 4.206867 5.291293 4.590702 2.689575 0.000000 11 H 4.676201 5.751113 4.616735 2.356915 0.972068 12 H 3.499076 4.388051 5.014242 4.291881 2.567090 13 H 2.155775 2.531474 4.211668 4.791683 4.411383 14 Br 2.764261 3.032394 4.580261 5.153205 4.800182 11 12 13 14 11 H 0.000000 12 H 3.526928 0.000000 13 H 5.191611 2.533387 0.000000 14 Br 5.541813 3.091831 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 -0.262614 0.250913 0.905981 2 6 0 0.740086 -0.796414 0.681839 3 6 0 1.925849 -0.519074 0.027010 4 6 0 2.153566 0.809292 -0.417878 5 6 0 1.228486 1.855559 -0.225493 6 6 0 0.043053 1.606452 0.418518 7 1 0 -0.697160 2.383847 0.577548 8 1 0 1.462747 2.846501 -0.599502 9 1 0 3.082405 1.031208 -0.941689 10 8 0 2.794041 -1.524311 -0.154297 11 1 0 3.601088 -1.245122 -0.618673 12 1 0 0.535378 -1.802793 1.033492 13 1 0 -0.679007 0.236814 1.918547 14 35 0 -1.846524 -0.299895 -0.242149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6977496 0.8798733 0.7236751 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 550.0885469179 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= 6.16D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000002 0.000085 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2878.86003482 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000025271 -0.000015600 -0.000042204 2 6 0.000004878 0.000000712 0.000016163 3 6 0.000021072 -0.000001170 0.000015934 4 6 -0.000003386 -0.000011284 0.000008300 5 6 -0.000011072 -0.000000856 -0.000013590 6 6 0.000017636 0.000018621 0.000010063 7 1 -0.000003468 0.000003536 -0.000000418 8 1 -0.000000552 -0.000005100 -0.000001168 9 1 -0.000003655 -0.000005843 -0.000005614 10 8 0.000001724 -0.000006945 -0.000002905 11 1 -0.000001968 -0.000010648 -0.000008427 12 1 -0.000001232 0.000002827 -0.000001029 13 1 0.000011271 0.000022155 0.000011188 14 35 -0.000005978 0.000009595 0.000013705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042204 RMS 0.000012317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018871 RMS 0.000006137 Search for a local minimum. Step number 15 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 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.47D-08 DEPred=-9.14D-08 R= 4.89D-01 Trust test= 4.89D-01 RLast= 5.80D-03 DXMaxT set to 4.59D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00441 0.00568 0.01612 0.01677 0.01784 Eigenvalues --- 0.02027 0.02203 0.02362 0.02866 0.03057 Eigenvalues --- 0.06633 0.12420 0.12585 0.15623 0.15983 Eigenvalues --- 0.16011 0.16110 0.16700 0.18874 0.22106 Eigenvalues --- 0.22230 0.23192 0.25132 0.30982 0.32701 Eigenvalues --- 0.34063 0.34244 0.35313 0.35348 0.35433 Eigenvalues --- 0.39339 0.39950 0.49208 0.52224 0.63983 Eigenvalues --- 0.65974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.20097 -0.15554 -0.16211 0.13558 -0.01890 Iteration 1 RMS(Cart)= 0.00012239 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77252 0.00001 0.00006 0.00002 0.00008 2.77260 R2 2.78280 0.00001 0.00001 0.00002 0.00003 2.78284 R3 2.06912 0.00000 0.00001 0.00000 0.00001 2.06913 R4 3.84055 0.00000 -0.00018 0.00000 -0.00018 3.84037 R5 2.61285 0.00000 -0.00002 0.00001 0.00000 2.61285 R6 2.05134 0.00000 0.00000 0.00000 0.00000 2.05135 R7 2.68204 -0.00001 0.00001 -0.00002 -0.00001 2.68202 R8 2.53331 -0.00001 -0.00004 0.00002 -0.00002 2.53330 R9 2.66408 0.00001 0.00001 0.00001 0.00003 2.66411 R10 2.05830 -0.00001 -0.00001 -0.00001 -0.00002 2.05828 R11 2.59248 -0.00001 -0.00002 -0.00002 -0.00003 2.59245 R12 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R13 2.05063 0.00000 0.00001 0.00000 0.00000 2.05064 R14 1.83694 -0.00001 -0.00007 0.00003 -0.00004 1.83690 A1 2.05406 -0.00001 -0.00005 -0.00001 -0.00006 2.05400 A2 1.97359 0.00000 -0.00007 -0.00006 -0.00013 1.97346 A3 1.82643 -0.00002 0.00002 -0.00008 -0.00006 1.82637 A4 1.97895 0.00000 -0.00009 -0.00003 -0.00012 1.97882 A5 1.79696 0.00002 0.00013 0.00011 0.00024 1.79721 A6 1.79524 0.00001 0.00014 0.00010 0.00024 1.79549 A7 2.11212 0.00000 0.00005 0.00000 0.00005 2.11217 A8 2.07537 -0.00001 -0.00007 -0.00001 -0.00007 2.07529 A9 2.09567 0.00000 0.00002 0.00001 0.00002 2.09570 A10 2.06439 0.00000 -0.00004 0.00001 -0.00003 2.06435 A11 2.05901 0.00000 0.00004 -0.00004 0.00000 2.05901 A12 2.15979 0.00001 0.00000 0.00003 0.00003 2.15982 A13 2.14904 0.00000 0.00002 -0.00001 0.00002 2.14906 A14 2.06947 0.00000 -0.00001 0.00001 0.00000 2.06947 A15 2.06462 0.00000 -0.00001 -0.00001 -0.00002 2.06461 A16 2.09014 0.00000 0.00000 0.00001 0.00001 2.09015 A17 2.08197 0.00000 -0.00003 0.00000 -0.00002 2.08195 A18 2.11103 0.00000 0.00003 -0.00001 0.00002 2.11104 A19 2.09659 0.00000 0.00002 0.00000 0.00002 2.09661 A20 2.05935 0.00000 -0.00003 0.00001 -0.00002 2.05933 A21 2.12720 0.00000 0.00001 -0.00001 0.00000 2.12720 A22 1.96809 -0.00001 0.00002 -0.00005 -0.00003 1.96807 D1 -0.00771 0.00000 0.00006 -0.00008 -0.00003 -0.00774 D2 3.14110 0.00000 0.00008 -0.00002 0.00006 3.14116 D3 -2.36920 0.00000 0.00035 0.00004 0.00039 -2.36881 D4 0.77962 0.00001 0.00037 0.00011 0.00048 0.78009 D5 1.97341 0.00000 0.00021 -0.00001 0.00020 1.97361 D6 -1.16096 0.00000 0.00023 0.00006 0.00028 -1.16068 D7 0.00504 0.00000 -0.00001 0.00003 0.00002 0.00506 D8 3.13667 0.00000 -0.00001 0.00000 -0.00001 3.13666 D9 2.36425 -0.00001 -0.00030 -0.00011 -0.00040 2.36385 D10 -0.78731 -0.00001 -0.00029 -0.00014 -0.00043 -0.78774 D11 -1.99236 0.00002 -0.00010 0.00006 -0.00003 -1.99239 D12 1.13927 0.00001 -0.00009 0.00003 -0.00006 1.13921 D13 0.00610 0.00000 -0.00005 0.00005 0.00000 0.00610 D14 -3.13234 0.00000 -0.00003 0.00007 0.00004 -3.13230 D15 3.14039 0.00000 -0.00007 -0.00002 -0.00009 3.14031 D16 0.00195 0.00000 -0.00005 0.00000 -0.00005 0.00190 D17 -0.00183 0.00000 0.00000 0.00004 0.00004 -0.00179 D18 -3.13272 0.00000 0.00007 -0.00012 -0.00005 -3.13277 D19 3.13641 0.00000 -0.00002 0.00002 0.00000 3.13641 D20 0.00552 0.00000 0.00005 -0.00014 -0.00009 0.00543 D21 -3.13806 0.00000 -0.00005 -0.00009 -0.00013 -3.13819 D22 0.00688 0.00000 -0.00002 -0.00007 -0.00009 0.00678 D23 -0.00076 0.00000 0.00005 -0.00009 -0.00005 -0.00080 D24 -3.13189 0.00000 0.00004 -0.00006 -0.00001 -3.13190 D25 3.13016 0.00000 -0.00003 0.00007 0.00004 3.13020 D26 -0.00097 0.00000 -0.00003 0.00011 0.00008 -0.00089 D27 -0.00099 0.00000 -0.00004 0.00005 0.00001 -0.00098 D28 -3.13222 0.00000 -0.00004 0.00009 0.00004 -3.13218 D29 3.12996 0.00000 -0.00004 0.00001 -0.00002 3.12994 D30 -0.00127 0.00000 -0.00004 0.00005 0.00001 -0.00126 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.164992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4726 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0323 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3827 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4193 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3406 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4098 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0892 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3719 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0848 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,11) 0.9721 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6892 -DE/DX = 0.0 ! ! A2 A(2,1,13) 113.0785 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.6468 -DE/DX = 0.0 ! ! A4 A(6,1,13) 113.3853 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.9585 -DE/DX = 0.0 ! ! A6 A(13,1,14) 102.8597 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0157 -DE/DX = 0.0 ! ! A8 A(1,2,12) 118.9098 -DE/DX = 0.0 ! ! A9 A(3,2,12) 120.0732 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2806 -DE/DX = 0.0 ! ! A11 A(2,3,10) 117.9723 -DE/DX = 0.0 ! ! A12 A(4,3,10) 123.7468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.1311 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.5719 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.2942 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7563 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.2881 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.9529 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.1258 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.9919 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.8797 -DE/DX = 0.0 ! ! A22 A(3,10,11) 112.7634 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.4417 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 179.972 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -135.745 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 44.6687 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 113.068 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -66.5183 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2888 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.7178 -DE/DX = 0.0 ! ! D9 D(13,1,6,5) 135.4615 -DE/DX = 0.0 ! ! D10 D(13,1,6,7) -45.1095 -DE/DX = 0.0 ! ! D11 D(14,1,6,5) -114.1536 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) 65.2755 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.3497 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -179.4697 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 179.9313 -DE/DX = 0.0 ! ! D16 D(12,2,3,10) 0.1118 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.105 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.4917 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 179.7032 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.3165 -DE/DX = 0.0 ! ! D21 D(2,3,10,11) -179.7973 -DE/DX = 0.0 ! ! D22 D(4,3,10,11) 0.3939 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0434 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) -179.444 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 179.3449 -DE/DX = 0.0 ! ! D26 D(9,4,5,8) -0.0557 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.0569 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -179.4631 -DE/DX = 0.0 ! ! D29 D(8,5,6,1) 179.3336 -DE/DX = 0.0 ! ! D30 D(8,5,6,7) -0.0727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020670 0.028326 -0.017040 2 6 0 0.004093 0.040062 1.449973 3 6 0 1.180891 0.034607 2.175832 4 6 0 2.409325 0.024953 1.465064 5 6 0 2.484990 0.018515 0.057338 6 6 0 1.332273 0.020629 -0.686500 7 1 0 1.350264 0.007221 -1.771417 8 1 0 3.458106 0.002047 -0.421725 9 1 0 3.339181 0.012140 2.032135 10 8 0 1.094521 0.035028 3.513618 11 1 0 1.964780 0.034163 3.946707 12 1 0 -0.952022 0.046343 1.963946 13 1 0 -0.689192 0.734578 -0.459957 14 35 0 -0.761065 -1.777457 -0.525373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467154 0.000000 3 C 2.480895 1.382662 0.000000 4 C 2.811106 2.405327 1.419273 0.000000 5 C 2.465461 2.845127 2.487761 1.409773 0.000000 6 C 1.472596 2.515743 2.866367 2.406094 1.371881 7 H 2.201387 3.491506 3.950977 3.405398 2.152226 8 H 3.461275 3.928728 3.454573 2.158805 1.084771 9 H 3.900243 3.385632 2.163186 1.089205 2.151629 10 O 3.690359 2.334029 1.340571 2.434212 3.725527 11 H 4.414848 3.174587 1.936615 2.521162 3.924035 12 H 2.206980 1.085524 2.143444 3.398234 3.930519 13 H 1.094930 2.147284 3.306743 3.716191 3.294810 14 Br 2.032329 2.791206 3.788308 4.154743 3.755256 6 7 8 9 10 6 C 0.000000 7 H 1.085149 0.000000 8 H 2.142340 2.502937 0.000000 9 H 3.379162 4.292182 2.456761 0.000000 10 O 4.206867 5.291293 4.590702 2.689575 0.000000 11 H 4.676201 5.751113 4.616735 2.356915 0.972068 12 H 3.499076 4.388051 5.014242 4.291881 2.567090 13 H 2.155775 2.531474 4.211668 4.791683 4.411383 14 Br 2.764261 3.032394 4.580261 5.153205 4.800182 11 12 13 14 11 H 0.000000 12 H 3.526928 0.000000 13 H 5.191611 2.533387 0.000000 14 Br 5.541813 3.091831 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 -0.262614 0.250913 0.905981 2 6 0 0.740086 -0.796414 0.681839 3 6 0 1.925849 -0.519074 0.027010 4 6 0 2.153566 0.809292 -0.417878 5 6 0 1.228486 1.855559 -0.225493 6 6 0 0.043053 1.606452 0.418518 7 1 0 -0.697160 2.383847 0.577548 8 1 0 1.462747 2.846501 -0.599502 9 1 0 3.082405 1.031208 -0.941689 10 8 0 2.794041 -1.524311 -0.154297 11 1 0 3.601088 -1.245122 -0.618673 12 1 0 0.535378 -1.802793 1.033492 13 1 0 -0.679007 0.236814 1.918547 14 35 0 -1.846524 -0.299895 -0.242149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6977496 0.8798733 0.7236751 ********************************************************************** 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 -- -483.09406 -62.05548 -56.57732 -56.57195 -56.57191 Alpha occ. eigenvalues -- -19.36746 -10.46794 -10.45357 -10.44306 -10.43285 Alpha occ. eigenvalues -- -10.42708 -10.40868 -8.76607 -6.72287 -6.70546 Alpha occ. eigenvalues -- -6.70541 -2.83774 -2.83301 -2.83295 -2.81911 Alpha occ. eigenvalues -- -2.81911 -1.25646 -1.07890 -0.99424 -0.96580 Alpha occ. eigenvalues -- -0.91369 -0.83894 -0.81749 -0.75557 -0.71365 Alpha occ. eigenvalues -- -0.68444 -0.66343 -0.64207 -0.61727 -0.59003 Alpha occ. eigenvalues -- -0.58899 -0.57049 -0.54354 -0.51294 -0.46889 Alpha occ. eigenvalues -- -0.45492 -0.42688 Alpha virt. eigenvalues -- -0.33148 -0.20113 -0.18935 -0.09927 -0.09553 Alpha virt. eigenvalues -- -0.07026 -0.03686 -0.02760 -0.01482 0.00307 Alpha virt. eigenvalues -- 0.02216 0.04855 0.09146 0.10075 0.12459 Alpha virt. eigenvalues -- 0.15180 0.22968 0.24761 0.26907 0.28137 Alpha virt. eigenvalues -- 0.29049 0.29977 0.30939 0.32260 0.33590 Alpha virt. eigenvalues -- 0.34625 0.36086 0.38550 0.39709 0.40008 Alpha virt. eigenvalues -- 0.40818 0.40979 0.42031 0.44279 0.44577 Alpha virt. eigenvalues -- 0.53178 0.55521 0.58393 0.60281 0.64193 Alpha virt. eigenvalues -- 0.64512 0.66222 0.67856 0.70002 0.72281 Alpha virt. eigenvalues -- 0.73449 0.75145 0.77973 0.78814 0.84676 Alpha virt. eigenvalues -- 0.88473 0.89729 0.92963 0.97998 1.04457 Alpha virt. eigenvalues -- 1.04897 1.07305 1.16229 1.18078 1.22791 Alpha virt. eigenvalues -- 1.25855 1.26441 1.28554 1.39224 1.44955 Alpha virt. eigenvalues -- 1.53588 1.54511 1.55971 1.60796 1.66428 Alpha virt. eigenvalues -- 1.67913 1.71106 1.72691 1.75626 1.77732 Alpha virt. eigenvalues -- 1.80924 1.86294 1.89828 1.94155 1.99991 Alpha virt. eigenvalues -- 2.02358 2.07434 2.09900 2.18466 2.26761 Alpha virt. eigenvalues -- 2.30823 2.33404 2.38671 2.42110 2.45058 Alpha virt. eigenvalues -- 2.47043 2.51112 2.58188 2.72638 2.87658 Alpha virt. eigenvalues -- 3.09726 3.76844 3.86415 3.95988 3.99191 Alpha virt. eigenvalues -- 4.13481 4.24094 4.52581 8.44637 72.95700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.167118 0.347195 -0.009974 -0.034955 -0.029567 0.344120 2 C 0.347195 5.072554 0.535841 -0.062445 -0.019989 -0.045430 3 C -0.009974 0.535841 4.421271 0.437309 -0.015197 -0.029106 4 C -0.034955 -0.062445 0.437309 5.078662 0.455984 -0.020950 5 C -0.029567 -0.019989 -0.015197 0.455984 4.820976 0.559961 6 C 0.344120 -0.045430 -0.029106 -0.020950 0.559961 4.949100 7 H -0.039670 0.003458 0.000277 0.004202 -0.026235 0.365526 8 H 0.004491 -0.000098 0.003072 -0.031544 0.369781 -0.035259 9 H 0.000154 0.005038 -0.037504 0.352135 -0.029126 0.004497 10 O 0.002917 -0.062366 0.329545 -0.056882 0.004006 -0.000074 11 H -0.000214 0.006559 -0.023491 -0.004563 0.000368 0.000017 12 H -0.037503 0.352212 -0.021205 0.005792 -0.000174 0.003628 13 H 0.357370 -0.032183 0.002006 -0.000145 0.002656 -0.031443 14 Br 0.226493 -0.039241 0.001840 -0.002636 0.001979 -0.031178 7 8 9 10 11 12 1 C -0.039670 0.004491 0.000154 0.002917 -0.000214 -0.037503 2 C 0.003458 -0.000098 0.005038 -0.062366 0.006559 0.352212 3 C 0.000277 0.003072 -0.037504 0.329545 -0.023491 -0.021205 4 C 0.004202 -0.031544 0.352135 -0.056882 -0.004563 0.005792 5 C -0.026235 0.369781 -0.029126 0.004006 0.000368 -0.000174 6 C 0.365526 -0.035259 0.004497 -0.000074 0.000017 0.003628 7 H 0.450769 -0.003787 -0.000107 0.000001 0.000000 -0.000063 8 H -0.003787 0.467273 -0.004580 -0.000028 -0.000009 0.000007 9 H -0.000107 -0.004580 0.478599 -0.003580 0.004538 -0.000108 10 O 0.000001 -0.000028 -0.003580 8.131820 0.247400 -0.001093 11 H 0.000000 -0.000009 0.004538 0.247400 0.321632 -0.000157 12 H -0.000063 0.000007 -0.000108 -0.001093 -0.000157 0.447807 13 H -0.002607 -0.000108 0.000006 -0.000030 0.000003 -0.003032 14 Br -0.000539 -0.000184 -0.000012 -0.000042 0.000006 -0.000568 13 14 1 C 0.357370 0.226493 2 C -0.032183 -0.039241 3 C 0.002006 0.001840 4 C -0.000145 -0.002636 5 C 0.002656 0.001979 6 C -0.031443 -0.031178 7 H -0.002607 -0.000539 8 H -0.000108 -0.000184 9 H 0.000006 -0.000012 10 O -0.000030 -0.000042 11 H 0.000003 0.000006 12 H -0.003032 -0.000568 13 H 0.447855 -0.029147 14 Br -0.029147 34.780040 Mulliken charges: 1 1 C -0.297974 2 C -0.061104 3 C 0.405317 4 C -0.119964 5 C -0.095423 6 C -0.033409 7 H 0.248776 8 H 0.230974 9 H 0.230049 10 O -0.591593 11 H 0.447910 12 H 0.254456 13 H 0.288799 14 Br 0.093188 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009176 2 C 0.193352 3 C 0.405317 4 C 0.110084 5 C 0.135551 6 C 0.215367 10 O -0.143683 14 Br 0.093188 Electronic spatial extent (au): = 1441.3314 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1905 Y= 2.8928 Z= 0.6223 Tot= 5.9747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9174 YY= -46.0592 ZZ= -51.4782 XY= 2.2854 XZ= -6.4199 YZ= -0.5856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9008 YY= -3.2409 ZZ= -8.6599 XY= 2.2854 XZ= -6.4199 YZ= -0.5856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.4164 YYY= 9.1693 ZZZ= -2.8838 XYY= -9.9596 XXY= -6.9676 XXZ= -29.7922 XZZ= -14.2498 YZZ= -5.9341 YYZ= -3.2185 XYZ= -3.2534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0963 YYYY= -370.6272 ZZZZ= -123.9886 XXXY= -18.2547 XXXZ= -57.6843 YYYX= 20.4812 YYYZ= -7.8561 ZZZX= 0.8172 ZZZY= 3.4973 XXYY= -225.5193 XXZZ= -177.8107 YYZZ= -90.0596 XXYZ= 12.3275 YYXZ= -11.2332 ZZXY= -1.4520 N-N= 5.500885469179D+02 E-N=-7.931722807923D+03 KE= 2.860252373722D+03 B after Tr= -0.058244 0.035530 -0.004877 Rot= 0.999916 -0.004426 -0.005801 0.010744 Ang= -1.49 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 O,3,B9,2,A8,1,D7,0 H,10,B10,3,A9,2,D8,0 H,2,B11,1,A10,6,D9,0 H,1,B12,2,A11,3,D10,0 Br,1,B13,2,A12,3,D11,0 Variables: B1=1.4671542 B2=1.38266191 B3=1.41927299 B4=1.40977261 B5=1.4725956 B6=1.08514886 B7=1.08477059 B8=1.08920476 B9=1.34057131 B10=0.97206827 B11=1.08552443 B12=1.09492991 B13=2.03232918 A1=121.0157337 A2=118.28060537 A3=123.13110307 A4=117.68915681 A5=117.99190212 A6=120.95286215 A7=118.57192917 A8=117.97234041 A9=112.76343493 A10=118.90977621 A11=113.0784995 A12=104.6468459 D1=0.34973419 D2=-0.10503495 D3=-0.44166637 D4=179.71782466 D5=179.3335941 D6=-179.49174635 D7=-179.46968451 D8=-179.79733425 D9=179.97202658 D10=-135.7450085 D11=113.06798873 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) m eta bromination of phenol arenium\\1,1\C,0.0109629369,0.0152435817,-0. 0281023704\C,-0.0056145747,0.0269797409,1.4389112279\C,1.1711832294,0. 0215251899,2.1647701268\C,2.399617504,0.0118708601,1.4540016406\C,2.47 52826829,0.0054333947,0.0462757609\C,1.3225655887,0.0075474334,-0.6975 62632\H,1.3405568478,-0.0058614002,-1.7824794781\H,3.448398916,-0.0110 351536,-0.4327866648\H,3.329473852,-0.0009419837,2.0210730841\O,1.0848 13639,0.0219455596,3.5025561869\H,1.9550725189,0.0210809445,3.93564447 46\H,-0.9617295472,0.0332610738,1.9528839859\H,-0.6988995501,0.7214955 151,-0.4710187961\Br,-0.7707729467,-1.7905385294,-0.5364348047\\Versio n=EM64L-G09RevD.01\State=1-A\HF=-2878.8600348\RMSD=3.966e-09\RMSF=1.23 2e-05\Dipole=1.8528273,1.335378,0.5560887\Quadrupole=4.7654749,-6.8817 209,2.116246,3.3904207,6.1594527,1.3874686\PG=C01 [X(C6H6Br1O1)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 25 minutes 37.3 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 09:03:00 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-13362/200965/Gau-6407.chk" ---------------------------------------------- C6H6OBr(+1) meta bromination of phenol arenium ---------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0206704697,0.028325583,-0.0170402275 C,0,0.0040929581,0.0400617422,1.4499733708 C,0,1.1808907622,0.0346071912,2.1758322697 C,0,2.4093250369,0.0249528613,1.4650637835 C,0,2.4849902158,0.018515396,0.0573379038 C,0,1.3322731215,0.0206294347,-0.686500489 H,0,1.3502643806,0.0072206011,-1.7714173351 H,0,3.4581064488,0.0020468477,-0.4217245218 H,0,3.3391813848,0.0121400175,2.0321352271 O,0,1.0945211719,0.0350275609,3.5136183299 H,0,1.9647800517,0.0341629458,3.9467066175 H,0,-0.9520220144,0.0463430751,1.9639461288 H,0,-0.6891920172,0.7345775164,-0.4599566531 Br,0,-0.7610654139,-1.7774565281,-0.5253726618 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4726 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0323 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3827 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4193 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3406 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4098 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3719 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0848 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,11) 0.9721 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6892 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 113.0785 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 104.6468 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 113.3853 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 102.9585 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 102.8597 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0157 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 118.9098 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 120.0732 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.2806 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 117.9723 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7468 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.1311 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.5719 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.2942 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7563 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.2881 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.9529 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.1258 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.9919 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.8797 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 112.7634 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.4417 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 179.972 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -135.745 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) 44.6687 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 113.068 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) -66.5183 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2888 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 179.7178 calculate D2E/DX2 analytically ! ! D9 D(13,1,6,5) 135.4615 calculate D2E/DX2 analytically ! ! D10 D(13,1,6,7) -45.1095 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,5) -114.1536 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,7) 65.2755 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.3497 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) -179.4697 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) 179.9313 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,10) 0.1118 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.105 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -179.4917 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) 179.7032 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) 0.3165 calculate D2E/DX2 analytically ! ! D21 D(2,3,10,11) -179.7973 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,11) 0.3939 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0434 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,8) -179.444 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) 179.3449 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,8) -0.0557 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.0569 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) -179.4631 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,1) 179.3336 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,7) -0.0727 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 0.020670 0.028326 -0.017040 2 6 0 0.004093 0.040062 1.449973 3 6 0 1.180891 0.034607 2.175832 4 6 0 2.409325 0.024953 1.465064 5 6 0 2.484990 0.018515 0.057338 6 6 0 1.332273 0.020629 -0.686500 7 1 0 1.350264 0.007221 -1.771417 8 1 0 3.458106 0.002047 -0.421725 9 1 0 3.339181 0.012140 2.032135 10 8 0 1.094521 0.035028 3.513618 11 1 0 1.964780 0.034163 3.946707 12 1 0 -0.952022 0.046343 1.963946 13 1 0 -0.689192 0.734578 -0.459957 14 35 0 -0.761065 -1.777457 -0.525373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467154 0.000000 3 C 2.480895 1.382662 0.000000 4 C 2.811106 2.405327 1.419273 0.000000 5 C 2.465461 2.845127 2.487761 1.409773 0.000000 6 C 1.472596 2.515743 2.866367 2.406094 1.371881 7 H 2.201387 3.491506 3.950977 3.405398 2.152226 8 H 3.461275 3.928728 3.454573 2.158805 1.084771 9 H 3.900243 3.385632 2.163186 1.089205 2.151629 10 O 3.690359 2.334029 1.340571 2.434212 3.725527 11 H 4.414848 3.174587 1.936615 2.521162 3.924035 12 H 2.206980 1.085524 2.143444 3.398234 3.930519 13 H 1.094930 2.147284 3.306743 3.716191 3.294810 14 Br 2.032329 2.791206 3.788308 4.154743 3.755256 6 7 8 9 10 6 C 0.000000 7 H 1.085149 0.000000 8 H 2.142340 2.502937 0.000000 9 H 3.379162 4.292182 2.456761 0.000000 10 O 4.206867 5.291293 4.590702 2.689575 0.000000 11 H 4.676201 5.751113 4.616735 2.356915 0.972068 12 H 3.499076 4.388051 5.014242 4.291881 2.567090 13 H 2.155775 2.531474 4.211668 4.791683 4.411383 14 Br 2.764261 3.032394 4.580261 5.153205 4.800182 11 12 13 14 11 H 0.000000 12 H 3.526928 0.000000 13 H 5.191611 2.533387 0.000000 14 Br 5.541813 3.091831 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 -0.262614 0.250913 0.905981 2 6 0 0.740086 -0.796414 0.681839 3 6 0 1.925849 -0.519074 0.027010 4 6 0 2.153566 0.809292 -0.417878 5 6 0 1.228486 1.855559 -0.225493 6 6 0 0.043053 1.606452 0.418518 7 1 0 -0.697160 2.383847 0.577548 8 1 0 1.462747 2.846501 -0.599502 9 1 0 3.082405 1.031208 -0.941689 10 8 0 2.794041 -1.524311 -0.154297 11 1 0 3.601088 -1.245122 -0.618673 12 1 0 0.535378 -1.802793 1.033492 13 1 0 -0.679007 0.236814 1.918547 14 35 0 -1.846524 -0.299895 -0.242149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6977496 0.8798733 0.7236751 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 550.0885469179 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= 6.16D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Initial guess from the checkpoint file: "/scratch/webmo-13362/200965/Gau-6407.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) = -2878.86003482 A.U. after 1 cycles NFock= 1 Conv=0.22D-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 0.19701572D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95398964D-01 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= 1.93D+02 1.01D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.80D-15 2.22D-09 XBig12= 2.50D+01 8.92D-01. 42 vectors produced by pass 2 Test12= 9.80D-15 2.22D-09 XBig12= 4.22D-01 1.01D-01. 42 vectors produced by pass 3 Test12= 9.80D-15 2.22D-09 XBig12= 2.06D-03 8.87D-03. 42 vectors produced by pass 4 Test12= 9.80D-15 2.22D-09 XBig12= 4.41D-06 2.38D-04. 35 vectors produced by pass 5 Test12= 9.80D-15 2.22D-09 XBig12= 3.88D-09 7.25D-06. 5 vectors produced by pass 6 Test12= 9.80D-15 2.22D-09 XBig12= 3.22D-12 1.97D-07. 2 vectors produced by pass 7 Test12= 9.80D-15 2.22D-09 XBig12= 2.64D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 252 with 45 vectors. Isotropic polarizability for W= 0.000000 82.22 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 -- -483.09406 -62.05548 -56.57732 -56.57195 -56.57191 Alpha occ. eigenvalues -- -19.36746 -10.46794 -10.45357 -10.44306 -10.43285 Alpha occ. eigenvalues -- -10.42708 -10.40868 -8.76607 -6.72287 -6.70546 Alpha occ. eigenvalues -- -6.70541 -2.83774 -2.83301 -2.83295 -2.81911 Alpha occ. eigenvalues -- -2.81911 -1.25646 -1.07890 -0.99424 -0.96580 Alpha occ. eigenvalues -- -0.91369 -0.83894 -0.81749 -0.75557 -0.71364 Alpha occ. eigenvalues -- -0.68444 -0.66343 -0.64207 -0.61727 -0.59003 Alpha occ. eigenvalues -- -0.58899 -0.57049 -0.54354 -0.51294 -0.46889 Alpha occ. eigenvalues -- -0.45492 -0.42688 Alpha virt. eigenvalues -- -0.33148 -0.20113 -0.18935 -0.09927 -0.09553 Alpha virt. eigenvalues -- -0.07026 -0.03686 -0.02760 -0.01482 0.00307 Alpha virt. eigenvalues -- 0.02216 0.04855 0.09146 0.10075 0.12459 Alpha virt. eigenvalues -- 0.15180 0.22968 0.24761 0.26907 0.28137 Alpha virt. eigenvalues -- 0.29049 0.29977 0.30939 0.32260 0.33590 Alpha virt. eigenvalues -- 0.34625 0.36086 0.38550 0.39709 0.40008 Alpha virt. eigenvalues -- 0.40818 0.40979 0.42031 0.44279 0.44577 Alpha virt. eigenvalues -- 0.53178 0.55521 0.58393 0.60281 0.64193 Alpha virt. eigenvalues -- 0.64512 0.66222 0.67856 0.70002 0.72281 Alpha virt. eigenvalues -- 0.73449 0.75145 0.77973 0.78814 0.84676 Alpha virt. eigenvalues -- 0.88473 0.89729 0.92963 0.97998 1.04457 Alpha virt. eigenvalues -- 1.04897 1.07305 1.16229 1.18078 1.22791 Alpha virt. eigenvalues -- 1.25855 1.26441 1.28554 1.39224 1.44955 Alpha virt. eigenvalues -- 1.53588 1.54511 1.55971 1.60796 1.66428 Alpha virt. eigenvalues -- 1.67913 1.71106 1.72691 1.75626 1.77732 Alpha virt. eigenvalues -- 1.80924 1.86294 1.89828 1.94155 1.99991 Alpha virt. eigenvalues -- 2.02358 2.07434 2.09900 2.18466 2.26761 Alpha virt. eigenvalues -- 2.30823 2.33404 2.38671 2.42110 2.45058 Alpha virt. eigenvalues -- 2.47043 2.51112 2.58188 2.72638 2.87658 Alpha virt. eigenvalues -- 3.09726 3.76844 3.86415 3.95988 3.99191 Alpha virt. eigenvalues -- 4.13481 4.24094 4.52581 8.44637 72.95700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.167118 0.347195 -0.009974 -0.034955 -0.029567 0.344120 2 C 0.347195 5.072554 0.535841 -0.062445 -0.019989 -0.045430 3 C -0.009974 0.535841 4.421271 0.437309 -0.015197 -0.029106 4 C -0.034955 -0.062445 0.437309 5.078661 0.455984 -0.020949 5 C -0.029567 -0.019989 -0.015197 0.455984 4.820976 0.559961 6 C 0.344120 -0.045430 -0.029106 -0.020949 0.559961 4.949099 7 H -0.039670 0.003458 0.000277 0.004202 -0.026235 0.365526 8 H 0.004491 -0.000098 0.003072 -0.031544 0.369781 -0.035259 9 H 0.000154 0.005038 -0.037504 0.352135 -0.029126 0.004497 10 O 0.002917 -0.062366 0.329545 -0.056882 0.004006 -0.000074 11 H -0.000214 0.006559 -0.023491 -0.004563 0.000368 0.000017 12 H -0.037503 0.352212 -0.021205 0.005792 -0.000174 0.003628 13 H 0.357370 -0.032183 0.002006 -0.000145 0.002656 -0.031443 14 Br 0.226493 -0.039241 0.001840 -0.002636 0.001979 -0.031178 7 8 9 10 11 12 1 C -0.039670 0.004491 0.000154 0.002917 -0.000214 -0.037503 2 C 0.003458 -0.000098 0.005038 -0.062366 0.006559 0.352212 3 C 0.000277 0.003072 -0.037504 0.329545 -0.023491 -0.021205 4 C 0.004202 -0.031544 0.352135 -0.056882 -0.004563 0.005792 5 C -0.026235 0.369781 -0.029126 0.004006 0.000368 -0.000174 6 C 0.365526 -0.035259 0.004497 -0.000074 0.000017 0.003628 7 H 0.450769 -0.003787 -0.000107 0.000001 0.000000 -0.000063 8 H -0.003787 0.467273 -0.004580 -0.000028 -0.000009 0.000007 9 H -0.000107 -0.004580 0.478599 -0.003580 0.004538 -0.000108 10 O 0.000001 -0.000028 -0.003580 8.131820 0.247400 -0.001093 11 H 0.000000 -0.000009 0.004538 0.247400 0.321632 -0.000157 12 H -0.000063 0.000007 -0.000108 -0.001093 -0.000157 0.447807 13 H -0.002607 -0.000108 0.000006 -0.000030 0.000003 -0.003032 14 Br -0.000539 -0.000184 -0.000012 -0.000042 0.000006 -0.000568 13 14 1 C 0.357370 0.226493 2 C -0.032183 -0.039241 3 C 0.002006 0.001840 4 C -0.000145 -0.002636 5 C 0.002656 0.001979 6 C -0.031443 -0.031178 7 H -0.002607 -0.000539 8 H -0.000108 -0.000184 9 H 0.000006 -0.000012 10 O -0.000030 -0.000042 11 H 0.000003 0.000006 12 H -0.003032 -0.000568 13 H 0.447855 -0.029147 14 Br -0.029147 34.780040 Mulliken charges: 1 1 C -0.297975 2 C -0.061105 3 C 0.405317 4 C -0.119964 5 C -0.095423 6 C -0.033409 7 H 0.248776 8 H 0.230974 9 H 0.230049 10 O -0.591593 11 H 0.447910 12 H 0.254457 13 H 0.288799 14 Br 0.093188 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009176 2 C 0.193352 3 C 0.405317 4 C 0.110085 5 C 0.135551 6 C 0.215367 10 O -0.143683 14 Br 0.093188 APT charges: 1 1 C -0.063406 2 C 0.092444 3 C 0.357301 4 C 0.317281 5 C -0.188283 6 C 0.152195 7 H 0.106160 8 H 0.104983 9 H 0.089341 10 O -0.642663 11 H 0.354600 12 H 0.116758 13 H 0.151115 14 Br 0.052176 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087709 2 C 0.209202 3 C 0.357301 4 C 0.406622 5 C -0.083300 6 C 0.258355 10 O -0.288064 14 Br 0.052176 Electronic spatial extent (au): = 1441.3314 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1905 Y= 2.8928 Z= 0.6223 Tot= 5.9747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9174 YY= -46.0592 ZZ= -51.4782 XY= 2.2854 XZ= -6.4199 YZ= -0.5856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9009 YY= -3.2409 ZZ= -8.6599 XY= 2.2854 XZ= -6.4199 YZ= -0.5856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.4164 YYY= 9.1693 ZZZ= -2.8838 XYY= -9.9596 XXY= -6.9676 XXZ= -29.7922 XZZ= -14.2498 YZZ= -5.9341 YYZ= -3.2185 XYZ= -3.2534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0963 YYYY= -370.6272 ZZZZ= -123.9886 XXXY= -18.2547 XXXZ= -57.6843 YYYX= 20.4812 YYYZ= -7.8561 ZZZX= 0.8172 ZZZY= 3.4973 XXYY= -225.5193 XXZZ= -177.8107 YYZZ= -90.0596 XXYZ= 12.3275 YYXZ= -11.2332 ZZXY= -1.4520 N-N= 5.500885469179D+02 E-N=-7.931722805476D+03 KE= 2.860252372625D+03 Exact polarizability: 111.805 2.799 85.354 -9.803 -5.368 49.490 Approx polarizability: 199.813 12.129 165.329 -18.968 -14.474 86.870 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 --- -17.1286 -10.2129 -7.1670 -0.0141 -0.0112 -0.0093 Low frequencies --- 69.7365 104.5653 234.9920 Diagonal vibrational polarizability: 57.4882527 12.0099062 26.9645179 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 -- 69.7333 104.5586 234.9909 Red. masses -- 7.1352 6.0249 3.6743 Frc consts -- 0.0204 0.0388 0.1195 IR Inten -- 7.5817 1.9931 1.5153 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.24 0.04 -0.21 0.08 0.01 -0.06 0.03 2 6 0.04 -0.05 -0.24 0.10 -0.15 0.02 0.09 -0.02 0.17 3 6 0.16 0.01 0.00 0.07 -0.04 0.03 0.03 -0.01 0.07 4 6 0.21 0.05 0.13 -0.13 -0.05 -0.15 0.08 0.04 0.22 5 6 0.17 0.02 0.05 -0.19 -0.13 -0.13 -0.06 -0.05 -0.07 6 6 0.07 -0.03 -0.15 -0.07 -0.19 0.08 -0.13 -0.12 -0.20 7 1 0.05 -0.05 -0.19 -0.09 -0.23 0.19 -0.27 -0.20 -0.45 8 1 0.21 0.05 0.15 -0.34 -0.14 -0.24 -0.12 -0.06 -0.14 9 1 0.30 0.10 0.30 -0.21 -0.02 -0.29 0.20 0.12 0.46 10 8 0.22 0.05 0.10 0.24 0.09 0.15 -0.02 -0.01 -0.18 11 1 0.28 0.09 0.23 0.19 0.18 0.10 -0.02 0.06 -0.14 12 1 -0.01 -0.08 -0.36 0.19 -0.16 0.02 0.18 0.01 0.31 13 1 0.16 -0.04 -0.18 0.03 -0.29 0.07 -0.02 0.05 0.02 14 35 -0.16 0.00 0.05 -0.02 0.11 -0.02 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 295.6772 352.9975 408.6535 Red. masses -- 5.1415 1.1214 3.9646 Frc consts -- 0.2648 0.0823 0.3901 IR Inten -- 3.0990 130.4194 10.6133 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.06 0.01 0.01 0.02 0.07 -0.05 0.08 2 6 0.19 0.09 0.32 0.00 0.00 0.01 0.15 0.10 -0.07 3 6 0.08 0.01 0.06 -0.01 -0.01 -0.03 0.15 0.13 -0.04 4 6 0.01 -0.04 -0.14 0.01 0.00 0.02 0.14 0.16 -0.02 5 6 0.14 0.02 0.09 0.01 0.00 0.00 -0.11 0.00 -0.08 6 6 0.13 0.03 0.10 0.01 0.00 0.00 -0.01 -0.04 0.10 7 1 0.16 0.06 0.09 0.01 0.00 0.00 0.00 -0.05 0.20 8 1 0.16 0.03 0.12 0.02 0.00 0.02 -0.28 0.02 -0.15 9 1 -0.12 -0.12 -0.40 0.04 0.02 0.08 0.14 0.31 0.05 10 8 0.05 0.01 -0.10 0.04 0.02 0.06 -0.17 -0.18 0.09 11 1 0.07 0.08 -0.03 -0.42 -0.20 -0.87 -0.04 -0.57 0.09 12 1 0.31 0.14 0.55 0.01 0.00 0.02 0.28 0.04 -0.18 13 1 -0.13 0.07 -0.02 -0.01 0.01 0.01 0.06 -0.21 0.07 14 35 -0.11 -0.03 -0.06 -0.01 0.00 0.00 -0.03 -0.01 -0.02 7 8 9 A A A Frequencies -- 430.1418 499.1419 511.6965 Red. masses -- 3.2737 3.2138 5.6519 Frc consts -- 0.3569 0.4718 0.8719 IR Inten -- 3.4996 9.9850 4.0835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.14 -0.05 0.02 -0.14 0.01 0.19 0.03 2 6 0.09 0.02 0.04 0.03 0.02 -0.03 0.07 0.14 -0.03 3 6 -0.02 0.00 -0.13 0.20 0.02 0.29 0.08 -0.21 -0.22 4 6 -0.06 0.03 -0.13 -0.08 -0.03 -0.01 -0.07 -0.07 0.10 5 6 0.04 0.07 0.23 -0.05 0.02 0.06 -0.16 -0.05 0.05 6 6 -0.12 -0.08 -0.14 -0.08 0.07 -0.01 -0.18 0.22 0.07 7 1 -0.28 -0.19 -0.35 -0.12 0.04 -0.04 -0.13 0.27 0.08 8 1 0.10 0.15 0.47 -0.06 -0.04 -0.10 0.03 -0.09 0.06 9 1 -0.14 0.06 -0.25 -0.33 -0.08 -0.49 0.02 0.22 0.38 10 8 -0.04 -0.06 0.09 0.02 -0.10 -0.08 0.23 -0.19 -0.02 11 1 -0.01 -0.22 0.05 -0.09 -0.17 -0.33 0.30 -0.11 0.13 12 1 0.28 0.07 0.30 -0.27 -0.06 -0.43 0.00 0.28 0.34 13 1 0.03 -0.01 -0.10 0.00 0.00 -0.11 0.03 0.01 0.03 14 35 0.03 0.02 0.02 0.01 0.01 0.01 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 604.0752 644.2044 801.2543 Red. masses -- 5.3481 3.3155 1.3861 Frc consts -- 1.1498 0.8107 0.5243 IR Inten -- 7.0982 2.3280 29.0784 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.06 -0.22 0.25 0.08 0.28 -0.06 -0.03 -0.04 2 6 0.08 -0.22 0.09 -0.03 -0.08 -0.08 -0.01 -0.01 0.00 3 6 -0.07 -0.08 0.02 0.00 -0.02 0.01 -0.02 -0.01 -0.05 4 6 -0.21 0.07 0.12 -0.06 0.02 0.01 0.03 0.02 0.06 5 6 -0.06 0.30 -0.14 0.05 0.11 0.09 0.03 0.04 0.02 6 6 0.09 0.11 0.03 -0.04 0.01 -0.11 0.06 0.05 0.10 7 1 -0.01 -0.06 0.44 -0.30 -0.17 -0.48 -0.24 -0.10 -0.54 8 1 0.08 0.29 -0.09 -0.04 0.04 -0.15 -0.26 -0.12 -0.60 9 1 -0.08 0.01 0.32 -0.21 -0.08 -0.30 -0.11 -0.07 -0.24 10 8 -0.04 -0.07 0.03 0.01 -0.02 0.02 0.01 -0.01 0.00 11 1 -0.03 -0.11 0.02 0.03 -0.02 0.05 0.01 -0.01 0.00 12 1 0.05 -0.16 0.27 -0.17 -0.12 -0.27 0.09 0.01 0.13 13 1 0.17 0.00 -0.25 0.26 0.11 0.28 -0.14 -0.18 -0.07 14 35 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 817.4596 895.2797 953.2112 Red. masses -- 5.1482 1.6498 2.7269 Frc consts -- 2.0269 0.7791 1.4598 IR Inten -- 14.3064 15.9584 23.6730 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.05 -0.18 -0.03 -0.01 0.04 -0.07 -0.07 0.07 2 6 0.09 0.09 -0.09 -0.09 -0.03 -0.14 0.10 -0.18 0.02 3 6 -0.01 0.05 0.01 0.05 0.03 0.12 0.03 0.04 0.00 4 6 -0.04 -0.16 0.08 -0.03 -0.02 -0.07 0.03 -0.05 -0.06 5 6 -0.04 -0.27 0.10 0.01 0.03 -0.01 0.04 -0.03 -0.03 6 6 -0.06 0.05 0.07 0.02 0.01 0.02 -0.11 0.26 -0.01 7 1 -0.18 -0.03 -0.11 -0.04 -0.02 -0.13 -0.07 0.36 -0.22 8 1 0.06 -0.41 -0.18 0.04 0.05 0.07 0.43 -0.08 0.07 9 1 -0.10 -0.12 0.01 0.13 0.04 0.24 0.15 -0.02 0.18 10 8 -0.16 0.18 0.03 0.00 -0.02 -0.02 -0.05 0.05 0.01 11 1 -0.16 0.11 0.02 -0.02 0.00 -0.05 0.01 -0.10 0.03 12 1 0.14 0.21 0.24 0.36 0.20 0.77 0.34 -0.34 -0.25 13 1 0.33 -0.26 -0.18 0.21 -0.11 0.13 -0.16 -0.29 0.03 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 989.4472 996.9506 1024.7866 Red. masses -- 1.9462 1.8210 1.3600 Frc consts -- 1.1226 1.0664 0.8415 IR Inten -- 4.3203 1.4329 1.2797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.04 0.01 0.03 -0.03 0.02 0.00 0.01 2 6 0.09 0.08 -0.06 -0.06 -0.14 0.01 -0.02 0.01 -0.03 3 6 0.00 0.01 -0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 4 6 -0.10 -0.05 0.15 0.16 0.07 0.02 0.05 0.02 0.10 5 6 0.04 0.03 -0.01 -0.01 -0.03 0.05 -0.05 -0.02 -0.12 6 6 0.03 -0.01 -0.07 -0.10 0.04 -0.04 0.02 0.01 0.03 7 1 0.26 0.14 0.28 0.16 0.19 0.48 -0.11 -0.06 -0.22 8 1 0.17 -0.08 -0.23 -0.21 -0.07 -0.18 0.31 0.18 0.61 9 1 -0.29 -0.22 -0.23 -0.13 0.00 -0.53 -0.24 -0.16 -0.50 10 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.05 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 12 1 0.38 0.03 -0.05 0.06 -0.03 0.41 0.04 0.05 0.12 13 1 0.48 0.06 0.30 0.16 0.22 0.04 -0.15 -0.16 -0.06 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 -- 1047.5893 1082.0860 1167.6405 Red. masses -- 1.2710 1.7632 1.2717 Frc consts -- 0.8218 1.2164 1.0215 IR Inten -- 24.7283 4.8023 10.1170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.05 0.01 -0.10 -0.01 0.02 -0.05 0.00 2 6 0.01 -0.05 0.05 -0.02 0.10 0.04 -0.02 0.01 0.03 3 6 0.00 0.00 -0.01 -0.05 -0.05 0.02 -0.02 -0.01 0.01 4 6 0.02 0.02 -0.02 0.11 -0.04 -0.05 -0.05 0.09 0.00 5 6 -0.04 -0.04 -0.02 0.03 0.10 -0.03 0.02 -0.06 0.01 6 6 0.04 0.02 0.08 -0.10 0.04 0.02 0.04 0.02 -0.05 7 1 -0.12 -0.05 -0.33 -0.24 -0.12 0.20 0.37 0.36 -0.21 8 1 -0.01 0.03 0.20 0.04 0.10 -0.05 0.03 -0.07 0.02 9 1 0.03 0.11 0.04 0.21 -0.30 0.00 -0.17 0.47 -0.05 10 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 11 1 0.01 -0.03 0.01 -0.09 0.25 -0.02 -0.04 0.11 -0.01 12 1 -0.09 -0.09 -0.11 -0.31 0.14 -0.04 -0.32 0.09 0.09 13 1 0.72 0.40 0.30 0.45 -0.49 0.17 0.17 -0.49 0.06 14 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1202.8162 1213.2731 1325.6816 Red. masses -- 1.2044 1.1335 2.7130 Frc consts -- 1.0267 0.9831 2.8092 IR Inten -- 220.6336 5.1610 58.8189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.03 0.01 0.07 0.02 -0.05 2 6 -0.02 -0.02 0.03 -0.04 0.01 0.02 -0.14 0.04 0.08 3 6 0.06 0.02 -0.04 0.02 0.02 -0.02 -0.16 0.21 0.03 4 6 -0.01 -0.03 0.01 -0.02 0.03 0.00 -0.04 0.06 0.00 5 6 -0.02 0.02 0.01 0.05 -0.02 -0.02 0.00 -0.08 0.02 6 6 0.01 -0.01 -0.01 -0.02 0.00 0.02 0.00 0.01 -0.01 7 1 0.11 0.09 -0.05 -0.31 -0.31 0.21 -0.01 0.00 0.02 8 1 -0.15 0.07 0.05 0.62 -0.23 -0.23 0.13 -0.14 -0.02 9 1 0.07 -0.31 0.05 -0.11 0.34 -0.03 0.09 -0.39 0.05 10 8 0.00 0.08 -0.02 0.01 0.01 -0.01 0.13 -0.10 -0.04 11 1 0.29 -0.72 0.03 0.09 -0.22 0.01 0.23 -0.36 -0.03 12 1 -0.40 0.10 0.16 -0.23 0.07 0.10 0.52 -0.21 -0.24 13 1 0.05 -0.18 0.03 -0.02 0.12 0.01 0.18 -0.26 -0.01 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1361.7077 1401.7099 1462.4529 Red. masses -- 1.3996 2.4054 2.4559 Frc consts -- 1.5290 2.7845 3.0947 IR Inten -- 72.0403 40.7997 55.2676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 -0.01 -0.09 0.23 -0.01 -0.02 -0.08 0.03 2 6 -0.03 -0.01 0.04 0.12 -0.13 -0.01 -0.02 -0.04 0.02 3 6 0.01 -0.07 0.01 0.03 0.09 -0.04 0.08 0.20 -0.09 4 6 0.02 -0.05 0.00 -0.04 0.08 0.00 -0.04 -0.09 0.04 5 6 0.02 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.07 0.02 6 6 0.05 0.00 -0.04 -0.02 -0.11 0.02 0.12 0.15 -0.10 7 1 -0.22 -0.31 0.22 -0.03 -0.15 0.07 -0.34 -0.37 0.28 8 1 -0.22 0.10 0.09 0.30 -0.13 -0.11 -0.45 0.09 0.20 9 1 -0.13 0.45 -0.05 0.11 -0.44 0.05 -0.08 0.00 0.04 10 8 -0.01 0.04 0.00 -0.01 -0.05 0.02 0.01 -0.06 0.01 11 1 0.07 -0.18 0.01 -0.16 0.37 -0.01 -0.13 0.34 -0.02 12 1 0.35 -0.17 -0.16 -0.29 0.00 0.14 -0.34 0.06 0.14 13 1 0.14 -0.50 0.05 0.11 -0.49 0.06 -0.05 0.03 0.03 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 -- 1489.0626 1605.6191 1657.5172 Red. masses -- 3.4905 3.6322 5.3252 Frc consts -- 4.5600 5.5170 8.6198 IR Inten -- 110.2686 148.3440 50.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.02 -0.05 0.03 0.06 -0.01 -0.04 2 6 0.15 0.01 -0.09 -0.04 0.05 0.01 -0.28 0.02 0.14 3 6 -0.14 -0.07 0.09 0.07 -0.22 0.02 0.35 -0.05 -0.16 4 6 -0.10 0.17 0.01 -0.03 0.26 -0.05 -0.13 0.10 0.04 5 6 0.27 -0.16 -0.09 -0.15 -0.10 0.10 0.22 -0.04 -0.10 6 6 -0.08 0.07 0.04 0.18 0.11 -0.12 -0.15 -0.05 0.09 7 1 -0.31 -0.15 0.17 -0.17 -0.31 0.17 0.05 0.20 -0.08 8 1 -0.61 0.18 0.25 0.19 -0.27 -0.02 -0.23 0.14 0.07 9 1 -0.03 -0.11 0.04 0.25 -0.63 0.03 -0.02 -0.31 0.09 10 8 0.02 0.00 -0.01 -0.04 0.04 0.01 -0.06 0.02 0.03 11 1 0.11 -0.25 0.01 -0.04 0.03 0.01 -0.17 0.34 0.00 12 1 -0.16 0.15 0.07 0.16 -0.03 -0.08 0.38 -0.24 -0.13 13 1 -0.06 0.12 0.01 -0.02 -0.07 0.02 0.10 0.00 -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 -- 3109.9603 3193.9361 3234.6572 Red. masses -- 1.0840 1.0914 1.0904 Frc consts -- 6.1774 6.5599 6.7220 IR Inten -- 26.2737 1.3772 3.7675 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.07 -0.02 0.04 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.01 0.00 -0.01 0.01 0.00 0.39 -0.42 -0.08 8 1 0.00 0.00 0.00 -0.03 -0.10 0.04 0.17 0.74 -0.28 9 1 0.00 0.00 0.00 0.84 0.20 -0.48 0.08 0.02 -0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 13 1 -0.40 -0.02 0.91 0.00 0.00 0.01 0.01 0.00 -0.01 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 -- 3239.9297 3246.6955 3735.9168 Red. masses -- 1.0927 1.0979 1.0671 Frc consts -- 6.7580 6.8187 8.7747 IR Inten -- 14.5779 7.3690 150.2332 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 0.02 0.08 -0.03 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.05 -0.05 -0.01 0.00 0.00 0.00 7 1 0.05 -0.05 -0.01 -0.55 0.58 0.12 0.00 0.00 0.00 8 1 -0.02 -0.07 0.03 0.13 0.52 -0.20 0.00 0.00 0.00 9 1 -0.01 0.00 0.01 0.04 0.01 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.28 -0.48 12 1 -0.19 -0.92 0.32 -0.02 -0.10 0.03 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 -0.01 0.00 0.02 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 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Molecular mass: 172.96020 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 668.980253 2051.137531 2493.855476 X 0.999727 -0.010997 -0.020615 Y 0.010605 0.999762 -0.019054 Z 0.020820 0.018830 0.999606 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12947 0.04223 0.03473 Rotational constants (GHZ): 2.69775 0.87987 0.72368 Zero-point vibrational energy 277608.5 (Joules/Mol) 66.35002 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.33 150.44 338.10 425.41 507.88 (Kelvin) 587.96 618.88 718.15 736.22 869.13 926.87 1152.82 1176.14 1288.11 1371.46 1423.59 1434.39 1474.44 1507.25 1556.88 1679.97 1730.58 1745.63 1907.36 1959.19 2016.75 2104.14 2142.43 2310.12 2384.79 4474.53 4595.36 4653.94 4661.53 4671.26 5375.14 Zero-point correction= 0.105735 (Hartree/Particle) Thermal correction to Energy= 0.113209 Thermal correction to Enthalpy= 0.114153 Thermal correction to Gibbs Free Energy= 0.072275 Sum of electronic and zero-point Energies= -2878.754299 Sum of electronic and thermal Energies= -2878.746826 Sum of electronic and thermal Enthalpies= -2878.745882 Sum of electronic and thermal Free Energies= -2878.787759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.039 27.408 88.138 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.351 Rotational 0.889 2.981 29.616 Vibrational 69.262 21.446 17.171 Vibration 1 0.598 1.969 4.161 Vibration 2 0.605 1.946 3.368 Vibration 3 0.655 1.787 1.840 Vibration 4 0.690 1.682 1.441 Vibration 5 0.729 1.569 1.153 Vibration 6 0.773 1.451 0.931 Vibration 7 0.791 1.405 0.858 Vibration 8 0.855 1.252 0.660 Vibration 9 0.867 1.224 0.630 Vibration 10 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.569783D-33 -33.244291 -76.547808 Total V=0 0.245782D+16 15.390551 35.438053 Vib (Bot) 0.962385D-47 -47.016651 -108.259841 Vib (Bot) 1 0.295770D+01 0.470955 1.084413 Vib (Bot) 2 0.196103D+01 0.292485 0.673472 Vib (Bot) 3 0.836307D+00 -0.077634 -0.178760 Vib (Bot) 4 0.644747D+00 -0.190611 -0.438898 Vib (Bot) 5 0.521646D+00 -0.282624 -0.650767 Vib (Bot) 6 0.433375D+00 -0.363136 -0.836152 Vib (Bot) 7 0.405028D+00 -0.392515 -0.903799 Vib (Bot) 8 0.329522D+00 -0.482116 -1.110112 Vib (Bot) 9 0.317843D+00 -0.497787 -1.146196 Vib (Bot) 10 0.246151D+00 -0.608799 -1.401811 Vib (V=0) 0.415136D+02 1.618190 3.726021 Vib (V=0) 1 0.349967D+01 0.544027 1.252668 Vib (V=0) 2 0.252377D+01 0.402050 0.925754 Vib (V=0) 3 0.147438D+01 0.168608 0.388235 Vib (V=0) 4 0.131590D+01 0.119224 0.274523 Vib (V=0) 5 0.122257D+01 0.087275 0.200959 Vib (V=0) 6 0.116168D+01 0.065085 0.149863 Vib (V=0) 7 0.114347D+01 0.058223 0.134063 Vib (V=0) 8 0.109882D+01 0.040926 0.094236 Vib (V=0) 9 0.109247D+01 0.038411 0.088444 Vib (V=0) 10 0.105731D+01 0.024201 0.055724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.894076D+08 7.951374 18.308716 Rotational 0.662195D+06 5.820986 13.403316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025253 -0.000015608 -0.000042268 2 6 0.000004877 0.000000721 0.000016187 3 6 0.000021121 -0.000001166 0.000015952 4 6 -0.000003394 -0.000011287 0.000008273 5 6 -0.000011101 -0.000000856 -0.000013573 6 6 0.000017667 0.000018626 0.000010077 7 1 -0.000003477 0.000003537 -0.000000405 8 1 -0.000000554 -0.000005100 -0.000001166 9 1 -0.000003661 -0.000005844 -0.000005617 10 8 0.000001723 -0.000006946 -0.000002917 11 1 -0.000001969 -0.000010649 -0.000008423 12 1 -0.000001259 0.000002824 -0.000001018 13 1 0.000011261 0.000022165 0.000011192 14 35 -0.000005983 0.000009584 0.000013706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042268 RMS 0.000012326 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018873 RMS 0.000006140 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 --- 0.00418 0.00575 0.00835 0.01324 0.01784 Eigenvalues --- 0.02089 0.02320 0.02696 0.02899 0.03152 Eigenvalues --- 0.04257 0.06355 0.09401 0.11211 0.11492 Eigenvalues --- 0.12233 0.12849 0.14328 0.16916 0.17747 Eigenvalues --- 0.19072 0.20842 0.21755 0.30595 0.31373 Eigenvalues --- 0.34650 0.36019 0.36874 0.36952 0.37029 Eigenvalues --- 0.37990 0.41080 0.42829 0.50160 0.50409 Eigenvalues --- 0.54984 Angle between quadratic step and forces= 51.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023701 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77252 0.00001 0.00000 0.00011 0.00011 2.77263 R2 2.78280 0.00001 0.00000 0.00003 0.00003 2.78284 R3 2.06912 0.00000 0.00000 0.00002 0.00002 2.06913 R4 3.84055 0.00000 0.00000 -0.00023 -0.00023 3.84032 R5 2.61285 0.00000 0.00000 0.00004 0.00004 2.61289 R6 2.05134 0.00000 0.00000 0.00000 0.00000 2.05135 R7 2.68204 -0.00001 0.00000 -0.00007 -0.00007 2.68196 R8 2.53331 -0.00001 0.00000 -0.00002 -0.00002 2.53330 R9 2.66408 0.00001 0.00000 0.00007 0.00007 2.66415 R10 2.05830 -0.00001 0.00000 -0.00002 -0.00002 2.05828 R11 2.59248 -0.00001 0.00000 -0.00007 -0.00007 2.59241 R12 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R13 2.05063 0.00000 0.00000 0.00000 0.00000 2.05064 R14 1.83694 -0.00001 0.00000 -0.00001 -0.00001 1.83693 A1 2.05406 -0.00001 0.00000 -0.00008 -0.00008 2.05398 A2 1.97359 0.00000 0.00000 -0.00013 -0.00013 1.97347 A3 1.82643 -0.00002 0.00000 -0.00028 -0.00028 1.82615 A4 1.97895 0.00000 0.00000 -0.00013 -0.00013 1.97881 A5 1.79696 0.00002 0.00000 0.00043 0.00043 1.79740 A6 1.79524 0.00001 0.00000 0.00031 0.00031 1.79555 A7 2.11212 0.00000 0.00000 0.00007 0.00007 2.11219 A8 2.07537 -0.00001 0.00000 -0.00009 -0.00009 2.07528 A9 2.09567 0.00000 0.00000 0.00002 0.00002 2.09569 A10 2.06439 0.00000 0.00000 -0.00005 -0.00005 2.06434 A11 2.05901 0.00000 0.00000 -0.00003 -0.00003 2.05897 A12 2.15979 0.00001 0.00000 0.00008 0.00008 2.15987 A13 2.14904 0.00000 0.00000 0.00001 0.00001 2.14905 A14 2.06947 0.00000 0.00000 0.00002 0.00002 2.06949 A15 2.06462 0.00000 0.00000 -0.00002 -0.00002 2.06460 A16 2.09014 0.00000 0.00000 0.00004 0.00004 2.09018 A17 2.08197 0.00000 0.00000 -0.00005 -0.00005 2.08192 A18 2.11103 0.00000 0.00000 0.00001 0.00001 2.11103 A19 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A20 2.05935 0.00000 0.00000 -0.00001 -0.00001 2.05933 A21 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A22 1.96809 -0.00001 0.00000 -0.00004 -0.00004 1.96805 D1 -0.00771 0.00000 0.00000 -0.00007 -0.00006 -0.00777 D2 3.14110 0.00000 0.00000 0.00001 0.00001 3.14112 D3 -2.36920 0.00000 0.00000 0.00039 0.00039 -2.36881 D4 0.77962 0.00001 0.00000 0.00047 0.00047 0.78008 D5 1.97341 0.00000 0.00000 0.00024 0.00024 1.97365 D6 -1.16096 0.00000 0.00000 0.00032 0.00032 -1.16065 D7 0.00504 0.00000 0.00000 -0.00009 -0.00009 0.00495 D8 3.13667 0.00000 0.00000 -0.00009 -0.00009 3.13658 D9 2.36425 -0.00001 0.00000 -0.00054 -0.00054 2.36371 D10 -0.78731 -0.00001 0.00000 -0.00054 -0.00054 -0.78785 D11 -1.99236 0.00002 0.00000 0.00000 0.00000 -1.99236 D12 1.13927 0.00001 0.00000 0.00000 0.00000 1.13927 D13 0.00610 0.00000 0.00000 0.00016 0.00016 0.00627 D14 -3.13234 0.00000 0.00000 0.00014 0.00014 -3.13219 D15 3.14039 0.00000 0.00000 0.00008 0.00008 3.14048 D16 0.00195 0.00000 0.00000 0.00006 0.00006 0.00202 D17 -0.00183 0.00000 0.00000 -0.00012 -0.00012 -0.00195 D18 -3.13272 0.00000 0.00000 -0.00018 -0.00018 -3.13290 D19 3.13641 0.00000 0.00000 -0.00010 -0.00010 3.13631 D20 0.00552 0.00000 0.00000 -0.00016 -0.00016 0.00537 D21 -3.13806 0.00000 0.00000 -0.00014 -0.00014 -3.13820 D22 0.00688 0.00000 0.00000 -0.00016 -0.00016 0.00671 D23 -0.00076 0.00000 0.00000 -0.00004 -0.00004 -0.00079 D24 -3.13189 0.00000 0.00000 0.00001 0.00001 -3.13187 D25 3.13016 0.00000 0.00000 0.00002 0.00002 3.13018 D26 -0.00097 0.00000 0.00000 0.00007 0.00007 -0.00090 D27 -0.00099 0.00000 0.00000 0.00014 0.00014 -0.00085 D28 -3.13222 0.00000 0.00000 0.00014 0.00014 -3.13208 D29 3.12996 0.00000 0.00000 0.00009 0.00009 3.13005 D30 -0.00127 0.00000 0.00000 0.00009 0.00009 -0.00118 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.135284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4726 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0323 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3827 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4193 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3406 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4098 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0892 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3719 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0848 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,11) 0.9721 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6892 -DE/DX = 0.0 ! ! A2 A(2,1,13) 113.0785 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.6468 -DE/DX = 0.0 ! ! A4 A(6,1,13) 113.3853 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.9585 -DE/DX = 0.0 ! ! A6 A(13,1,14) 102.8597 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0157 -DE/DX = 0.0 ! ! A8 A(1,2,12) 118.9098 -DE/DX = 0.0 ! ! A9 A(3,2,12) 120.0732 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2806 -DE/DX = 0.0 ! ! A11 A(2,3,10) 117.9723 -DE/DX = 0.0 ! ! A12 A(4,3,10) 123.7468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.1311 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.5719 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.2942 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7563 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.2881 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.9529 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.1258 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.9919 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.8797 -DE/DX = 0.0 ! ! A22 A(3,10,11) 112.7634 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.4417 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 179.972 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -135.745 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 44.6687 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 113.068 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -66.5183 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2888 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.7178 -DE/DX = 0.0 ! ! D9 D(13,1,6,5) 135.4615 -DE/DX = 0.0 ! ! D10 D(13,1,6,7) -45.1095 -DE/DX = 0.0 ! ! D11 D(14,1,6,5) -114.1536 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) 65.2755 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.3497 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -179.4697 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 179.9313 -DE/DX = 0.0 ! ! D16 D(12,2,3,10) 0.1118 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.105 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.4917 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 179.7032 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.3165 -DE/DX = 0.0 ! ! D21 D(2,3,10,11) -179.7973 -DE/DX = 0.0 ! ! D22 D(4,3,10,11) 0.3939 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0434 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) -179.444 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 179.3449 -DE/DX = 0.0 ! ! D26 D(9,4,5,8) -0.0557 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.0569 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -179.4631 -DE/DX = 0.0 ! ! D29 D(8,5,6,1) 179.3336 -DE/DX = 0.0 ! ! D30 D(8,5,6,7) -0.0727 -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) meta bromination of phenol arenium\\1,1\C,0.020 6704697,0.028325583,-0.0170402275\C,0.0040929581,0.0400617422,1.449973 3708\C,1.1808907622,0.0346071912,2.1758322697\C,2.4093250369,0.0249528 613,1.4650637835\C,2.4849902158,0.018515396,0.0573379038\C,1.332273121 5,0.0206294347,-0.686500489\H,1.3502643806,0.0072206011,-1.7714173351\ H,3.4581064488,0.0020468477,-0.4217245218\H,3.3391813848,0.0121400175, 2.0321352271\O,1.0945211719,0.0350275609,3.5136183299\H,1.9647800517,0 .0341629458,3.9467066175\H,-0.9520220144,0.0463430751,1.9639461288\H,- 0.6891920172,0.7345775164,-0.4599566531\Br,-0.7610654139,-1.7774565281 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 7 minutes 49.8 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 09:03:45 2018.