Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286400/Gau-27726.inp" -scrdir="/scratch/webmo-13362/286400/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27727. 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 16-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --- HBr --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H Br 1 B1 Variables: B1 1.43816 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.438161 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.398212 2 35 0 0.000000 0.000000 0.039949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 245.5432909 245.5432909 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 2 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 87 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 12.8783928230 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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. NBasis= 32 RedAO= T EigKep= 1.53D-03 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 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. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1145103. 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) = -2572.30128444 A.U. after 12 cycles NFock= 12 Conv=0.61D-09 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.91629 -61.87993 -56.40087 -56.39726 -56.39726 Alpha occ. eigenvalues -- -8.59341 -6.54820 -6.53436 -6.53436 -2.66407 Alpha occ. eigenvalues -- -2.65974 -2.65974 -2.64880 -2.64880 -0.78578 Alpha occ. eigenvalues -- -0.44418 -0.30115 -0.30115 Alpha virt. eigenvalues -- -0.00655 0.25271 0.40439 0.43483 0.43483 Alpha virt. eigenvalues -- 0.46912 0.46912 0.49414 0.49414 0.60520 Alpha virt. eigenvalues -- 0.94894 1.55285 8.55801 72.03426 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.91629 -61.87993 -56.40087 -56.39726 -56.39726 1 1 H 1S -0.00038 -0.00329 -0.00186 0.00000 0.00000 2 2S 0.00095 0.00841 0.00527 0.00000 0.00000 3 2 Br 1S 0.99473 -0.42181 -0.00034 0.00000 0.00000 4 2S 0.03170 1.16460 0.00173 0.00000 0.00000 5 3S -0.04142 -0.27096 -0.00210 0.00000 0.00000 6 4S -0.04153 -0.39397 -0.00156 0.00000 0.00000 7 5S -0.02393 -0.20982 0.00153 0.00000 0.00000 8 6S -0.01743 -0.15296 -0.01038 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.97714 10 7PY 0.00000 0.00000 0.00000 0.97714 0.00000 11 7PZ -0.00001 -0.00106 0.97707 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.06110 13 8PY 0.00000 0.00000 0.00000 0.06110 0.00000 14 8PZ 0.00004 0.00021 0.06134 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01769 16 9PY 0.00000 0.00000 0.00000 -0.01769 0.00000 17 9PZ -0.00015 -0.00124 -0.01852 0.00000 0.00000 18 10PX 0.00000 0.00000 0.00000 0.00000 0.00728 19 10PY 0.00000 0.00000 0.00000 0.00728 0.00000 20 10PZ 0.00052 0.00457 0.01025 0.00000 0.00000 21 11XX 0.03946 0.35208 0.00208 0.00000 0.00000 22 11YY 0.03946 0.35208 0.00208 0.00000 0.00000 23 11ZZ 0.03947 0.35226 0.00209 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 11YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 27 12XX 0.00984 0.08618 0.00287 0.00000 0.00000 28 12YY 0.00984 0.08618 0.00287 0.00000 0.00000 29 12ZZ 0.00973 0.08518 0.00213 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00001 32 12YZ 0.00000 0.00000 0.00000 0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -8.59341 -6.54820 -6.53436 -6.53436 -2.66407 1 1 H 1S 0.00477 0.00120 0.00000 0.00000 0.00386 2 2S -0.01276 -0.00391 0.00000 0.00000 -0.00604 3 2 Br 1S 0.16796 0.00109 0.00000 0.00000 -0.00058 4 2S -0.93880 -0.00654 0.00000 0.00000 0.00360 5 3S 0.86091 0.00719 0.00000 0.00000 -0.00410 6 4S 1.24520 0.00775 0.00000 0.00000 -0.00585 7 5S 0.30491 -0.00021 0.00000 0.00000 0.00027 8 6S 0.22550 0.00854 0.00000 0.00000 0.00978 9 7PX 0.00000 0.00000 0.00000 -0.43174 0.00000 10 7PY 0.00000 0.00000 -0.43174 0.00000 0.00000 11 7PZ 0.00279 -0.43157 0.00000 0.00000 -0.00149 12 8PX 0.00000 0.00000 0.00000 1.05966 0.00000 13 8PY 0.00000 0.00000 1.05966 0.00000 0.00000 14 8PZ -0.00690 1.05901 0.00000 0.00000 0.00395 15 9PX 0.00000 0.00000 0.00000 0.02620 0.00000 16 9PY 0.00000 0.00000 0.02620 0.00000 0.00000 17 9PZ 0.00137 0.02804 0.00000 0.00000 -0.00134 18 10PX 0.00000 0.00000 0.00000 -0.00602 0.00000 19 10PY 0.00000 0.00000 -0.00602 0.00000 0.00000 20 10PZ -0.00685 -0.00861 0.00000 0.00000 -0.00362 21 11XX -0.43610 -0.00203 0.00000 0.00000 -0.49583 22 11YY -0.43610 -0.00203 0.00000 0.00000 -0.49583 23 11ZZ -0.43360 -0.00637 0.00000 0.00000 0.99689 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 -0.00256 0.00000 26 11YZ 0.00000 0.00000 -0.00256 0.00000 0.00000 27 12XX -0.12546 -0.00251 0.00000 0.00000 -0.01356 28 12YY -0.12546 -0.00251 0.00000 0.00000 -0.01356 29 12ZZ -0.12369 -0.00219 0.00000 0.00000 0.02167 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 32 12YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -2.65974 -2.65974 -2.64880 -2.64880 -0.78578 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 -0.13469 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04315 3 2 Br 1S 0.00000 0.00000 0.00000 0.00000 0.05113 4 2S 0.00000 0.00000 0.00000 0.00000 -0.33113 5 3S 0.00000 0.00000 0.00000 0.00000 0.38254 6 4S 0.00000 0.00000 0.00000 0.00000 0.68409 7 5S 0.00000 0.00000 0.00000 0.00000 -0.57614 8 6S 0.00000 0.00000 0.00000 0.00000 -0.33891 9 7PX 0.00000 -0.00121 0.00000 0.00000 0.00000 10 7PY -0.00121 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01599 12 8PX 0.00000 0.00319 0.00000 0.00000 0.00000 13 8PY 0.00319 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04875 15 9PX 0.00000 -0.00106 0.00000 0.00000 0.00000 16 9PY -0.00106 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.08656 18 10PX 0.00000 0.00013 0.00000 0.00000 0.00000 19 10PY 0.00013 0.00000 0.00000 0.00000 0.00000 20 10PZ 0.00000 0.00000 0.00000 0.00000 0.03312 21 11XX 0.00000 0.00000 0.00000 0.86234 -0.18191 22 11YY 0.00000 0.00000 0.00000 -0.86234 -0.18191 23 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.15394 24 11XY 0.00000 0.00000 0.99575 0.00000 0.00000 25 11XZ 0.00000 0.99556 0.00000 0.00000 0.00000 26 11YZ 0.99556 0.00000 0.00000 0.00000 0.00000 27 12XX 0.00000 0.00000 0.00000 0.01802 -0.04230 28 12YY 0.00000 0.00000 0.00000 -0.01802 -0.04230 29 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.09904 30 12XY 0.00000 0.00000 0.02081 0.00000 0.00000 31 12XZ 0.00000 0.02167 0.00000 0.00000 0.00000 32 12YZ 0.02167 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 O O O V V Eigenvalues -- -0.44418 -0.30115 -0.30115 -0.00655 0.25271 1 1 H 1S -0.28600 0.00000 0.00000 0.25850 -0.16459 2 2S -0.22919 0.00000 0.00000 1.23423 -0.30716 3 2 Br 1S -0.01648 0.00000 0.00000 0.01487 0.02220 4 2S 0.10725 0.00000 0.00000 -0.10065 -0.18867 5 3S -0.12446 0.00000 0.00000 0.12443 0.30770 6 4S -0.22897 0.00000 0.00000 0.21053 0.28240 7 5S 0.15865 0.00000 0.00000 -0.17879 -2.46072 8 6S 0.29736 0.00000 0.00000 -0.51798 4.79141 9 7PX 0.00000 0.10965 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.10965 0.00000 0.00000 11 7PZ 0.08834 0.00000 0.00000 0.06802 -0.01170 12 8PX 0.00000 -0.33783 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 -0.33783 0.00000 0.00000 14 8PZ -0.27112 0.00000 0.00000 -0.21126 0.03606 15 9PX 0.00000 0.60962 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.60962 0.00000 0.00000 17 9PZ 0.48537 0.00000 0.00000 0.39486 -0.04361 18 10PX 0.00000 0.53462 0.00000 0.00000 0.00000 19 10PY 0.00000 0.00000 0.53462 0.00000 0.00000 20 10PZ 0.28609 0.00000 0.00000 0.85022 -0.28449 21 11XX 0.04052 0.00000 0.00000 -0.02952 -0.18675 22 11YY 0.04052 0.00000 0.00000 -0.02952 -0.18675 23 11ZZ 0.08697 0.00000 0.00000 -0.11087 -0.07768 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00655 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00655 0.00000 0.00000 27 12XX 0.02381 0.00000 0.00000 -0.07520 -0.93177 28 12YY 0.02381 0.00000 0.00000 -0.07520 -0.93177 29 12ZZ -0.06949 0.00000 0.00000 0.05543 -1.34282 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 -0.02661 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 -0.02661 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.40439 0.43483 0.43483 0.46912 0.46912 1 1 H 1S 0.34485 0.00000 0.00000 0.00000 0.00000 2 2S -0.94541 0.00000 0.00000 0.00000 0.00000 3 2 Br 1S 0.00989 0.00000 0.00000 0.00000 0.00000 4 2S -0.07777 0.00000 0.00000 0.00000 0.00000 5 3S 0.11684 0.00000 0.00000 0.00000 0.00000 6 4S 0.13613 0.00000 0.00000 0.00000 0.00000 7 5S -0.96504 0.00000 0.00000 0.00000 0.00000 8 6S 2.00623 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00974 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00974 0.00000 0.00000 11 7PZ -0.07424 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 -0.03098 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 -0.03098 0.00000 0.00000 14 8PZ 0.23893 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.08900 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.08900 0.00000 0.00000 17 9PZ -0.80062 0.00000 0.00000 0.00000 0.00000 18 10PX 0.00000 -0.05471 0.00000 0.00000 0.00000 19 10PY 0.00000 0.00000 -0.05471 0.00000 0.00000 20 10PZ 0.45647 0.00000 0.00000 0.00000 0.00000 21 11XX 0.00435 0.00000 0.00000 -0.18928 0.00000 22 11YY 0.00435 0.00000 0.00000 0.18928 0.00000 23 11ZZ -0.17663 0.00000 0.00000 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 -0.21856 25 11XZ 0.00000 -0.21895 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 -0.21895 0.00000 0.00000 27 12XX -0.64566 0.00000 0.00000 0.88269 0.00000 28 12YY -0.64566 0.00000 0.00000 -0.88269 0.00000 29 12ZZ 0.24210 0.00000 0.00000 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 1.01924 31 12XZ 0.00000 1.01734 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 1.01734 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.49414 0.49414 0.60520 0.94894 1.55285 1 1 H 1S 0.00000 0.00000 0.35760 1.24098 0.40278 2 2S 0.00000 0.00000 -1.94572 -0.44370 -0.61734 3 2 Br 1S 0.00000 0.00000 0.01041 0.01034 -0.06364 4 2S 0.00000 0.00000 -0.07195 -0.05174 0.31253 5 3S 0.00000 0.00000 0.09259 0.02777 -0.12977 6 4S 0.00000 0.00000 0.15237 0.18354 -1.29338 7 5S 0.00000 0.00000 -1.33519 0.26112 -0.30785 8 6S 0.00000 0.00000 2.93612 -1.10999 5.87747 9 7PX 0.00000 0.12506 0.00000 0.00000 0.00000 10 7PY 0.12506 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.10009 0.01403 0.01163 12 8PX 0.00000 -0.40238 0.00000 0.00000 0.00000 13 8PY -0.40238 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.32331 -0.04331 -0.03790 15 9PX 0.00000 1.32907 0.00000 0.00000 0.00000 16 9PY 1.32907 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 1.13065 -0.00531 0.12164 18 10PX 0.00000 -1.25012 0.00000 0.00000 0.00000 19 10PY -1.25012 0.00000 0.00000 0.00000 0.00000 20 10PZ 0.00000 0.00000 -1.94067 0.38661 -0.28267 21 11XX 0.00000 0.00000 0.00940 -0.08343 0.02889 22 11YY 0.00000 0.00000 0.00940 -0.08343 0.02889 23 11ZZ 0.00000 0.00000 -0.14306 0.14657 0.03308 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.01250 0.00000 0.00000 0.00000 26 11YZ 0.01250 0.00000 0.00000 0.00000 0.00000 27 12XX 0.00000 0.00000 -0.69703 0.79099 -2.36053 28 12YY 0.00000 0.00000 -0.69703 0.79099 -2.36053 29 12ZZ 0.00000 0.00000 0.21081 -0.52377 -2.39333 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 -0.05590 0.00000 0.00000 0.00000 32 12YZ -0.05590 0.00000 0.00000 0.00000 0.00000 31 32 V V Eigenvalues -- 8.55801 72.03426 1 1 H 1S 0.08230 0.09668 2 2S -0.18271 -0.25037 3 2 Br 1S 0.11308 -0.92932 4 2S -1.83225 -3.25330 5 3S 5.57319 9.94915 6 4S -1.93939 19.59979 7 5S 2.39822 8.25063 8 6S 3.01705 4.97082 9 7PX 0.00000 0.00000 10 7PY 0.00000 0.00000 11 7PZ 0.00249 0.00271 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 14 8PZ -0.00821 -0.00940 15 9PX 0.00000 0.00000 16 9PY 0.00000 0.00000 17 9PZ 0.03059 0.03892 18 10PX 0.00000 0.00000 19 10PY 0.00000 0.00000 20 10PZ -0.09716 -0.13768 21 11XX -2.00368 -14.94419 22 11YY -2.00368 -14.94419 23 11ZZ -2.00522 -14.94771 24 11XY 0.00000 0.00000 25 11XZ 0.00000 0.00000 26 11YZ 0.00000 0.00000 27 12XX -1.56429 -2.93995 28 12YY -1.56429 -2.93995 29 12ZZ -1.54840 -2.90916 30 12XY 0.00000 0.00000 31 12XZ 0.00000 0.00000 32 12YZ 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.19998 2 2S 0.14247 0.10941 3 2 Br 1S -0.00072 -0.00635 2.39700 4 2S 0.01121 0.02306 -1.27220 4.71970 5 3S -0.02183 -0.00260 0.47862 -2.53037 1.95642 6 4S -0.03882 0.00742 0.74555 -3.76057 2.94151 7 5S 0.06875 -0.03435 0.16768 -0.64714 0.16040 8 6S -0.07549 -0.11572 0.12567 -0.49264 0.13939 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.05949 -0.02827 -0.00108 0.00965 -0.01466 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.17050 0.12098 0.00378 -0.02603 0.03312 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ -0.30081 -0.23041 -0.00585 0.04087 -0.05106 18 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 10PZ -0.17275 -0.13353 -0.01118 0.06308 -0.06032 21 11XX 0.01548 0.02028 -0.38439 1.76703 -1.09020 22 11YY 0.01548 0.02028 -0.38439 1.76703 -1.09020 23 11ZZ -0.00709 -0.02148 -0.38410 1.76497 -1.08845 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX -0.00412 -0.00238 -0.10038 0.47000 -0.30177 28 12YY -0.00412 -0.00238 -0.10038 0.47000 -0.30177 29 12ZZ 0.06483 0.04478 -0.10192 0.48212 -0.31863 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4S 4.45593 7 5S 0.06575 0.98935 8 6S 0.08376 0.68738 0.55621 9 7PX 0.00000 0.00000 0.00000 2.30647 10 7PY 0.00000 0.00000 0.00000 0.00000 2.30647 11 7PZ -0.02049 0.01492 0.01560 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -0.86968 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.86968 14 8PZ 0.05627 -0.03440 -0.11447 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.07650 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.07650 17 9PZ -0.09893 0.05556 0.23182 0.00000 0.00000 18 10PX 0.00000 0.00000 0.00000 0.13666 0.00000 19 10PY 0.00000 0.00000 0.00000 0.00000 0.13666 20 10PZ -0.10651 0.04653 0.14276 0.00000 0.00000 21 11XX -1.62844 -0.19338 -0.16814 0.00000 0.00000 22 11YY -1.62844 -0.19338 -0.16814 0.00000 0.00000 23 11ZZ -1.62290 -0.20860 -0.12929 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00114 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00114 27 12XX -0.44984 -0.05685 -0.04083 0.00000 0.00000 28 12YY -0.44984 -0.05685 -0.04083 0.00000 0.00000 29 12ZZ -0.47993 -0.01955 -0.05603 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 -0.00584 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00584 11 12 13 14 15 11 7PZ 2.29798 12 8PX 0.00000 2.48152 13 8PY 0.00000 0.00000 2.48152 14 8PZ -0.84373 0.00000 0.00000 2.40242 15 9PX 0.00000 -0.35854 0.00000 0.00000 0.74528 16 9PY 0.00000 0.00000 -0.35854 0.00000 0.00000 17 9PZ 0.02814 0.00000 0.00000 -0.21454 0.00000 18 10PX 0.00000 -0.37308 0.00000 0.00000 0.65126 19 10PY 0.00000 0.00000 -0.37308 0.00000 0.00000 20 10PZ 0.07904 0.00000 0.00000 -0.17528 0.00000 21 11XX 0.00545 0.00000 0.00000 -0.00602 0.00000 22 11YY 0.00545 0.00000 0.00000 -0.00602 0.00000 23 11ZZ 0.01388 0.00000 0.00000 -0.03136 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 -0.00351 0.00000 0.00000 0.00575 26 11YZ 0.00000 0.00000 -0.00351 0.00000 0.00000 27 12XX 0.00978 0.00000 0.00000 -0.01209 0.00000 28 12YY 0.00978 0.00000 0.00000 -0.01209 0.00000 29 12ZZ -0.01033 0.00000 0.00000 0.04487 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.01806 0.00000 0.00000 -0.03249 32 12YZ 0.00000 0.00000 0.01806 0.00000 0.00000 16 17 18 19 20 16 9PY 0.74528 17 9PZ 0.00000 0.48843 18 10PX 0.00000 0.00000 0.57181 19 10PY 0.65126 0.00000 0.00000 0.57181 20 10PZ 0.00000 0.28257 0.00000 0.00000 0.16641 21 11XX 0.00000 0.00690 0.00000 0.00000 0.02404 22 11YY 0.00000 0.00690 0.00000 0.00000 0.02404 23 11ZZ 0.00000 0.05259 0.00000 0.00000 0.04169 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00729 0.00000 0.00000 26 11YZ 0.00575 0.00000 0.00000 0.00729 0.00000 27 12XX 0.00000 0.01502 0.00000 0.00000 0.01354 28 12YY 0.00000 0.01502 0.00000 0.00000 0.01354 29 12ZZ 0.00000 -0.08541 0.00000 0.00000 -0.04391 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 -0.02845 0.00000 0.00000 32 12YZ -0.03249 0.00000 0.00000 -0.02845 0.00000 21 22 23 24 25 21 11XX 2.67984 22 11YY -0.29469 2.67984 23 11ZZ -0.29612 -0.29612 2.67748 24 11XY 0.00000 0.00000 0.00000 1.98302 25 11XZ 0.00000 0.00000 0.00000 0.00000 1.98236 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX 0.23276 0.17060 0.16047 0.00000 0.00000 28 12YY 0.17060 0.23276 0.16047 0.00000 0.00000 29 12ZZ 0.17756 0.17756 0.22969 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.04144 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.04281 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11YZ 1.98236 27 12XX 0.00000 0.05229 28 12YY 0.00000 0.05099 0.05229 29 12ZZ 0.00000 0.05041 0.05041 0.07553 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00087 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.04281 0.00000 0.00000 0.00000 0.00000 31 32 31 12XZ 0.00236 32 12YZ 0.00000 0.00236 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.19998 2 2S 0.09378 0.10941 3 2 Br 1S 0.00000 -0.00002 2.39700 4 2S 0.00002 0.00058 -0.50294 4.71970 5 3S -0.00014 -0.00017 0.07086 -1.83980 1.95642 6 4S -0.00067 0.00091 0.06049 -1.77726 2.59301 7 5S 0.00891 -0.01229 0.00417 -0.10568 0.06471 8 6S -0.01885 -0.06382 0.00152 -0.04000 0.02953 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00004 0.00007 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ -0.00347 -0.00563 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.07759 0.07427 0.00000 0.00000 0.00000 18 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 10PZ 0.07608 0.08292 0.00000 0.00000 0.00000 21 11XX 0.00018 0.00219 -0.00952 0.57430 -0.70213 22 11YY 0.00018 0.00219 -0.00952 0.57430 -0.70213 23 11ZZ -0.00027 -0.00268 -0.00951 0.57364 -0.70101 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX -0.00025 -0.00075 0.00000 0.00146 -0.00808 28 12YY -0.00025 -0.00075 0.00000 0.00146 -0.00808 29 12ZZ 0.03129 0.02502 0.00000 0.00150 -0.00853 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4S 4.45593 7 5S 0.04260 0.98935 8 6S 0.03112 0.58164 0.55621 9 7PX 0.00000 0.00000 0.00000 2.30647 10 7PY 0.00000 0.00000 0.00000 0.00000 2.30647 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -0.31206 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.31206 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00217 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00217 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PX 0.00000 0.00000 0.00000 0.00091 0.00000 19 10PY 0.00000 0.00000 0.00000 0.00000 0.00091 20 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 11XX -1.20209 -0.10377 -0.05527 0.00000 0.00000 22 11YY -1.20209 -0.10377 -0.05527 0.00000 0.00000 23 11ZZ -1.19800 -0.11194 -0.04250 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX -0.04202 -0.02897 -0.02887 0.00000 0.00000 28 12YY -0.04202 -0.02897 -0.02887 0.00000 0.00000 29 12ZZ -0.04483 -0.00996 -0.03962 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 2.29798 12 8PX 0.00000 2.48152 13 8PY 0.00000 0.00000 2.48152 14 8PZ -0.30275 0.00000 0.00000 2.40242 15 9PX 0.00000 -0.13284 0.00000 0.00000 0.74528 16 9PY 0.00000 0.00000 -0.13284 0.00000 0.00000 17 9PZ 0.00080 0.00000 0.00000 -0.07948 0.00000 18 10PX 0.00000 -0.04238 0.00000 0.00000 0.43097 19 10PY 0.00000 0.00000 -0.04238 0.00000 0.00000 20 10PZ 0.00053 0.00000 0.00000 -0.01991 0.00000 21 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 22 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 28 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.74528 17 9PZ 0.00000 0.48843 18 10PX 0.00000 0.00000 0.57181 19 10PY 0.43097 0.00000 0.00000 0.57181 20 10PZ 0.00000 0.18699 0.00000 0.00000 0.16641 21 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 22 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 28 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11XX 2.67984 22 11YY -0.09823 2.67984 23 11ZZ -0.09871 -0.09871 2.67748 24 11XY 0.00000 0.00000 0.00000 1.98302 25 11XZ 0.00000 0.00000 0.00000 0.00000 1.98236 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX 0.04525 0.01106 0.01040 0.00000 0.00000 28 12YY 0.01106 0.04525 0.01040 0.00000 0.00000 29 12ZZ 0.01151 0.01151 0.04465 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00806 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00832 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11YZ 1.98236 27 12XX 0.00000 0.05229 28 12YY 0.00000 0.01700 0.05229 29 12ZZ 0.00000 0.01680 0.01680 0.07553 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00087 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00832 0.00000 0.00000 0.00000 0.00000 31 32 31 12XZ 0.00236 32 12YZ 0.00000 0.00236 Gross orbital populations: 1 1 1 H 1S 0.46416 2 2S 0.30523 3 2 Br 1S 2.00253 4 2S 2.18129 5 3S 0.74445 6 4S 1.67509 7 5S 1.18604 8 6S 0.82696 9 7PX 1.99749 10 7PY 1.99749 11 7PZ 1.99667 12 8PX 1.99424 13 8PY 1.99424 14 8PZ 1.99118 15 9PX 1.04559 16 9PY 1.04559 17 9PZ 0.74860 18 10PX 0.96132 19 10PY 0.96132 20 10PZ 0.49302 21 11XX 1.05463 22 11YY 1.05463 23 11ZZ 1.05325 24 11XY 1.99108 25 11XZ 1.99069 26 11YZ 1.99069 27 12XX 0.04531 28 12YY 0.04531 29 12ZZ 0.13166 30 12XY 0.00892 31 12XZ 0.01068 32 12YZ 0.01068 Condensed to atoms (all electrons): 1 2 1 H 0.496961 0.272421 2 Br 0.272421 34.958198 Mulliken charges: 1 1 H 0.230619 2 Br -0.230619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Br 0.000000 Electronic spatial extent (au): = 47.8160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0152 Tot= 1.0152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6547 YY= -19.6547 ZZ= -15.3463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4361 YY= -1.4361 ZZ= 2.8723 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4931 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3114 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3676 YYYY= -22.3676 ZZZZ= -20.2857 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4559 XXZZ= -8.0056 YYZZ= -8.0056 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.287839282295D+01 E-N=-6.160881868108D+03 KE= 2.556733825819D+03 Symmetry A1 KE= 1.845404013978D+03 Symmetry A2 KE= 4.281190654325D+01 Symmetry B1 KE= 3.342589526490D+02 Symmetry B2 KE= 3.342589526490D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.916285 583.609928 2 O -61.879931 119.643899 3 O -56.400870 117.137201 4 O -56.397264 117.150327 5 O -56.397264 117.150327 6 O -8.593409 27.628086 7 O -6.548198 26.132105 8 O -6.534359 26.152405 9 O -6.534359 26.152405 10 O -2.664070 21.382723 11 O -2.659736 21.398724 12 O -2.659736 21.398724 13 O -2.648805 21.405953 14 O -2.648803 21.405951 15 O -0.785785 3.614698 16 O -0.444181 2.147416 17 O -0.301148 2.428020 18 O -0.301148 2.428020 19 V -0.006551 1.734152 20 V 0.252708 1.459509 21 V 0.404392 2.228056 22 V 0.434834 2.105232 23 V 0.434834 2.105232 24 V 0.469119 2.086956 25 V 0.469119 2.086954 26 V 0.494142 3.403374 27 V 0.494142 3.403374 28 V 0.605197 3.091744 29 V 0.948945 2.714935 30 V 1.552855 6.364307 31 V 8.558014 33.145918 32 V 72.034265 332.942082 Total kinetic energy from orbitals= 2.556733825819D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286400/Gau-27727.EIn" output file "/scratch/webmo-13362/286400/Gau-27727.EOu" message file "/scratch/webmo-13362/286400/Gau-27727.EMs" fchk file "/scratch/webmo-13362/286400/Gau-27727.EFC" mat. el file "/scratch/webmo-13362/286400/Gau-27727.EUF" Writing Wrt12E file "/scratch/webmo-13362/286400/Gau-27727.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 528 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: HBr NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 H 1 s Val( 1s) 0.78990 -0.14869 2 H 1 s Ryd( 2s) 0.00028 0.63766 3 Br 2 s Cor( 2s) 2.00000 -51.09732 4 Br 2 s Cor( 1s) 2.00000 -475.79289 5 Br 2 s Cor( 3s) 1.99993 -26.48645 6 Br 2 s Val( 4s) 1.89887 -0.72282 7 Br 2 s Ryd( 5s) 0.00187 0.34814 8 Br 2 s Ryd( 6s) 0.00000 8.24717 9 Br 2 s Ryd( 7s) 0.00000 23.11681 10 Br 2 s Ryd( 8s) 0.00000 50.56603 11 Br 2 px Cor( 3p) 2.00000 -24.76452 12 Br 2 px Cor( 2p) 2.00000 -38.16708 13 Br 2 px Val( 4p) 1.99813 -0.30045 14 Br 2 px Ryd( 5p) 0.00051 0.49376 15 Br 2 py Cor( 3p) 2.00000 -24.76452 16 Br 2 py Cor( 2p) 2.00000 -38.16708 17 Br 2 py Val( 4p) 1.99813 -0.30045 18 Br 2 py Ryd( 5p) 0.00051 0.49376 19 Br 2 pz Cor( 2p) 2.00000 -24.77625 20 Br 2 pz Cor( 3p) 1.99999 -38.17261 21 Br 2 pz Val( 4p) 1.29516 -0.27014 22 Br 2 pz Ryd( 5p) 0.00343 0.60747 23 Br 2 dxy Cor( 3d) 2.00000 -2.64880 24 Br 2 dxy Ryd( 4d) 0.00000 0.46912 25 Br 2 dxz Cor( 3d) 2.00000 -2.65976 26 Br 2 dxz Ryd( 4d) 0.00137 0.43451 27 Br 2 dyz Cor( 3d) 2.00000 -2.65976 28 Br 2 dyz Ryd( 4d) 0.00137 0.43451 29 Br 2 dx2y2 Cor( 3d) 2.00000 -2.64880 30 Br 2 dx2y2 Ryd( 4d) 0.00000 0.46912 31 Br 2 dz2 Cor( 3d) 1.99998 -2.66403 32 Br 2 dz2 Ryd( 4d) 0.01060 0.72500 Population inversion found on atom Br 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- H 1 0.20982 0.00000 0.78990 0.00028 0.79018 Br 2 -0.20982 27.99989 7.19028 0.01965 35.20982 ==================================================================== * Total * 0.00000 27.99989 7.98017 0.01993 36.00000 Natural Population --------------------------------------------------------- Core 27.99989 ( 99.9996% of 28) Valence 7.98017 ( 99.7522% of 8) Natural Minimal Basis 35.98007 ( 99.9446% of 36) Natural Rydberg Basis 0.01993 ( 0.0554% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1s( 0.79) Br 2 [core]4s( 1.90)4p( 5.29)4d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 35.99967 0.00033 14 1 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99989 (100.000% of 28) Valence Lewis 7.99978 ( 99.997% of 8) ================== ============================= Total Lewis 35.99967 ( 99.999% of 36) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 36) Rydberg non-Lewis 0.00032 ( 0.001% of 36) ================== ============================= Total non-Lewis 0.00033 ( 0.001% of 36) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Br 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 2)Br 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99993) CR ( 3)Br 2 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 4)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 5)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 6)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 8)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 14. (1.99998) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 15. (2.00000) LP ( 1)Br 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0000 0.0000 0.0000 0.0000 17. (1.99978) LP ( 3)Br 2 s( 87.37%)p 0.14( 12.62%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9347 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3552 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 18. (2.00000) BD ( 1) H 1-Br 2 ( 39.49%) 0.6284* H 1 s(100.00%) 1.0000 0.0000 ( 60.51%) 0.7779*Br 2 s( 12.68%)p 6.82( 86.45%)d 0.07( 0.87%) 0.0000 0.0000 0.0000 -0.3541 -0.0375 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9283 -0.0523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0933 ---------------- non-Lewis ---------------------------------------------------- 19. (0.00000) BD*( 1) H 1-Br 2 ( 60.51%) 0.7779* H 1 s(100.00%) ( 39.49%) -0.6284*Br 2 s( 12.68%)p 6.82( 86.45%)d 0.07( 0.87%) 20. (0.00028) RY ( 1) H 1 s(100.00%) 0.0000 1.0000 21. (0.00004) RY ( 1)Br 2 s( 56.71%)p 0.75( 42.66%)d 0.01( 0.64%) 22. (0.00000) RY ( 2)Br 2 s( 20.67%)p 0.04( 0.75%)d 3.80( 78.58%) 23. (0.00000) RY ( 3)Br 2 s( 71.68%)p 0.35( 25.27%)d 0.04( 3.05%) 24. (0.00000) RY ( 4)Br 2 s( 99.75%)p 0.00( 0.25%)d 0.00( 0.00%) 25. (0.00000) RY ( 5)Br 2 s( 92.48%)p 0.01( 1.27%)d 0.07( 6.25%) 26. (0.00000) RY ( 6)Br 2 s( 0.00%)p 1.00( 92.77%)d 0.08( 7.23%) 27. (0.00000) RY ( 7)Br 2 s( 0.00%)p 1.00( 92.77%)d 0.08( 7.23%) 28. (0.00000) RY ( 8)Br 2 s( 58.67%)p 0.52( 30.73%)d 0.18( 10.60%) 29. (0.00000) RY ( 9)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (10)Br 2 s( 0.00%)p 1.00( 7.30%)d12.70( 92.70%) 31. (0.00000) RY (11)Br 2 s( 0.00%)p 1.00( 7.30%)d12.70( 92.70%) 32. (0.00000) RY (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 15. LP ( 1)Br 2 -- -- 92.3 180.0 -- -- -- -- 16. LP ( 2)Br 2 -- -- 92.3 90.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. CR ( 3)Br 2 20. RY ( 1) H 1 0.57 27.12 0.111 3. CR ( 3)Br 2 21. RY ( 1)Br 2 0.54 28.08 0.110 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (HBr) ------ Lewis -------------------------------------- 1. CR ( 1)Br 2 2.00000 -51.09732 2. CR ( 2)Br 2 2.00000 -475.79289 3. CR ( 3)Br 2 1.99993 -26.48645 20(v),21(g) 4. CR ( 4)Br 2 2.00000 -24.76452 5. CR ( 5)Br 2 2.00000 -38.16708 6. CR ( 6)Br 2 2.00000 -24.76452 7. CR ( 7)Br 2 2.00000 -38.16708 8. CR ( 8)Br 2 2.00000 -24.77625 9. CR ( 9)Br 2 1.99999 -38.17261 10. CR (10)Br 2 2.00000 -2.64880 11. CR (11)Br 2 2.00000 -2.65976 12. CR (12)Br 2 2.00000 -2.65976 13. CR (13)Br 2 2.00000 -2.64880 14. CR (14)Br 2 1.99998 -2.66403 15. LP ( 1)Br 2 2.00000 -0.30115 16. LP ( 2)Br 2 2.00000 -0.30115 17. LP ( 3)Br 2 1.99978 -0.68523 18. BD ( 1) H 1-Br 2 2.00000 -0.55659 ------ non-Lewis ---------------------------------- 19. BD*( 1) H 1-Br 2 0.00000 0.11715 20. RY ( 1) H 1 0.00028 0.63765 21. RY ( 1)Br 2 0.00004 1.59286 22. RY ( 2)Br 2 0.00000 1.41741 23. RY ( 3)Br 2 0.00000 16.39492 24. RY ( 4)Br 2 0.00000 7.63849 25. RY ( 5)Br 2 0.00000 53.11717 26. RY ( 6)Br 2 0.00000 0.49138 27. RY ( 7)Br 2 0.00000 0.49138 28. RY ( 8)Br 2 0.00000 3.43280 29. RY ( 9)Br 2 0.00000 0.46912 30. RY (10)Br 2 0.00000 0.43760 31. RY (11)Br 2 0.00000 0.43760 32. RY (12)Br 2 0.00000 0.46912 ------------------------------- Total Lewis 35.99967 ( 99.9991%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00032 ( 0.0009%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 609743 words of 99984852 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00033, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00033 0.00006 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. H 0 1 2. Br 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. H t 0.0000 1.0000 c --- 0.7899 i --- 0.2101 2. Br t 1.0000 3.0000 c 0.7899 --- i 0.2101 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. H 1.0000 0.7899 0.2101 2. Br 1.0000 0.7899 0.2101 $NRTSTR STR ! Wgt =100.00% LONE 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 1052229 words (8.03 MB) Maximum scratch memory used by G09NBO was 13484 words (0.10 MB) Read Unf file /scratch/webmo-13362/286400/Gau-27727.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title HBr NAtoms= 2 NBasis= 32 NBsUse= 32 ICharg= 0 Multip= 1 NE= 36 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -2572.30128444 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\Br1H1\ZDANOVSKAIA\16-Aug-2018\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \HBr\\0,1\H\Br,1,1.438161\\Version=EM64L-G09RevD.01\State=1-SG\HF=-257 2.3012844\RMSD=6.107e-10\Dipole=0.,0.,-0.3994237\Quadrupole=-1.067731, -1.067731,2.135462,0.,0.,0.\PG=C*V [C*(H1Br1)]\\@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 16 16:27:13 2018.