Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286402/Gau-27828.inp" -scrdir="/scratch/webmo-13362/286402/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27829. 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; ---- ClBr ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl Br 1 B1 Variables: B1 2.18577 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.185774 --------------------------------------------------------------------- Stoichiometry BrCl Framework group C*V[C*(ClBr)] 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 17 0 0.000000 0.000000 -1.471194 2 35 0 0.000000 0.000000 0.714580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3653820 4.3653820 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+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 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 135 primitive gaussians, 49 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 144.0498601919 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= 49 RedAO= T EigKep= 1.51D-03 NBF= 26 3 10 10 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 10 10 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) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (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=1770909. 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) = -3031.87573993 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.96197-101.58970 -61.92421 -56.44635 -56.44074 Alpha occ. eigenvalues -- -56.44074 -9.50491 -8.63605 -7.27163 -7.25759 Alpha occ. eigenvalues -- -7.25759 -6.59484 -6.57458 -6.57458 -2.70936 Alpha occ. eigenvalues -- -2.70381 -2.70381 -2.68771 -2.68770 -0.88840 Alpha occ. eigenvalues -- -0.74963 -0.44831 -0.38246 -0.38246 -0.29622 Alpha occ. eigenvalues -- -0.29622 Alpha virt. eigenvalues -- -0.14284 0.22518 0.34458 0.38143 0.38143 Alpha virt. eigenvalues -- 0.38541 0.44089 0.44117 0.44576 0.44576 Alpha virt. eigenvalues -- 0.49162 0.50080 0.50080 0.67318 0.84272 Alpha virt. eigenvalues -- 0.84273 0.90348 0.90348 1.17687 1.52552 Alpha virt. eigenvalues -- 4.18291 8.54344 72.50655 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.96197-101.58970 -61.92421 -56.44635 -56.44074 1 1 Cl 1S 0.00000 0.99600 0.00000 -0.00002 0.00000 2 2S -0.00005 0.01516 -0.00041 -0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 5 2PZ 0.00006 0.00005 0.00051 0.00007 0.00000 6 3S 0.00015 -0.02102 0.00122 -0.00054 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00023 9 3PZ -0.00029 -0.00004 -0.00255 0.00017 0.00000 10 4S 0.00107 0.00161 0.00938 0.00448 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00111 13 4PZ 0.00060 0.00004 0.00529 0.00225 0.00000 14 5XX -0.00016 0.00756 -0.00133 0.00017 0.00000 15 5YY -0.00016 0.00756 -0.00133 0.00017 0.00000 16 5ZZ -0.00042 0.00754 -0.00365 -0.00038 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00022 20 2 Br 1S 0.99475 0.00000 -0.42173 -0.00041 0.00000 21 2S 0.03180 0.00000 1.16513 0.00192 0.00000 22 3S -0.04173 0.00000 -0.27266 -0.00218 0.00000 23 4S -0.04191 -0.00003 -0.39544 -0.00167 0.00000 24 5S -0.02398 0.00010 -0.20945 0.00234 0.00000 25 6S -0.01801 -0.00032 -0.15748 -0.01153 0.00000 26 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 7PY 0.00000 0.00000 0.00000 0.00000 0.97714 28 7PZ -0.00002 -0.00001 -0.00121 0.97706 0.00000 29 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 8PY 0.00000 0.00000 0.00000 0.00000 0.06112 31 8PZ 0.00004 0.00002 0.00020 0.06136 0.00000 32 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 9PY 0.00000 0.00000 0.00000 0.00000 -0.01788 34 9PZ -0.00017 -0.00007 -0.00147 -0.01886 0.00000 35 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 10PY 0.00000 0.00000 0.00000 0.00000 0.00772 37 10PZ 0.00064 0.00004 0.00562 0.01088 0.00000 38 11XX 0.03982 0.00001 0.35380 0.00214 0.00000 39 11YY 0.03982 0.00001 0.35380 0.00214 0.00000 40 11ZZ 0.03984 0.00002 0.35405 0.00226 0.00000 41 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 44 12XX 0.01007 0.00005 0.08787 0.00349 0.00000 45 12YY 0.01007 0.00005 0.08787 0.00349 0.00000 46 12ZZ 0.00987 0.00015 0.08613 0.00185 0.00000 47 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00022 6 7 8 9 10 O O O O O Eigenvalues -- -56.44074 -9.50491 -8.63605 -7.27163 -7.25759 1 1 Cl 1S 0.00000 -0.28467 0.00006 0.00178 0.00000 2 2S 0.00000 1.02227 0.00036 -0.00647 0.00000 3 2PX -0.00005 0.00000 0.00000 0.00000 0.99119 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00590 -0.00067 0.99060 0.00000 6 3S 0.00000 0.07404 -0.00095 0.00054 0.00000 7 3PX 0.00023 0.00000 0.00000 0.00000 0.02797 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00103 0.00362 0.02997 0.00000 10 4S 0.00000 -0.01381 -0.01400 -0.00092 0.00000 11 4PX -0.00111 0.00000 0.00000 0.00000 -0.00773 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00207 -0.00797 -0.00887 0.00000 14 5XX 0.00000 -0.01663 0.00157 -0.00023 0.00000 15 5YY 0.00000 -0.01663 0.00157 -0.00023 0.00000 16 5ZZ 0.00000 -0.01601 0.00490 0.00091 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00022 0.00000 0.00000 0.00000 0.00034 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Br 1S 0.00000 0.00000 0.16794 -0.00004 0.00000 21 2S 0.00000 -0.00031 -0.93909 -0.00012 0.00000 22 3S 0.00000 0.00091 0.86191 0.00080 0.00000 23 4S 0.00000 0.00000 1.24536 -0.00052 0.00000 24 5S 0.00000 -0.00172 0.30315 -0.00018 0.00000 25 6S 0.00000 0.00826 0.23096 0.00619 0.00000 26 7PX 0.97714 0.00000 0.00000 0.00000 -0.00001 27 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 7PZ 0.00000 0.00004 0.00302 0.00006 0.00000 29 8PX 0.06112 0.00000 0.00000 0.00000 0.00004 30 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 8PZ 0.00000 -0.00015 -0.00747 -0.00020 0.00000 32 9PX -0.01788 0.00000 0.00000 0.00000 -0.00023 33 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 9PZ 0.00000 0.00038 0.00180 -0.00003 0.00000 35 10PX 0.00772 0.00000 0.00000 0.00000 0.00097 36 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 10PZ 0.00000 -0.00176 -0.00837 -0.00012 0.00000 38 11XX 0.00000 -0.00064 -0.43720 -0.00061 0.00000 39 11YY 0.00000 -0.00064 -0.43720 -0.00061 0.00000 40 11ZZ 0.00000 -0.00055 -0.43352 -0.00023 0.00000 41 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 11XZ -0.00003 0.00000 0.00000 0.00000 -0.00001 43 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XX 0.00000 -0.00185 -0.12733 -0.00092 0.00000 45 12YY 0.00000 -0.00185 -0.12733 -0.00092 0.00000 46 12ZZ 0.00000 -0.00240 -0.12456 -0.00356 0.00000 47 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 12XZ -0.00022 0.00000 0.00000 0.00000 -0.00014 49 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -7.25759 -6.59484 -6.57458 -6.57458 -2.70936 1 1 Cl 1S 0.00000 0.00001 0.00000 0.00000 0.00019 2 2S 0.00000 0.00003 0.00000 0.00000 -0.00067 3 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 4 2PY 0.99119 0.00000 0.00004 0.00000 0.00000 5 2PZ 0.00000 -0.00003 0.00000 0.00000 -0.00083 6 3S 0.00000 0.00015 0.00000 0.00000 0.00145 7 3PX 0.00000 0.00000 0.00000 -0.00017 0.00000 8 3PY 0.02797 0.00000 -0.00017 0.00000 0.00000 9 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00074 10 4S 0.00000 -0.00349 0.00000 0.00000 -0.00430 11 4PX 0.00000 0.00000 0.00000 0.00082 0.00000 12 4PY -0.00773 0.00000 0.00082 0.00000 0.00000 13 4PZ 0.00000 -0.00173 0.00000 0.00000 -0.00301 14 5XX 0.00000 -0.00003 0.00000 0.00000 -0.00004 15 5YY 0.00000 -0.00003 0.00000 0.00000 -0.00004 16 5ZZ 0.00000 0.00051 0.00000 0.00000 0.00038 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00012 0.00000 19 5YZ 0.00034 0.00000 0.00012 0.00000 0.00000 20 2 Br 1S 0.00000 0.00116 0.00000 0.00000 -0.00075 21 2S 0.00000 -0.00696 0.00000 0.00000 0.00491 22 3S 0.00000 0.00760 0.00000 0.00000 -0.00612 23 4S 0.00000 0.00833 0.00000 0.00000 -0.00731 24 5S 0.00000 -0.00058 0.00000 0.00000 -0.00058 25 6S 0.00000 0.00967 0.00000 0.00000 0.01047 26 7PX 0.00000 0.00000 0.00000 -0.43175 0.00000 27 7PY -0.00001 0.00000 -0.43175 0.00000 0.00000 28 7PZ 0.00000 -0.43156 0.00000 0.00000 -0.00141 29 8PX 0.00000 0.00000 0.00000 1.05972 0.00000 30 8PY 0.00004 0.00000 1.05972 0.00000 0.00000 31 8PZ 0.00000 1.05897 0.00000 0.00000 0.00372 32 9PX 0.00000 0.00000 0.00000 0.02612 0.00000 33 9PY -0.00023 0.00000 0.02612 0.00000 0.00000 34 9PZ 0.00000 0.02837 0.00000 0.00000 -0.00033 35 10PX 0.00000 0.00000 0.00000 -0.00627 0.00000 36 10PY 0.00097 0.00000 -0.00627 0.00000 0.00000 37 10PZ 0.00000 -0.00914 0.00000 0.00000 -0.00409 38 11XX 0.00000 -0.00219 0.00000 0.00000 -0.49494 39 11YY 0.00000 -0.00219 0.00000 0.00000 -0.49494 40 11ZZ 0.00000 -0.00681 0.00000 0.00000 0.99798 41 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 11XZ 0.00000 0.00000 0.00000 -0.00278 0.00000 43 11YZ -0.00001 0.00000 -0.00278 0.00000 0.00000 44 12XX 0.00000 -0.00311 0.00000 0.00000 -0.01373 45 12YY 0.00000 -0.00311 0.00000 0.00000 -0.01373 46 12ZZ 0.00000 -0.00208 0.00000 0.00000 0.02124 47 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00000 0.00000 28 7PZ 0.00000 0.00000 0.00005 0.00000 0.00000 29 8PX 0.00046 0.00000 0.00000 0.00000 0.00000 30 8PY 0.00000 0.00046 0.00000 0.00000 0.00000 31 8PZ 0.00000 0.00000 -0.00334 0.00000 0.00000 32 9PX -0.00772 0.00000 0.00000 0.00000 0.00000 33 9PY 0.00000 -0.00772 0.00000 0.00000 0.00000 34 9PZ 0.00000 0.00000 0.04339 -0.00020 -0.00020 35 10PX -0.02298 0.00000 0.00000 0.00000 0.00000 36 10PY 0.00000 -0.02298 0.00000 0.00000 0.00000 37 10PZ 0.00000 0.00000 0.04214 -0.00136 -0.00136 38 11XX 0.00000 0.00000 0.00101 0.00000 0.00000 39 11YY 0.00000 0.00000 0.00101 0.00000 0.00000 40 11ZZ 0.00000 0.00000 -0.00105 0.00000 0.00000 41 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 11XZ -0.00016 0.00000 0.00000 0.00000 0.00000 43 11YZ 0.00000 -0.00016 0.00000 0.00000 0.00000 44 12XX 0.00000 0.00000 -0.00016 -0.00001 0.00000 45 12YY 0.00000 0.00000 -0.00016 0.00000 -0.00001 46 12ZZ 0.00000 0.00000 0.01424 -0.00039 -0.00039 47 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 12XZ 0.00684 0.00000 0.00000 0.00000 0.00000 49 12YZ 0.00000 0.00684 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00686 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00192 19 5YZ 0.00000 0.00000 0.00000 0.00192 20 2 Br 1S 0.00000 0.00000 0.00000 0.00000 2.39708 21 2S 0.00000 0.00000 0.00000 0.00000 -0.50341 22 3S 0.00000 0.00000 0.00000 0.00000 0.07122 23 4S 0.00000 0.00000 0.00000 0.00000 0.06071 24 5S 0.00097 0.00000 0.00000 0.00000 0.00406 25 6S 0.00001 0.00000 0.00000 0.00000 0.00160 26 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 8PZ -0.00005 0.00000 0.00000 0.00000 0.00000 32 9PX 0.00000 0.00000 0.00065 0.00000 0.00000 33 9PY 0.00000 0.00000 0.00000 0.00065 0.00000 34 9PZ 0.00466 0.00000 0.00000 0.00000 0.00000 35 10PX 0.00000 0.00000 0.00190 0.00000 0.00000 36 10PY 0.00000 0.00000 0.00000 0.00190 0.00000 37 10PZ 0.00814 0.00000 0.00000 0.00000 0.00000 38 11XX 0.00000 0.00000 0.00000 0.00000 -0.00955 39 11YY 0.00000 0.00000 0.00000 0.00000 -0.00955 40 11ZZ -0.00003 0.00000 0.00000 0.00000 -0.00955 41 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XX -0.00003 0.00000 0.00000 0.00000 0.00000 45 12YY -0.00003 0.00000 0.00000 0.00000 0.00000 46 12ZZ 0.00280 0.00000 0.00000 0.00000 0.00000 47 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 12XZ 0.00000 0.00000 0.00021 0.00000 0.00000 49 12YZ 0.00000 0.00000 0.00000 0.00021 0.00000 21 22 23 24 25 21 2S 4.73077 22 3S -1.85148 1.97348 23 4S -1.78701 2.61473 4.49209 24 5S -0.10129 0.05262 0.00868 1.04391 25 6S -0.04261 0.03487 0.04639 0.58352 0.49614 26 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XX 0.57730 -0.70713 -1.21086 -0.09694 -0.05962 39 11YY 0.57730 -0.70713 -1.21086 -0.09694 -0.05962 40 11ZZ 0.57779 -0.70979 -1.21037 -0.10383 -0.04788 41 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XX 0.00150 -0.00833 -0.04335 -0.02533 -0.03153 45 12YY 0.00150 -0.00833 -0.04335 -0.02533 -0.03153 46 12ZZ 0.00152 -0.00872 -0.04581 -0.00709 -0.03448 47 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 7PX 2.30745 27 7PY 0.00000 2.30745 28 7PZ 0.00000 0.00000 2.29399 29 8PX -0.31318 0.00000 0.00000 2.49157 30 8PY 0.00000 -0.31318 0.00000 0.00000 2.49157 31 8PZ 0.00000 0.00000 -0.29838 0.00000 0.00000 32 9PX 0.00238 0.00000 0.00000 -0.14186 0.00000 33 9PY 0.00000 0.00238 0.00000 0.00000 -0.14186 34 9PZ 0.00000 0.00000 0.00019 0.00000 0.00000 35 10PX 0.00092 0.00000 0.00000 -0.04244 0.00000 36 10PY 0.00000 0.00092 0.00000 0.00000 -0.04244 37 10PZ 0.00000 0.00000 0.00048 0.00000 0.00000 38 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 40 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 8PZ 2.36541 32 9PX 0.00000 0.80085 33 9PY 0.00000 0.00000 0.80085 34 9PZ -0.05604 0.00000 0.00000 0.38254 35 10PX 0.00000 0.43778 0.00000 0.00000 0.54981 36 10PY 0.00000 0.00000 0.43778 0.00000 0.00000 37 10PZ -0.01704 0.00000 0.00000 0.15854 0.00000 38 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 40 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 10PY 0.54981 37 10PZ 0.00000 0.15371 38 11XX 0.00000 0.00000 2.68444 39 11YY 0.00000 0.00000 -0.09683 2.68444 40 11ZZ 0.00000 0.00000 -0.09628 -0.09628 2.68709 41 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XX 0.00000 0.00000 0.04626 0.01145 0.01070 45 12YY 0.00000 0.00000 0.01145 0.04626 0.01070 46 12ZZ 0.00000 0.00000 0.01175 0.01175 0.04549 47 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 11XY 1.98330 42 11XZ 0.00000 1.98309 43 11YZ 0.00000 0.00000 1.98309 44 12XX 0.00000 0.00000 0.00000 0.05473 45 12YY 0.00000 0.00000 0.00000 0.01782 0.05473 46 12ZZ 0.00000 0.00000 0.00000 0.01770 0.01770 47 12XY 0.00793 0.00000 0.00000 0.00000 0.00000 48 12XZ 0.00000 0.00801 0.00000 0.00000 0.00000 49 12YZ 0.00000 0.00000 0.00801 0.00000 0.00000 46 47 48 49 46 12ZZ 0.07781 47 12XY 0.00000 0.00084 48 12XZ 0.00000 0.00000 0.00537 49 12YZ 0.00000 0.00000 0.00000 0.00537 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98816 3 2PX 1.99288 4 2PY 1.99288 5 2PZ 1.98732 6 3S 1.50363 7 3PX 1.35671 8 3PY 1.35671 9 3PZ 0.81990 10 4S 0.51302 11 4PX 0.63102 12 4PY 0.63102 13 4PZ 0.24739 14 5XX -0.02370 15 5YY -0.02370 16 5ZZ 0.01279 17 5XY 0.00000 18 5XZ 0.00468 19 5YZ 0.00468 20 2 Br 1S 2.00257 21 2S 2.18234 22 3S 0.74589 23 4S 1.67189 24 5S 1.22185 25 6S 0.79543 26 7PX 1.99755 27 7PY 1.99755 28 7PZ 1.99632 29 8PX 1.99456 30 8PY 1.99456 31 8PZ 1.98961 32 9PX 1.09045 33 9PY 1.09045 34 9PZ 0.57911 35 10PX 0.91513 36 10PY 0.91513 37 10PZ 0.38784 38 11XX 1.05545 39 11YY 1.05545 40 11ZZ 1.05601 41 11XY 1.99123 42 11XZ 1.99090 43 11YZ 1.99090 44 12XX 0.05085 45 12YY 0.05085 46 12ZZ 0.13507 47 12XY 0.00877 48 12XZ 0.02612 49 12YZ 0.02612 Condensed to atoms (all electrons): 1 2 1 Cl 16.891406 0.102629 2 Br 0.102629 34.903336 Mulliken charges: 1 1 Cl 0.005965 2 Br -0.005965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.005965 2 Br -0.005965 Electronic spatial extent (au): = 261.6804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5813 Tot= 0.5813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0542 YY= -31.0542 ZZ= -27.2846 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2566 YY= -1.2566 ZZ= 2.5131 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 16.5435 XYY= 0.0000 XXY= 0.0000 XXZ= 5.6520 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.6520 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4389 YYYY= -34.4389 ZZZZ= -215.8269 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4796 XXZZ= -47.6888 YYZZ= -47.6888 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.440498601919D+02 E-N=-7.514410780661D+03 KE= 3.014906860078D+03 Symmetry A1 KE= 2.211441962026D+03 Symmetry A2 KE= 4.281736780736D+01 Symmetry B1 KE= 3.803237651225D+02 Symmetry B2 KE= 3.803237651225D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.961972 583.623069 2 O -101.589698 136.907344 3 O -61.924210 119.621287 4 O -56.446345 117.135705 5 O -56.440735 117.149639 6 O -56.440735 117.149639 7 O -9.504909 21.549700 8 O -8.636049 27.627540 9 O -7.271631 20.537611 10 O -7.257594 20.557537 11 O -7.257594 20.557537 12 O -6.594840 26.131322 13 O -6.574583 26.153526 14 O -6.574583 26.153526 15 O -2.709360 21.388507 16 O -2.703813 21.400571 17 O -2.703813 21.400571 18 O -2.687710 21.408684 19 O -2.687699 21.408619 20 O -0.888402 3.180600 21 O -0.749633 3.969980 22 O -0.448315 2.639697 23 O -0.382455 2.239937 24 O -0.382455 2.239937 25 O -0.296217 2.660672 26 O -0.296217 2.660672 27 V -0.142841 3.115401 28 V 0.225181 1.561177 29 V 0.344583 2.142507 30 V 0.381431 2.408882 31 V 0.381431 2.408882 32 V 0.385412 2.640056 33 V 0.440889 2.082316 34 V 0.441170 2.082381 35 V 0.445757 2.715398 36 V 0.445757 2.715398 37 V 0.491617 2.510645 38 V 0.500797 3.011305 39 V 0.500797 3.011305 40 V 0.673178 3.560497 41 V 0.842724 2.627959 42 V 0.842729 2.627959 43 V 0.903477 2.762606 44 V 0.903477 2.762606 45 V 1.176870 3.072543 46 V 1.525517 6.456833 47 V 4.182913 14.979746 48 V 8.543441 33.215835 49 V 72.506551 334.949943 Total kinetic energy from orbitals= 3.014906860078D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286402/Gau-27829.EIn" output file "/scratch/webmo-13362/286402/Gau-27829.EOu" message file "/scratch/webmo-13362/286402/Gau-27829.EMs" fchk file "/scratch/webmo-13362/286402/Gau-27829.EFC" mat. el file "/scratch/webmo-13362/286402/Gau-27829.EUF" Writing Wrt12E file "/scratch/webmo-13362/286402/Gau-27829.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 1225 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: ClBr NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Cl 1 s Cor( 1s) 2.00000 -101.36896 2 Cl 1 s Cor( 2s) 2.00000 -9.72540 3 Cl 1 s Val( 3s) 1.94864 -0.80703 4 Cl 1 s Ryd( 4s) 0.00181 0.99696 5 Cl 1 s Ryd( 5s) 0.00000 4.16885 6 Cl 1 px Cor( 2p) 2.00000 -7.25758 7 Cl 1 px Val( 3p) 1.99556 -0.34985 8 Cl 1 px Ryd( 4p) 0.00056 0.44592 9 Cl 1 py Cor( 2p) 2.00000 -7.25758 10 Cl 1 py Val( 3p) 1.99556 -0.34985 11 Cl 1 py Ryd( 4p) 0.00056 0.44592 12 Cl 1 pz Cor( 2p) 1.99999 -7.27168 13 Cl 1 pz Val( 3p) 1.13633 -0.33450 14 Cl 1 pz Ryd( 4p) 0.00239 0.52402 15 Cl 1 dxy Ryd( 3d) 0.00000 0.84122 16 Cl 1 dxz Ryd( 3d) 0.00202 0.84181 17 Cl 1 dyz Ryd( 3d) 0.00202 0.84181 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.84121 19 Cl 1 dz2 Ryd( 3d) 0.00621 0.92447 20 Br 2 s Cor( 2s) 2.00000 -51.55192 21 Br 2 s Cor( 1s) 2.00000 -474.77910 22 Br 2 s Cor( 3s) 1.99992 -27.14804 23 Br 2 s Val( 4s) 1.94961 -0.80387 24 Br 2 s Ryd( 5s) 0.00311 1.17162 25 Br 2 s Ryd( 6s) 0.00000 1.96708 26 Br 2 s Ryd( 7s) 0.00000 36.65329 27 Br 2 s Ryd( 8s) 0.00000 42.40579 28 Br 2 px Cor( 2p) 2.00000 -28.03454 29 Br 2 px Cor( 3p) 2.00000 -34.98067 30 Br 2 px Val( 4p) 1.99733 -0.32596 31 Br 2 px Ryd( 5p) 0.00056 0.49203 32 Br 2 py Cor( 2p) 2.00000 -28.03454 33 Br 2 py Cor( 3p) 2.00000 -34.98067 34 Br 2 py Val( 4p) 1.99733 -0.32596 35 Br 2 py Ryd( 5p) 0.00056 0.49203 36 Br 2 pz Cor( 2p) 2.00000 -28.05112 37 Br 2 pz Cor( 3p) 1.99999 -34.98984 38 Br 2 pz Val( 4p) 0.93920 -0.30167 39 Br 2 pz Ryd( 5p) 0.00312 0.57065 40 Br 2 dxy Cor( 3d) 2.00000 -2.68771 41 Br 2 dxy Ryd( 4d) 0.00000 0.44240 42 Br 2 dxz Cor( 3d) 2.00000 -2.70384 43 Br 2 dxz Ryd( 4d) 0.00396 0.44875 44 Br 2 dyz Cor( 3d) 2.00000 -2.70384 45 Br 2 dyz Ryd( 4d) 0.00396 0.44875 46 Br 2 dx2y2 Cor( 3d) 2.00000 -2.68770 47 Br 2 dx2y2 Ryd( 4d) 0.00000 0.44268 48 Br 2 dz2 Cor( 3d) 1.99999 -2.70938 49 Br 2 dz2 Ryd( 4d) 0.00969 0.64682 Population inversion found on atom Br 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Cl 1 -0.09167 9.99999 7.07609 0.01559 17.09167 Br 2 0.09167 27.99989 6.88347 0.02497 34.90833 ==================================================================== * Total * 0.00000 37.99988 13.95956 0.04056 52.00000 Natural Population --------------------------------------------------------- Core 37.99988 ( 99.9997% of 38) Valence 13.95956 ( 99.7112% of 14) Natural Minimal Basis 51.95944 ( 99.9220% of 52) Natural Rydberg Basis 0.04056 ( 0.0780% of 52) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3s( 1.95)3p( 5.13)3d( 0.01) Br 2 [core]4s( 1.95)4p( 4.93)4d( 0.02) 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 51.98894 0.01106 19 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 37.99988 (100.000% of 38) Valence Lewis 13.98906 ( 99.922% of 14) ================== ============================= Total Lewis 51.98894 ( 99.979% of 52) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 52) Rydberg non-Lewis 0.01106 ( 0.021% of 52) ================== ============================= Total non-Lewis 0.01106 ( 0.021% of 52) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Cl 1 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 2. (2.00000) CR ( 2)Cl 1 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 3. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 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 4. (2.00000) CR ( 4)Cl 1 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 5. (1.99999) CR ( 5)Cl 1 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 7. (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 8. (1.99992) 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 9. (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 10. (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 11. (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 12. (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 13. (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 14. (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 15. (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 16. (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 17. (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 18. (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 19. (1.99999) 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 20. (1.99991) LP ( 1)Cl 1 s( 94.40%)p 0.06( 5.60%)d 0.00( 0.00%) 0.0000 0.0000 0.9716 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2367 0.0028 0.0000 0.0000 0.0000 0.0000 0.0032 21. (1.99637) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 0.0000 0.0000 0.0000 22. (1.99637) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 0.0000 0.0000 23. (1.99995) LP ( 1)Br 2 s( 95.49%)p 0.05( 4.51%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9772 -0.0056 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 -0.2124 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 24. (1.99823) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99823) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9998 -0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0000 0.0000 26. (2.00000) BD ( 1)Cl 1-Br 2 ( 54.77%) 0.7401*Cl 1 s( 5.71%)p16.42( 93.73%)d 0.10( 0.56%) 0.0000 0.0000 0.2356 -0.0395 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9670 -0.0464 0.0000 0.0000 0.0000 0.0000 0.0748 ( 45.23%) 0.6726*Br 2 s( 4.76%)p19.80( 94.19%)d 0.22( 1.05%) 0.0000 0.0000 0.0000 -0.2103 -0.0579 -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 -0.9688 -0.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1026 ---------------- non-Lewis ---------------------------------------------------- 27. (0.00000) BD*( 1)Cl 1-Br 2 ( 45.23%) 0.6726*Cl 1 s( 5.71%)p16.42( 93.73%)d 0.10( 0.56%) ( 54.77%) -0.7401*Br 2 s( 4.76%)p19.80( 94.19%)d 0.22( 1.05%) 28. (0.00177) RY ( 1)Cl 1 s( 0.00%)p 1.00( 13.63%)d 6.33( 86.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.3691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9293 0.0000 0.0000 0.0000 29. (0.00177) RY ( 2)Cl 1 s( 0.00%)p 1.00( 13.63%)d 6.33( 86.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.3691 0.0000 0.0000 0.0000 0.0000 0.0000 0.9293 0.0000 0.0000 30. (0.00007) RY ( 3)Cl 1 s( 52.85%)p 0.18( 9.64%)d 0.71( 37.52%) 31. (0.00005) RY ( 4)Cl 1 s( 29.55%)p 0.30( 8.85%)d 2.08( 61.60%) 32. (0.00000) RY ( 5)Cl 1 s( 0.00%)p 1.00( 86.39%)d 0.16( 13.61%) 33. (0.00000) RY ( 6)Cl 1 s( 0.00%)p 1.00( 86.39%)d 0.16( 13.61%) 34. (0.00000) RY ( 7)Cl 1 s( 17.68%)p 4.64( 82.04%)d 0.02( 0.28%) 35. (0.00000) RY ( 8)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY ( 9)Cl 1 s( 99.82%)p 0.00( 0.14%)d 0.00( 0.05%) 37. (0.00000) RY (10)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00363) RY ( 1)Br 2 s( 0.00%)p 1.00( 6.34%)d14.77( 93.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 -0.2515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (0.00363) RY ( 2)Br 2 s( 0.00%)p 1.00( 6.34%)d14.77( 93.66%) 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 0.0130 -0.2515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9678 0.0000 0.0000 0.0000 0.0000 40. (0.00010) RY ( 3)Br 2 s( 3.21%)p 1.25( 4.03%)d28.85( 92.76%) 0.0000 0.0000 0.0000 0.0236 0.1463 -0.0899 0.0459 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0769 0.1853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9631 41. (0.00002) RY ( 4)Br 2 s( 51.64%)p 0.83( 42.72%)d 0.11( 5.63%) 42. (0.00000) RY ( 5)Br 2 s( 92.99%)p 0.07( 6.91%)d 0.00( 0.10%) 43. (0.00000) RY ( 6)Br 2 s( 0.00%)p 1.00( 93.69%)d 0.07( 6.31%) 44. (0.00000) RY ( 7)Br 2 s( 0.00%)p 1.00( 93.69%)d 0.07( 6.31%) 45. (0.00000) RY ( 8)Br 2 s( 54.62%)p 0.83( 45.19%)d 0.00( 0.19%) 46. (0.00000) RY ( 9)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (10)Br 2 s( 99.30%)p 0.00( 0.45%)d 0.00( 0.25%) 48. (0.00000) RY (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (12)Br 2 s( 97.98%)p 0.02( 2.01%)d 0.00( 0.01%) 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 =============================================================================== 21. LP ( 2)Cl 1 -- -- 87.7 180.0 -- -- -- -- 22. LP ( 3)Cl 1 -- -- 87.7 90.0 -- -- -- -- 24. LP ( 2)Br 2 -- -- 91.3 180.0 -- -- -- -- 25. LP ( 3)Br 2 -- -- 91.3 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 6. CR ( 1)Br 2 30. RY ( 3)Cl 1 0.59 52.38 0.157 8. CR ( 3)Br 2 30. RY ( 3)Cl 1 1.12 27.98 0.158 21. LP ( 2)Cl 1 38. RY ( 1)Br 2 1.80 0.79 0.034 22. LP ( 3)Cl 1 39. RY ( 2)Br 2 1.80 0.79 0.034 24. LP ( 2)Br 2 28. RY ( 1)Cl 1 1.22 1.09 0.032 25. LP ( 3)Br 2 29. RY ( 2)Cl 1 1.22 1.09 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (ClBr) ------ Lewis -------------------------------------- 1. CR ( 1)Cl 1 2.00000 -101.36896 2. CR ( 2)Cl 1 2.00000 -9.72540 3. CR ( 3)Cl 1 2.00000 -7.25758 4. CR ( 4)Cl 1 2.00000 -7.25758 5. CR ( 5)Cl 1 1.99999 -7.27168 6. CR ( 1)Br 2 2.00000 -51.55192 30(v) 7. CR ( 2)Br 2 2.00000 -474.77910 8. CR ( 3)Br 2 1.99992 -27.14804 30(v) 9. CR ( 4)Br 2 2.00000 -28.03454 10. CR ( 5)Br 2 2.00000 -34.98067 11. CR ( 6)Br 2 2.00000 -28.03454 12. CR ( 7)Br 2 2.00000 -34.98067 13. CR ( 8)Br 2 2.00000 -28.05112 14. CR ( 9)Br 2 1.99999 -34.98984 15. CR (10)Br 2 2.00000 -2.68771 16. CR (11)Br 2 2.00000 -2.70384 17. CR (12)Br 2 2.00000 -2.70384 18. CR (13)Br 2 2.00000 -2.68770 19. CR (14)Br 2 1.99999 -2.70938 20. LP ( 1)Cl 1 1.99991 -0.78334 21. LP ( 2)Cl 1 1.99637 -0.35010 38(v) 22. LP ( 3)Cl 1 1.99637 -0.35010 39(v) 23. LP ( 1)Br 2 1.99995 -0.78785 24. LP ( 2)Br 2 1.99823 -0.32623 28(v) 25. LP ( 3)Br 2 1.99823 -0.32623 29(v) 26. BD ( 1)Cl 1-Br 2 2.00000 -0.55730 ------ non-Lewis ---------------------------------- 27. BD*( 1)Cl 1-Br 2 0.00000 -0.09663 28. RY ( 1)Cl 1 0.00177 0.76381 29. RY ( 2)Cl 1 0.00177 0.76381 30. RY ( 3)Cl 1 0.00007 0.83058 31. RY ( 4)Cl 1 0.00005 1.28070 32. RY ( 5)Cl 1 0.00000 0.52416 33. RY ( 6)Cl 1 0.00000 0.52416 34. RY ( 7)Cl 1 0.00000 0.45967 35. RY ( 8)Cl 1 0.00000 0.84122 36. RY ( 9)Cl 1 0.00000 4.03391 37. RY (10)Cl 1 0.00000 0.84121 38. RY ( 1)Br 2 0.00363 0.43774 39. RY ( 2)Br 2 0.00363 0.43774 40. RY ( 3)Br 2 0.00010 0.68782 41. RY ( 4)Br 2 0.00002 0.83915 42. RY ( 5)Br 2 0.00000 3.40674 43. RY ( 6)Br 2 0.00000 0.50331 44. RY ( 7)Br 2 0.00000 0.50331 45. RY ( 8)Br 2 0.00000 1.69886 46. RY ( 9)Br 2 0.00000 0.44240 47. RY (10)Br 2 0.00000 27.52071 48. RY (11)Br 2 0.00000 0.44268 49. RY (12)Br 2 0.00000 49.24946 ------------------------------- Total Lewis 51.98894 ( 99.9787%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01106 ( 0.0213%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 3 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 724883 words of 99980704 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*=0.01106, 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 0.01106 0.00115 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Cl 3 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. Cl t 3.0000 1.0000 c --- 0.9046 i --- 0.0954 2. Br t 1.0000 3.0000 c 0.9046 --- i 0.0954 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Cl 1.0000 0.9046 0.0954 2. Br 1.0000 0.9046 0.0954 $NRTSTR STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 1167675 words (8.91 MB) Maximum scratch memory used by G09NBO was 20585 words (0.16 MB) Read Unf file /scratch/webmo-13362/286402/Gau-27829.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title ClBr NAtoms= 2 NBasis= 49 NBsUse= 49 ICharg= 0 Multip= 1 NE= 52 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= -3031.87573993 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\Br1Cl1\ZDANOVSKAIA\16-Aug-2018 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\ClBr\\0,1\Cl\Br,1,2.185774\\Version=EM64L-G09RevD.01\State=1-SG\HF=- 3031.8757399\RMSD=1.688e-09\Dipole=0.,0.,0.2287088\Quadrupole=-0.93421 97,-0.9342197,1.8684394,0.,0.,0.\PG=C*V [C*(Cl1Br1)]\\@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 1.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 16 16:28:02 2018.