Entering Link 1 = C:\G09W\l1.exe PID= 4536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2011 ****************************************** %chk=F:\new mini project\BrF3\brf3_MO.chk ---------------------------------------------------------------------- # b3lyp/gen pop=(nbo,full,full) geom=connectivity gfinput pseudo=cards ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 0.31547 0. F 1.85892 0.12916 0. F -1.8589 0.12912 0. F -0.00001 -1.48509 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.315466 0.000000 2 9 0 1.858915 0.129159 0.000000 3 9 0 -1.858901 0.129123 0.000000 4 9 0 -0.000014 -1.485093 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.868228 0.000000 3 F 1.868218 3.717816 0.000000 4 F 1.800559 2.461997 2.461941 0.000000 Stoichiometry BrF3 Framework group CS[SG(BrF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.315466 0.000000 2 9 0 1.858915 0.129159 0.000000 3 9 0 -1.858901 0.129123 0.000000 4 9 0 -0.000014 -1.485093 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0333361 3.8490561 2.7818601 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. ====================================================================================================== There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 100.5547195629 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.38D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=1955987. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.450467464 A.U. after 15 cycles Convg = 0.8719D-08 -V/T = 2.0328 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.74371 -24.67519 -24.67512 -1.23199 -1.14928 Alpha occ. eigenvalues -- -1.14873 -0.85267 -0.55428 -0.54963 -0.49990 Alpha occ. eigenvalues -- -0.44734 -0.41788 -0.39667 -0.39017 -0.37924 Alpha occ. eigenvalues -- -0.36684 -0.32693 Alpha virt. eigenvalues -- -0.16107 -0.07626 0.39680 0.42832 0.43417 Alpha virt. eigenvalues -- 0.98302 1.14913 1.14965 1.17672 1.23061 Alpha virt. eigenvalues -- 1.24004 1.25574 1.27656 1.36152 1.38019 Alpha virt. eigenvalues -- 1.50076 1.72931 1.75300 1.78284 1.78989 Alpha virt. eigenvalues -- 1.79332 1.81086 1.82143 1.83857 1.84696 Alpha virt. eigenvalues -- 1.85025 1.85453 1.85490 1.90389 1.93115 Alpha virt. eigenvalues -- 1.96448 2.07458 18.20674 Molecular Orbital Coefficients: 13 14 15 16 17 O O O O O Eigenvalues -- -0.39667 -0.39017 -0.37924 -0.36684 -0.32693 1 1 Br 1S 0.01731 0.00000 0.00000 0.08933 0.00000 2 2S 0.05417 0.00000 0.00000 0.29669 0.00000 3 3PX 0.00000 0.00000 0.02730 0.00000 0.00000 4 3PY 0.06878 0.00000 0.00000 0.13588 0.00000 5 3PZ 0.00000 0.00001 0.00000 0.00000 0.46845 6 4PX 0.00000 0.00000 -0.06733 0.00000 0.00000 7 4PY 0.16081 0.00000 0.00000 0.05746 0.00000 8 4PZ 0.00000 0.00001 0.00000 0.00000 0.30115 9 2 F 1S -0.00540 0.00000 -0.00141 -0.00254 0.00000 10 2S 0.01849 0.00000 -0.00152 0.01839 0.00000 11 2PX 0.27463 0.00000 -0.10262 0.33924 0.00000 12 2PY 0.32581 0.00000 -0.42283 -0.30216 0.00000 13 2PZ 0.00000 0.46562 0.00000 0.00000 -0.35502 14 3S 0.00372 0.00000 0.02556 -0.02858 0.00000 15 3PX 0.21516 0.00000 -0.08856 0.28052 0.00000 16 3PY 0.22730 0.00000 -0.30764 -0.22636 0.00000 17 3PZ 0.00000 0.34794 0.00000 0.00000 -0.26655 18 4D 0 0.00649 0.00000 -0.00118 0.01006 0.00000 19 4D+1 0.00000 -0.01670 0.00000 0.00000 0.00447 20 4D-1 0.00000 0.00204 0.00000 0.00000 -0.00013 21 4D+2 -0.01517 0.00000 0.00804 -0.01481 0.00000 22 4D-2 -0.00787 0.00000 0.01258 0.01049 0.00000 23 3 F 1S -0.00540 0.00000 0.00141 -0.00254 0.00000 24 2S 0.01849 0.00000 0.00152 0.01839 0.00000 25 2PX -0.27464 0.00000 -0.10265 -0.33922 0.00000 26 2PY 0.32577 0.00000 0.42284 -0.30218 0.00000 27 2PZ 0.00000 -0.46562 0.00000 0.00000 -0.35502 28 3S 0.00372 0.00000 -0.02556 -0.02858 0.00000 29 3PX -0.21516 0.00000 -0.08859 -0.28051 0.00000 30 3PY 0.22728 0.00000 0.30765 -0.22638 0.00000 31 3PZ 0.00000 -0.34794 0.00000 0.00000 -0.26655 32 4D 0 0.00649 0.00000 0.00118 0.01006 0.00000 33 4D+1 0.00000 -0.01670 0.00000 0.00000 -0.00447 34 4D-1 0.00000 -0.00204 0.00000 0.00000 -0.00013 35 4D+2 -0.01517 0.00000 -0.00804 -0.01481 0.00000 36 4D-2 0.00787 0.00000 0.01258 -0.01049 0.00000 37 4 F 1S -0.00676 0.00000 0.00000 0.00132 0.00000 38 2S 0.00568 0.00000 0.00000 -0.00925 0.00000 39 2PX -0.00001 0.00000 -0.28722 0.00001 0.00000 40 2PY 0.24317 0.00000 0.00001 -0.04957 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.20091 42 3S 0.07089 0.00000 0.00000 0.00480 0.00000 43 3PX -0.00001 0.00000 -0.16810 0.00000 0.00000 44 3PY 0.20616 0.00000 0.00001 -0.02993 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15317 46 4D 0 -0.00537 0.00000 0.00000 -0.00054 0.00000 47 4D+1 0.00000 0.00295 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.00060 49 4D+2 -0.01928 0.00000 0.00000 0.00040 0.00000 50 4D-2 0.00000 0.00000 -0.00106 0.00000 0.00000 18 19 20 21 22 V V V V V Eigenvalues -- -0.16107 -0.07626 0.39680 0.42832 0.43417 1 1 Br 1S -0.09789 0.00000 -0.04388 0.00000 0.00000 2 2S -0.33730 -0.00002 -0.16442 0.00000 0.00000 3 3PX -0.00002 0.58989 -0.00002 0.00000 -1.13229 4 3PY 0.50165 0.00002 -1.15896 0.00000 0.00002 5 3PZ 0.00000 0.00000 0.00000 -1.20791 0.00000 6 4PX -0.00001 0.61161 0.00004 0.00000 1.90287 7 4PY 0.56243 0.00002 1.54860 0.00000 -0.00002 8 4PZ 0.00000 0.00000 0.00000 1.34792 0.00000 9 2 F 1S -0.00883 0.04092 -0.00304 0.00000 0.03518 10 2S 0.01459 -0.08601 -0.00411 0.00000 -0.04422 11 2PX -0.14234 0.34610 -0.00118 0.00000 -0.11667 12 2PY -0.12566 -0.06810 -0.07180 0.00000 -0.03778 13 2PZ 0.00000 0.00000 0.00000 -0.08029 0.00000 14 3S 0.06231 -0.26258 0.06623 0.00000 -0.55438 15 3PX -0.13097 0.32505 -0.04559 0.00000 0.26729 16 3PY -0.11533 -0.04828 -0.09860 0.00000 -0.02005 17 3PZ 0.00000 0.00000 0.00000 -0.07707 0.00000 18 4D 0 -0.00298 0.00266 -0.00605 0.00000 0.04132 19 4D+1 0.00000 0.00000 0.00000 0.01411 0.00000 20 4D-1 0.00000 0.00000 0.00000 -0.00046 0.00000 21 4D+2 -0.00056 -0.00314 0.00164 0.00000 -0.06632 22 4D-2 -0.00037 -0.00199 0.01917 0.00000 0.00594 23 3 F 1S -0.00883 -0.04092 -0.00304 0.00000 -0.03518 24 2S 0.01458 0.08601 -0.00411 0.00000 0.04421 25 2PX 0.14232 0.34610 0.00118 0.00000 -0.11668 26 2PY -0.12566 0.06811 -0.07180 0.00000 0.03779 27 2PZ 0.00000 0.00000 0.00000 -0.08029 0.00000 28 3S 0.06231 0.26259 0.06627 0.00000 0.55438 29 3PX 0.13096 0.32506 0.04561 0.00000 0.26728 30 3PY -0.11533 0.04828 -0.09860 0.00000 0.02006 31 3PZ 0.00000 0.00000 0.00000 -0.07707 0.00000 32 4D 0 -0.00298 -0.00266 -0.00606 0.00000 -0.04132 33 4D+1 0.00000 0.00000 0.00000 -0.01411 0.00000 34 4D-1 0.00000 0.00000 0.00000 -0.00046 0.00000 35 4D+2 -0.00056 0.00314 0.00164 0.00000 0.06632 36 4D-2 0.00037 -0.00199 -0.01917 0.00000 0.00595 37 4 F 1S -0.04241 0.00000 -0.01625 0.00000 0.00000 38 2S 0.07116 0.00000 -0.03721 0.00000 0.00000 39 2PX 0.00001 -0.10022 0.00000 0.00000 -0.07120 40 2PY 0.42030 0.00001 -0.19055 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 -0.07189 0.00000 42 3S 0.31989 0.00001 0.51532 0.00000 0.00000 43 3PX 0.00001 -0.10162 0.00000 0.00000 -0.13975 44 3PY 0.40991 0.00001 0.20848 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 -0.08195 0.00000 46 4D 0 -0.00954 0.00000 -0.04317 0.00000 0.00000 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 -0.02051 0.00000 49 4D+2 -0.00811 0.00000 -0.06021 0.00000 0.00000 50 4D-2 0.00000 0.00474 0.00000 0.00000 -0.02812 Density Matrix: 1 2 3 4 5 1 1 Br 1S 0.17803 2 2S 0.48524 1.33275 3 3PX 0.00000 0.00000 0.36495 4 3PY 0.05876 0.20158 0.00000 0.37736 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.84830 6 4PX 0.00000 0.00000 0.12829 0.00000 0.00000 7 4PY 0.03474 0.11392 0.00000 0.19160 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.58929 9 2 F 1S 0.01075 0.03713 0.00592 0.00323 0.00000 10 2S -0.02049 -0.06811 -0.02209 -0.00571 0.00000 11 2PX 0.02057 0.09929 -0.28148 0.11648 0.00000 12 2PY -0.02774 -0.09822 0.03123 0.04053 0.00000 13 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08887 14 3S -0.05857 -0.17695 -0.04208 -0.01613 0.00000 15 3PX 0.03785 0.13755 -0.19864 0.09214 0.00000 16 3PY -0.02284 -0.07984 0.02105 0.02200 0.00000 17 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08248 18 4D 0 -0.00028 0.00075 -0.00930 0.00250 0.00000 19 4D+1 0.00000 0.00000 0.00000 0.00000 -0.00838 20 4D-1 0.00000 0.00000 0.00000 0.00000 0.00113 21 4D+2 0.00074 -0.00042 0.01548 -0.00555 0.00000 22 4D-2 -0.00034 -0.00030 -0.00333 -0.00524 0.00000 23 3 F 1S 0.01075 0.03713 -0.00592 0.00323 0.00000 24 2S -0.02049 -0.06811 0.02209 -0.00571 0.00000 25 2PX -0.02056 -0.09928 -0.28148 -0.11648 0.00000 26 2PY -0.02774 -0.09822 -0.03124 0.04053 0.00000 27 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0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.01142 49 4D+2 -0.00419 -0.00910 0.00000 0.01994 0.00000 50 4D-2 0.00000 0.00000 0.00747 0.00000 0.00000 6 7 8 9 10 6 4PX 0.05877 7 4PY 0.00000 0.13186 8 4PZ 0.00000 0.00000 0.41186 9 2 F 1S 0.01625 0.00097 0.00000 2.09661 10 2S -0.02588 -0.00071 0.00000 -0.19678 0.52848 11 2PX -0.08683 0.12030 0.00000 -0.01855 0.05667 12 2PY 0.07132 0.10714 0.00000 0.00223 -0.00460 13 2PZ 0.00000 0.00000 -0.02936 0.00000 0.00000 14 3S -0.04008 -0.00980 0.00000 -0.30526 0.60929 15 3PX -0.05827 0.09510 0.00000 0.00160 0.01903 16 3PY 0.05055 0.07184 0.00000 -0.00062 0.00019 17 3PZ 0.00000 0.00000 -0.03392 0.00000 0.00000 18 4D 0 -0.00300 0.00271 0.00000 0.00344 -0.00623 19 4D+1 0.00000 0.00000 -0.00678 0.00000 0.00000 20 4D-1 0.00000 0.00000 0.00088 0.00000 0.00000 21 4D+2 0.00400 -0.00636 0.00000 -0.00528 0.00937 22 4D-2 -0.00272 -0.00459 0.00000 0.00079 -0.00134 23 3 F 1S -0.01625 0.00097 0.00000 0.00024 -0.00090 24 2S 0.02588 -0.00071 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0.00000 0.00000 0.00000 0.00000 0.00000 34 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00001 -0.00002 39 2PX 0.00000 0.00000 0.00000 -0.00008 -0.00035 40 2PY 0.00000 0.00000 0.00000 -0.00004 -0.00053 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00013 -0.00012 0.00000 0.00025 -0.00191 43 3PX -0.00029 0.00004 0.00000 -0.00090 -0.00265 44 3PY -0.00060 -0.00039 0.00000 -0.00050 -0.00649 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4D 0 0.00000 0.00000 0.00000 -0.00001 -0.00006 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 4D+2 0.00000 0.00000 0.00000 0.00001 -0.00002 50 4D-2 0.00000 0.00000 0.00000 -0.00002 0.00009 16 17 18 19 20 16 3PY 0.45024 17 3PZ 0.00000 0.47911 18 4D 0 0.00000 0.00000 0.00068 19 4D+1 0.00000 0.00000 0.00000 0.00103 20 4D-1 0.00000 0.00000 0.00000 0.00000 0.00002 21 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S -0.00008 0.00000 0.00000 0.00000 0.00000 39 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00032 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00158 0.00000 -0.00002 0.00000 0.00000 43 3PX 0.00175 0.00000 0.00001 0.00000 0.00000 44 3PY -0.00319 0.00000 -0.00005 0.00000 0.00000 45 3PZ 0.00000 0.00007 0.00000 -0.00001 0.00001 46 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 4D+1 0.00000 0.00002 0.00000 0.00000 0.00000 48 4D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 49 4D+2 0.00007 0.00000 0.00000 0.00000 0.00000 50 4D-2 0.00017 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 4D+2 0.00205 22 4D-2 0.00000 0.00117 23 3 F 1S 0.00000 0.00000 2.09661 24 2S 0.00000 0.00000 -0.04807 0.52848 25 2PX 0.00000 0.00000 0.00000 0.00000 0.63227 26 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 -0.05239 0.46520 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.24159 30 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00001 -0.00002 0.00000 0.00001 -0.00013 43 3PX 0.00001 0.00021 0.00000 -0.00008 -0.00029 44 3PY -0.00007 0.00004 0.00000 0.00000 -0.00060 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 4D-2 0.00000 0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY 0.84014 27 2PZ 0.00000 0.88236 28 3S 0.00000 0.00000 0.71790 29 3PX 0.00000 0.00000 0.00000 0.37509 30 3PY 0.30683 0.00000 0.00000 0.00000 0.45024 31 3PZ 0.00000 0.32461 0.00000 0.00000 0.00000 32 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00001 -0.00002 -0.00008 39 2PX 0.00000 0.00000 -0.00008 -0.00035 -0.00003 40 2PY 0.00000 0.00000 -0.00004 -0.00053 -0.00032 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00012 0.00000 0.00025 -0.00191 -0.00158 43 3PX 0.00004 0.00000 -0.00090 -0.00265 0.00175 44 3PY -0.00039 0.00000 -0.00050 -0.00649 -0.00319 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4D 0 0.00000 0.00000 -0.00001 -0.00006 0.00000 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 4D+2 0.00000 0.00000 0.00001 -0.00002 0.00007 50 4D-2 0.00000 0.00000 -0.00002 0.00009 0.00017 31 32 33 34 35 31 3PZ 0.47911 32 4D 0 0.00000 0.00068 33 4D+1 0.00000 0.00000 0.00103 34 4D-1 0.00000 0.00000 0.00000 0.00002 35 4D+2 0.00000 0.00000 0.00000 0.00000 0.00205 36 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.00002 0.00000 0.00000 -0.00001 43 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 44 3PY 0.00000 -0.00005 0.00000 0.00000 -0.00007 45 3PZ 0.00007 0.00000 -0.00001 0.00001 0.00000 46 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 4D+1 0.00002 0.00000 0.00000 0.00000 0.00000 48 4D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 49 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4D-2 0.00117 37 4 F 1S 0.00000 2.09749 38 2S 0.00000 -0.04914 0.54163 39 2PX 0.00000 0.00000 0.00000 0.89123 40 2PY 0.00000 0.00000 0.00000 0.00000 0.56196 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00002 -0.05250 0.47225 0.00000 0.00000 43 3PX 0.00021 0.00000 0.00000 0.31217 0.00000 44 3PY 0.00004 0.00000 0.00000 0.00000 0.20373 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 4D-2 0.00001 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.90726 42 3S 0.00000 0.72357 43 3PX 0.00000 0.00000 0.44104 44 3PY 0.00000 0.00000 0.00000 0.30123 45 3PZ 0.32400 0.00000 0.00000 0.00000 0.46413 46 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4D 0 0.00081 47 4D+1 0.00000 0.00002 48 4D-1 0.00000 0.00000 0.00146 49 4D+2 0.00000 0.00000 0.00000 0.00292 50 4D-2 0.00000 0.00000 0.00000 0.00000 0.00161 Gross orbital populations: 1 1 1 Br 1S 0.49844 2 2S 1.46828 3 3PX 0.61367 4 3PY 0.63273 5 3PZ 1.22567 6 4PX 0.17408 7 4PY 0.29835 8 4PZ 0.78254 9 2 F 1S 1.99723 10 2S 0.93344 11 2PX 0.89547 12 2PY 1.15194 13 2PZ 1.20494 14 3S 1.06450 15 3PX 0.65192 16 3PY 0.77191 17 3PZ 0.78925 18 4D 0 0.00153 19 4D+1 0.00213 20 4D-1 0.00005 21 4D+2 0.00474 22 4D-2 0.00228 23 3 F 1S 1.99723 24 2S 0.93344 25 2PX 0.89547 26 2PY 1.15194 27 2PZ 1.20493 28 3S 1.06450 29 3PX 0.65192 30 3PY 0.77191 31 3PZ 0.78925 32 4D 0 0.00153 33 4D+1 0.00213 34 4D-1 0.00005 35 4D+2 0.00474 36 4D-2 0.00228 37 4 F 1S 1.99728 38 2S 0.94681 39 2PX 1.20629 40 2PY 0.80283 41 2PZ 1.22776 42 3S 1.05552 43 3PX 0.76177 44 3PY 0.58104 45 3PZ 0.76815 46 4D 0 0.00229 47 4D+1 0.00005 48 4D-1 0.00309 49 4D+2 0.00768 50 4D-2 0.00304 Condensed to atoms (all electrons): 1 2 3 4 1 Br 5.639961 0.006013 0.006009 0.041769 2 F 0.006013 9.482672 0.000405 -0.017771 3 F 0.006009 0.000405 9.482680 -0.017773 4 F 0.041769 -0.017771 -0.017773 9.357381 Mulliken atomic charges: 1 1 Br 1.306248 2 F -0.471320 3 F -0.471322 4 F -0.363606 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.306248 2 F -0.471320 3 F -0.471322 4 F -0.363606 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 365.0288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8775 Z= 0.0000 Tot= 1.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7613 YY= -27.4212 ZZ= -27.9065 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0650 YY= 3.2751 ZZ= 2.7899 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 8.2418 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.6866 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3720 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -251.1703 YYYY= -89.7653 ZZZZ= -25.0829 XXXY= -0.0015 XXXZ= 0.0000 YYYX= -0.0012 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.8950 XXZZ= -41.7444 YYZZ= -19.7340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.005547195629D+02 E-N=-9.432379161300D+02 KE= 3.025199373393D+02 Symmetry A' KE= 2.816607174673D+02 Symmetry A" KE= 2.085921987195D+01 Orbital energies and kinetic energies (alpha): 1 2 13 O -0.396670 3.118513 14 O -0.390170 3.164373 15 O -0.379237 3.328637 16 O -0.366842 3.145025 17 O -0.326933 2.487046 18 V -0.161069 2.478046 19 V -0.076262 2.721963 20 V 0.396802 1.291461 21 V 0.428320 1.183797 22 V 0.434173 1.294662 Total kinetic energy from orbitals= 3.025199373392D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 7754 in NPA, 10180 in NBO ( 33554377 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Val( 4S) 1.91257 -0.83844 2 Br 1 S Ryd( 5S) 0.00051 17.99412 3 Br 1 px Val( 4p) 0.79195 -0.31644 4 Br 1 px Ryd( 5p) 0.00445 0.52754 5 Br 1 py Val( 4p) 0.91579 -0.36024 6 Br 1 py Ryd( 5p) 0.00537 0.44806 7 Br 1 pz Val( 4p) 1.99773 -0.41675 8 Br 1 pz Ryd( 5p) 0.00196 0.42858 9 F 2 S Cor( 1S) 1.99999 -24.50776 10 F 2 S Val( 2S) 1.96764 -1.25788 11 F 2 S Ryd( 3S) 0.00094 1.59565 12 F 2 px Val( 2p) 1.58488 -0.38553 13 F 2 px Ryd( 3p) 0.00094 1.31930 14 F 2 py Val( 2p) 1.93567 -0.38380 15 F 2 py Ryd( 3p) 0.00028 1.22343 16 F 2 pz Val( 2p) 1.99884 -0.38531 17 F 2 pz Ryd( 3p) 0.00011 1.19670 18 F 2 dxy Ryd( 3d) 0.00123 1.82286 19 F 2 dxz Ryd( 3d) 0.00106 1.81520 20 F 2 dyz Ryd( 3d) 0.00002 1.85104 21 F 2 dx2y2 Ryd( 3d) 0.00211 1.88444 22 F 2 dz2 Ryd( 3d) 0.00069 1.86485 23 F 3 S Cor( 1S) 1.99999 -24.50776 24 F 3 S Val( 2S) 1.96764 -1.25788 25 F 3 S Ryd( 3S) 0.00094 1.59565 26 F 3 px Val( 2p) 1.58488 -0.38553 27 F 3 px Ryd( 3p) 0.00094 1.31930 28 F 3 py Val( 2p) 1.93568 -0.38380 29 F 3 py Ryd( 3p) 0.00028 1.22344 30 F 3 pz Val( 2p) 1.99884 -0.38531 31 F 3 pz Ryd( 3p) 0.00011 1.19670 32 F 3 dxy Ryd( 3d) 0.00123 1.82286 33 F 3 dxz Ryd( 3d) 0.00106 1.81520 34 F 3 dyz Ryd( 3d) 0.00002 1.85104 35 F 3 dx2y2 Ryd( 3d) 0.00211 1.88444 36 F 3 dz2 Ryd( 3d) 0.00069 1.86485 37 F 4 S Cor( 1S) 1.99998 -24.56158 38 F 4 S Val( 2S) 1.96229 -1.32723 39 F 4 S Ryd( 3S) 0.00101 1.52342 40 F 4 px Val( 2p) 1.97199 -0.43959 41 F 4 px Ryd( 3p) 0.00076 1.20389 42 F 4 py Val( 2p) 1.43829 -0.44082 43 F 4 py Ryd( 3p) 0.00081 1.27785 44 F 4 pz Val( 2p) 1.99868 -0.44227 45 F 4 pz Ryd( 3p) 0.00006 1.15161 46 F 4 dxy Ryd( 3d) 0.00169 1.76898 47 F 4 dxz Ryd( 3d) 0.00001 1.80619 48 F 4 dyz Ryd( 3d) 0.00151 1.75482 49 F 4 dx2y2 Ryd( 3d) 0.00296 1.85487 50 F 4 dz2 Ryd( 3d) 0.00082 1.82410 [ 28 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 1.36967 28.00000 5.61804 0.01229 33.63033 F 2 -0.49440 1.99999 7.48704 0.00738 9.49440 F 3 -0.49440 1.99999 7.48704 0.00738 9.49440 F 4 -0.38086 1.99998 7.37124 0.00964 9.38086 ======================================================================= * Total * 0.00000 33.99995 27.96336 0.03669 62.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 5.99995 ( 99.9992% of 6) Valence 27.96336 ( 99.8691% of 28) Natural Minimal Basis 61.96331 ( 99.9408% of 62) Natural Rydberg Basis 0.03669 ( 0.0592% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.91)4p( 3.71)5p( 0.01) F 2 [core]2S( 1.97)2p( 5.52)3d( 0.01) F 3 [core]2S( 1.97)2p( 5.52)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.41)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 61.34771 0.65229 3 3 0 11 3 3 0.13 2(2) 1.90 61.34771 0.65229 3 3 0 11 3 3 0.13 3(1) 1.80 61.34771 0.65229 3 3 0 11 0 3 0.13 4(2) 1.80 61.34771 0.65229 3 3 0 11 0 3 0.13 5(1) 1.70 61.34771 0.65229 3 3 0 11 0 3 0.13 6(2) 1.70 61.34771 0.65229 3 3 0 11 0 3 0.13 7(1) 1.60 61.34771 0.65229 3 3 0 11 0 3 0.13 8(2) 1.60 61.34771 0.65229 3 3 0 11 0 3 0.13 9(1) 1.50 60.95497 1.04503 3 1 0 13 0 2 0.61 10(2) 1.50 60.95497 1.04503 3 1 0 13 0 2 0.61 11(1) 1.90 61.34771 0.65229 3 3 0 11 3 3 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 28.00000 Core 5.99995 ( 99.999% of 6) Valence Lewis 27.34776 ( 97.671% of 28) ================== ============================ Total Lewis 61.34771 ( 98.948% of 62) ----------------------------------------------------- Valence non-Lewis 0.64274 ( 1.037% of 62) Rydberg non-Lewis 0.00955 ( 0.015% of 62) ================== ============================ Total non-Lewis 0.65229 ( 1.052% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.82353) BD ( 1)Br 1 - F 2 ( 16.74%) 0.4092*Br 1 s( 2.94%)p33.03( 97.06%) -0.1020 -0.1378 -0.7056 -0.0458 0.3441 -0.5935 0.0000 0.0000 ( 83.26%) 0.9125* F 2 s( 6.83%)p13.62( 93.00%)d 0.03( 0.18%) 0.0000 -0.2612 0.0064 0.9643 0.0084 -0.0079 -0.0040 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0362 0.0207 2. (1.82353) BD ( 1)Br 1 - F 3 ( 16.74%) 0.4092*Br 1 s( 2.94%)p33.03( 97.06%) 0.1020 0.1378 -0.7056 -0.0458 -0.3441 0.5935 0.0000 0.0000 ( 83.26%) 0.9125* F 3 s( 6.83%)p13.62( 93.00%)d 0.03( 0.18%) 0.0000 0.2612 -0.0064 0.9643 0.0084 0.0080 0.0040 0.0000 0.0000 0.0046 0.0000 0.0000 0.0362 -0.0207 3. (1.86036) BD ( 1)Br 1 - F 4 ( 27.02%) 0.5198*Br 1 s( 5.86%)p16.05( 94.14%) 0.2282 -0.0811 0.0000 0.0000 -0.8304 -0.5018 0.0000 0.0000 ( 72.98%) 0.8543* F 4 s( 6.16%)p15.19( 93.59%)d 0.04( 0.25%) 0.0000 0.2482 0.0037 0.0000 0.0000 0.9674 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 -0.0244 4. (1.99999) CR ( 1) F 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 5. (1.99999) CR ( 1) F 3 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 6. (1.99998) CR ( 1) F 4 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 7. (1.99940) LP ( 1)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0289 8. (1.99788) LP ( 2)Br 1 s( 92.71%)p 0.08( 7.29%) 0.9628 -0.0024 0.0000 0.0000 0.2699 -0.0084 0.0000 0.0000 9. (1.99981) LP ( 1) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0036 0.0000 -0.0216 0.0027 0.0000 0.0000 10. (1.99963) LP ( 2) F 2 s( 91.22%)p 0.10( 8.78%)d 0.00( 0.00%) 0.0000 0.9551 0.0020 0.2577 -0.0076 -0.1460 0.0010 0.0000 0.0000 0.0031 0.0000 0.0000 0.0026 -0.0019 11. (1.93548) LP ( 3) F 2 s( 1.93%)p50.81( 98.01%)d 0.03( 0.06%) 0.0000 0.1389 0.0003 0.0458 -0.0005 0.9890 -0.0030 0.0000 0.0000 -0.0235 0.0000 0.0000 -0.0034 -0.0020 12. (1.99981) LP ( 1) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0036 0.0000 0.0216 0.0027 0.0000 0.0000 13. (1.99963) LP ( 2) F 3 s( 91.22%)p 0.10( 8.78%)d 0.00( 0.00%) 0.0000 0.9551 0.0020 -0.2577 0.0076 -0.1460 0.0010 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0026 -0.0019 14. (1.93548) LP ( 3) F 3 s( 1.93%)p50.82( 98.01%)d 0.03( 0.06%) 0.0000 0.1389 0.0003 -0.0458 0.0005 0.9890 -0.0030 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0034 -0.0020 15. (1.99998) LP ( 1) F 4 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 0.9997 -0.0016 0.0000 0.0000 0.0255 0.0000 0.0000 16. (1.99978) LP ( 2) F 4 s( 93.80%)p 0.07( 6.20%)d 0.00( 0.00%) 0.0000 0.9685 0.0004 0.0000 0.0000 -0.2488 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.0028 17. (1.97348) LP ( 3) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.9996 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0273 0.0000 0.0000 0.0000 0.0000 18. (0.00185) RY*( 1)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0648 0.9979 0.0000 0.0000 0.0000 0.0000 19. (0.00044) RY*( 2)Br 1 s( 95.55%)p 0.05( 4.45%) -0.0075 0.9775 0.0000 0.0000 0.0288 -0.2090 0.0000 0.0000 20. (0.00029) RY*( 3)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0289 0.9996 21. (0.00145) RY*( 1) F 2 s( 55.27%)p 0.79( 43.77%)d 0.02( 0.95%) 0.0000 0.0049 0.7434 -0.0056 0.6599 -0.0013 -0.0477 0.0000 0.0000 -0.0442 0.0000 0.0000 0.0797 -0.0352 22. (0.00026) RY*( 2) F 2 s( 0.02%)p99.99( 79.89%)d99.99( 20.09%) 0.0000 -0.0028 0.0132 0.0079 0.0104 -0.0061 0.8937 0.0000 0.0000 -0.4062 0.0000 0.0000 0.1515 0.1138 23. (0.00018) RY*( 3) F 2 s( 0.00%)p 1.00( 35.12%)d 1.85( 64.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 0.5923 0.0000 0.7970 -0.1165 0.0000 0.0000 24. (0.00007) RY*( 4) F 2 s( 0.06%)p99.99( 17.65%)d99.99( 82.29%) 25. (0.00004) RY*( 5) F 2 s( 0.00%)p 1.00( 64.05%)d 0.56( 35.95%) 26. (0.00001) RY*( 6) F 2 s( 44.23%)p 1.24( 54.66%)d 0.03( 1.11%) 27. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 28. (0.00001) RY*( 8) F 2 s( 0.41%)p 3.37( 1.38%)d99.99( 98.21%) 29. (0.00000) RY*( 9) F 2 s( 0.04%)p71.82( 2.86%)d99.99( 97.10%) 30. (0.00145) RY*( 1) F 3 s( 55.27%)p 0.79( 43.77%)d 0.02( 0.95%) 0.0000 0.0049 0.7434 0.0056 -0.6599 -0.0013 -0.0477 0.0000 0.0000 0.0442 0.0000 0.0000 0.0797 -0.0352 31. (0.00026) RY*( 2) F 3 s( 0.02%)p99.99( 79.89%)d99.99( 20.09%) 0.0000 -0.0028 0.0132 -0.0079 -0.0104 -0.0061 0.8937 0.0000 0.0000 0.4062 0.0000 0.0000 0.1515 0.1138 32. (0.00018) RY*( 3) F 3 s( 0.00%)p 1.00( 35.12%)d 1.85( 64.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.5923 0.0000 0.7970 0.1165 0.0000 0.0000 33. (0.00007) RY*( 4) F 3 s( 0.06%)p99.99( 17.65%)d99.99( 82.30%) 34. (0.00004) RY*( 5) F 3 s( 0.00%)p 1.00( 64.04%)d 0.56( 35.96%) 35. (0.00001) RY*( 6) F 3 s( 44.23%)p 1.24( 54.66%)d 0.03( 1.11%) 36. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 37. (0.00001) RY*( 8) F 3 s( 0.41%)p 3.37( 1.38%)d99.99( 98.21%) 38. (0.00000) RY*( 9) F 3 s( 0.04%)p71.86( 2.86%)d99.99( 97.10%) 39. (0.00159) RY*( 1) F 4 s( 66.45%)p 0.49( 32.55%)d 0.02( 1.00%) 0.0000 0.0049 0.8152 0.0000 0.0000 0.0002 -0.5705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0615 -0.0791 40. (0.00087) RY*( 2) F 4 s( 0.00%)p 1.00( 82.73%)d 0.21( 17.27%) 0.0000 0.0000 0.0000 -0.0084 0.9095 0.0000 0.0000 0.0000 0.0000 0.4156 0.0000 0.0000 0.0000 0.0000 41. (0.00026) RY*( 3) F 4 s( 0.00%)p 1.00( 20.20%)d 3.95( 79.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.4488 0.0000 0.0000 0.8933 0.0000 0.0000 42. (0.00009) RY*( 4) F 4 s( 0.00%)p 1.00( 17.35%)d 4.77( 82.65%) 43. (0.00008) RY*( 5) F 4 s( 0.30%)p10.76( 3.23%)d99.99( 96.47%) 44. (0.00001) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*( 7) F 4 s( 0.00%)p 1.00( 79.86%)d 0.25( 20.14%) 46. (0.00001) RY*( 8) F 4 s( 32.81%)p 1.96( 64.20%)d 0.09( 2.99%) 47. (0.00001) RY*( 9) F 4 s( 0.47%)p 0.52( 0.25%)d99.99( 99.28%) 48. (0.23435) BD*( 1)Br 1 - F 2 ( 83.26%) 0.9125*Br 1 s( 2.94%)p33.03( 97.06%) -0.1020 -0.1378 -0.7056 -0.0458 0.3441 -0.5935 0.0000 0.0000 ( 16.74%) -0.4092* F 2 s( 6.83%)p13.62( 93.00%)d 0.03( 0.18%) 0.0000 -0.2612 0.0064 0.9643 0.0084 -0.0079 -0.0040 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0362 0.0207 49. (0.23435) BD*( 1)Br 1 - F 3 ( 83.26%) 0.9125*Br 1 s( 2.94%)p33.03( 97.06%) 0.1020 0.1378 -0.7056 -0.0458 -0.3441 0.5935 0.0000 0.0000 ( 16.74%) -0.4092* F 3 s( 6.83%)p13.62( 93.00%)d 0.03( 0.18%) 0.0000 0.2612 -0.0064 0.9643 0.0084 0.0080 0.0040 0.0000 0.0000 0.0046 0.0000 0.0000 0.0362 -0.0207 50. (0.17404) BD*( 1)Br 1 - F 4 ( 72.98%) 0.8543*Br 1 s( 5.86%)p16.05( 94.14%) 0.2282 -0.0811 0.0000 0.0000 -0.8304 -0.5018 0.0000 0.0000 ( 27.02%) -0.5198* F 4 s( 6.16%)p15.19( 93.59%)d 0.04( 0.25%) 0.0000 0.2482 0.0037 0.0000 0.0000 0.9674 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 -0.0244 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Br 1 - F 2 90.0 354.3 90.0 18.4 24.1 90.0 179.3 5.0 2. BD ( 1)Br 1 - F 3 90.0 185.7 90.0 161.6 24.1 90.0 0.7 5.0 7. LP ( 1)Br 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) F 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 87.4 -- -- -- -- 12. LP ( 1) F 3 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 92.6 -- -- -- -- 15. LP ( 1) F 4 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 48. BD*( 1)Br 1 - F 2 90.0 354.3 90.0 18.4 24.1 90.0 179.3 5.0 49. BD*( 1)Br 1 - F 3 90.0 185.7 90.0 161.6 24.1 90.0 0.7 5.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Br 1 - F 2 / 19. RY*( 2)Br 1 44.22 17.68 0.826 1. BD ( 1)Br 1 - F 2 / 21. RY*( 1) F 2 0.88 2.08 0.040 1. BD ( 1)Br 1 - F 2 / 30. RY*( 1) F 3 0.68 2.08 0.035 1. BD ( 1)Br 1 - F 2 / 39. RY*( 1) F 4 10.52 2.04 0.137 1. BD ( 1)Br 1 - F 2 / 48. BD*( 1)Br 1 - F 2 34.89 0.80 0.151 1. BD ( 1)Br 1 - F 2 / 49. BD*( 1)Br 1 - F 3 140.04 0.80 0.303 1. BD ( 1)Br 1 - F 2 / 50. BD*( 1)Br 1 - F 4 73.18 0.51 0.173 2. BD ( 1)Br 1 - F 3 / 19. RY*( 2)Br 1 44.22 17.68 0.826 2. BD ( 1)Br 1 - F 3 / 21. RY*( 1) F 2 0.68 2.08 0.035 2. BD ( 1)Br 1 - F 3 / 30. RY*( 1) F 3 0.88 2.08 0.040 2. BD ( 1)Br 1 - F 3 / 39. RY*( 1) F 4 10.52 2.04 0.137 2. BD ( 1)Br 1 - F 3 / 48. BD*( 1)Br 1 - F 2 140.04 0.80 0.303 2. BD ( 1)Br 1 - F 3 / 49. BD*( 1)Br 1 - F 3 34.89 0.80 0.151 2. BD ( 1)Br 1 - F 3 / 50. BD*( 1)Br 1 - F 4 73.18 0.51 0.173 3. BD ( 1)Br 1 - F 4 / 19. RY*( 2)Br 1 55.73 17.78 0.921 3. BD ( 1)Br 1 - F 4 / 21. RY*( 1) F 2 0.63 2.19 0.034 3. BD ( 1)Br 1 - F 4 / 30. RY*( 1) F 3 0.63 2.19 0.034 3. BD ( 1)Br 1 - F 4 / 39. RY*( 1) F 4 9.08 2.15 0.129 3. BD ( 1)Br 1 - F 4 / 48. BD*( 1)Br 1 - F 2 111.22 0.91 0.291 3. BD ( 1)Br 1 - F 4 / 49. BD*( 1)Br 1 - F 3 111.22 0.91 0.291 3. BD ( 1)Br 1 - F 4 / 50. BD*( 1)Br 1 - F 4 21.36 0.62 0.104 4. CR ( 1) F 2 / 49. BD*( 1)Br 1 - F 3 1.32 24.83 0.172 5. CR ( 1) F 3 / 48. BD*( 1)Br 1 - F 2 1.32 24.83 0.172 6. CR ( 1) F 4 / 48. BD*( 1)Br 1 - F 2 0.90 24.88 0.142 6. CR ( 1) F 4 / 49. BD*( 1)Br 1 - F 3 0.90 24.88 0.142 8. LP ( 2)Br 1 / 21. RY*( 1) F 2 1.22 2.42 0.048 8. LP ( 2)Br 1 / 30. RY*( 1) F 3 1.22 2.42 0.048 8. LP ( 2)Br 1 / 50. BD*( 1)Br 1 - F 4 1.51 0.85 0.033 10. LP ( 2) F 2 / 18. RY*( 1)Br 1 0.50 1.69 0.026 10. LP ( 2) F 2 / 49. BD*( 1)Br 1 - F 3 4.96 1.49 0.082 10. LP ( 2) F 2 / 50. BD*( 1)Br 1 - F 4 0.63 1.20 0.026 11. LP ( 3) F 2 / 49. BD*( 1)Br 1 - F 3 3.56 0.72 0.047 11. LP ( 3) F 2 / 50. BD*( 1)Br 1 - F 4 1.87 0.43 0.026 13. LP ( 2) F 3 / 18. RY*( 1)Br 1 0.50 1.69 0.026 13. LP ( 2) F 3 / 48. BD*( 1)Br 1 - F 2 4.96 1.49 0.082 13. LP ( 2) F 3 / 50. BD*( 1)Br 1 - F 4 0.63 1.20 0.026 14. LP ( 3) F 3 / 48. BD*( 1)Br 1 - F 2 3.56 0.72 0.047 14. LP ( 3) F 3 / 50. BD*( 1)Br 1 - F 4 1.87 0.43 0.026 16. LP ( 2) F 4 / 48. BD*( 1)Br 1 - F 2 2.87 1.58 0.064 16. LP ( 2) F 4 / 49. BD*( 1)Br 1 - F 3 2.87 1.58 0.064 17. LP ( 3) F 4 / 48. BD*( 1)Br 1 - F 2 1.69 0.76 0.034 17. LP ( 3) F 4 / 49. BD*( 1)Br 1 - F 3 1.69 0.76 0.034 48. BD*( 1)Br 1 - F 2 / 18. RY*( 1)Br 1 1.09 0.21 0.039 48. BD*( 1)Br 1 - F 2 / 19. RY*( 2)Br 1 45.10 16.88 2.273 48. BD*( 1)Br 1 - F 2 / 21. RY*( 1) F 2 3.41 1.28 0.172 48. BD*( 1)Br 1 - F 2 / 30. RY*( 1) F 3 1.11 1.28 0.098 48. BD*( 1)Br 1 - F 2 / 39. RY*( 1) F 4 11.69 1.24 0.313 49. BD*( 1)Br 1 - F 3 / 18. RY*( 1)Br 1 1.09 0.21 0.039 49. BD*( 1)Br 1 - F 3 / 19. RY*( 2)Br 1 45.10 16.88 2.273 49. BD*( 1)Br 1 - F 3 / 21. RY*( 1) F 2 1.11 1.28 0.098 49. BD*( 1)Br 1 - F 3 / 30. RY*( 1) F 3 3.41 1.28 0.172 49. BD*( 1)Br 1 - F 3 / 39. RY*( 1) F 4 11.69 1.24 0.313 50. BD*( 1)Br 1 - F 4 / 19. RY*( 2)Br 1 6.39 17.16 1.001 50. BD*( 1)Br 1 - F 4 / 48. BD*( 1)Br 1 - F 2 75.75 0.29 0.291 50. BD*( 1)Br 1 - F 4 / 49. BD*( 1)Br 1 - F 3 75.75 0.29 0.291 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Br) 1. BD ( 1)Br 1 - F 2 1.82353 -0.48171 49(g),50(g),19(g),48(g) 39(v),21(g),30(v) 2. BD ( 1)Br 1 - F 3 1.82353 -0.48172 48(g),50(g),19(g),49(g) 39(v),30(g),21(v) 3. BD ( 1)Br 1 - F 4 1.86036 -0.58809 48(g),49(g),19(g),50(g) 39(g),21(v),30(v) 4. CR ( 1) F 2 1.99999 -24.50781 49(v) 5. CR ( 1) F 3 1.99999 -24.50781 48(v) 6. CR ( 1) F 4 1.99998 -24.56162 48(v),49(v) 7. LP ( 1)Br 1 1.99940 -0.41753 8. LP ( 2)Br 1 1.99788 -0.81894 50(g),21(v),30(v) 9. LP ( 1) F 2 1.99981 -0.38639 10. LP ( 2) F 2 1.99963 -1.16853 49(v),50(v),18(v) 11. LP ( 3) F 2 1.93548 -0.40233 49(v),50(v) 12. LP ( 1) F 3 1.99981 -0.38639 13. LP ( 2) F 3 1.99963 -1.16853 48(v),50(v),18(v) 14. LP ( 3) F 3 1.93548 -0.40233 48(v),50(v) 15. LP ( 1) F 4 1.99998 -0.44374 16. LP ( 2) F 4 1.99978 -1.25881 48(v),49(v) 17. LP ( 3) F 4 1.97348 -0.44107 49(v),48(v) 18. RY*( 1)Br 1 0.00185 0.52501 19. RY*( 2)Br 1 0.00044 17.19488 20. RY*( 3)Br 1 0.00029 0.42937 21. RY*( 1) F 2 0.00145 1.59798 22. RY*( 2) F 2 0.00026 1.35273 23. RY*( 3) F 2 0.00018 1.60910 24. RY*( 4) F 2 0.00007 1.72404 25. RY*( 5) F 2 0.00004 1.40969 26. RY*( 6) F 2 0.00001 1.31714 27. RY*( 7) F 2 0.00000 1.84524 28. RY*( 8) F 2 0.00001 1.87647 29. RY*( 9) F 2 0.00000 1.84655 30. RY*( 1) F 3 0.00145 1.59798 31. RY*( 2) F 3 0.00026 1.35272 32. RY*( 3) F 3 0.00018 1.60908 33. RY*( 4) F 3 0.00007 1.72406 34. RY*( 5) F 3 0.00004 1.40970 35. RY*( 6) F 3 0.00001 1.31714 36. RY*( 7) F 3 0.00000 1.84523 37. RY*( 8) F 3 0.00001 1.87647 38. RY*( 9) F 3 0.00000 1.84655 39. RY*( 1) F 4 0.00159 1.55919 40. RY*( 2) F 4 0.00087 1.31085 41. RY*( 3) F 4 0.00026 1.64676 42. RY*( 4) F 4 0.00009 1.66349 43. RY*( 5) F 4 0.00008 1.81188 44. RY*( 6) F 4 0.00001 1.80619 45. RY*( 7) F 4 0.00000 1.26114 46. RY*( 8) F 4 0.00001 1.28885 47. RY*( 9) F 4 0.00001 1.82360 48. BD*( 1)Br 1 - F 2 0.23435 0.31942 49(g),19(g),50(g),39(v) 21(g),30(v),18(g) 49. BD*( 1)Br 1 - F 3 0.23435 0.31942 48(g),19(g),50(g),39(v) 30(g),21(v),18(g) 50. BD*( 1)Br 1 - F 4 0.17404 0.03249 48(g),49(g),19(g) ------------------------------- Total Lewis 61.34771 ( 98.9479%) Valence non-Lewis 0.64274 ( 1.0367%) Rydberg non-Lewis 0.00955 ( 0.0154%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP48|SP|RB3LYP|Gen|Br1F3|YTW08|08-Feb-2011|0||# b3lyp/g en pop=(nbo,full,full) geom=connectivity gfinput pseudo=cards||Title C ard Required||0,1|Br,0,0.,0.31546602,0.|F,0,1.85891514,0.12915901,0.|F ,0,-1.85890114,0.12912301,0.|F,0,-0.000014,-1.48509311,0.||Version=IA3 2W-G09RevB.01|State=1-A'|HF=-312.4504675|RMSD=8.719e-009|Dipole=-0.000 0087,0.7386762,0.|Quadrupole=-4.5091506,2.4349636,2.074187,-0.0000761, 0.,0.|PG=CS [SG(Br1F3)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 08 05:42:33 2011.