Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4952. 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. 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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 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: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2013 ****************************************** %chk=H:\Comp lab - inorganic\Part 2\SB_4_MO.chk Default route: MaxDisk=10GB -------------------------------------------- # b3lyp/gen pop=(nbo,full) geom=connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- Isomer 4 MO computation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62239 0. Al 0. -1.62239 0. Cl 1.83588 2.62956 0. Cl 0. 0. 1.62783 Cl 0. 0. -1.62783 Br -1.97409 2.75208 0. Br 1.97409 -2.75208 0. Cl -1.83588 -2.62956 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622388 0.000000 2 13 0 0.000000 -1.622388 0.000000 3 17 0 1.835878 2.629558 0.000000 4 17 0 0.000000 0.000000 1.627835 5 17 0 0.000000 0.000000 -1.627835 6 35 0 -1.974094 2.752077 0.000000 7 35 0 1.974094 -2.752077 0.000000 8 17 0 -1.835878 -2.629558 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244776 0.000000 3 Cl 2.094001 4.631360 0.000000 4 Cl 2.298258 2.298258 3.596508 0.000000 5 Cl 2.298258 2.298258 3.596508 3.255670 0.000000 6 Br 2.274477 4.799270 3.811941 3.757768 3.757768 7 Br 4.799270 2.274477 5.383410 3.757768 3.757768 8 Cl 4.631360 2.094001 6.414055 3.596508 3.596508 6 7 8 6 Br 0.000000 7 Br 6.773765 0.000000 8 Cl 5.383410 3.811941 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622388 0.000000 2 13 0 0.000000 -1.622388 0.000000 3 17 0 1.835878 2.629558 0.000000 4 17 0 0.000000 0.000000 1.627835 5 17 0 0.000000 0.000000 -1.627835 6 35 0 -1.974094 2.752077 0.000000 7 35 0 1.974094 -2.752077 0.000000 8 17 0 -1.835878 -2.629558 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237708 0.2263900 0.1891466 General basis read from cards: (5D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1659.2969775858 Hartrees. Warning! Br atom 6 has 35 valence electrons but only 8 basis functions. This is less than a minimal basis set! Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 has 35 valence electrons but only 8 basis functions. This is less than a minimal basis set! Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 124 RedAO= T EigKep= 5.61D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) Virtual (AG) (BG) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3049.01487522 A.U. after 26 cycles NFock= 26 Conv=0.36D-08 -V/T= 2.2706 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AG) (BU) (BU) Virtual (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -100.22597-100.22597-100.11530-100.11528 -54.38192 Alpha occ. eigenvalues -- -54.38190 -51.26883 -50.91372 -12.21378 -12.20081 Alpha occ. eigenvalues -- -11.65919 -11.64294 -11.63416 -11.62889 -11.35101 Alpha occ. eigenvalues -- -11.34609 -8.16432 -8.16430 -8.08619 -8.08612 Alpha occ. eigenvalues -- -5.92281 -5.92280 -5.92271 -5.92271 -5.91421 Alpha occ. eigenvalues -- -5.91421 -5.84745 -5.84743 -5.84454 -5.84452 Alpha occ. eigenvalues -- -5.82665 -5.82662 -2.97258 -2.97222 -2.71427 Alpha occ. eigenvalues -- -2.71422 -2.63593 -2.58625 -2.55479 -2.54381 Alpha occ. eigenvalues -- -1.44409 -1.44114 -1.21527 -1.21509 -1.21236 Alpha occ. eigenvalues -- -1.21214 -1.08628 -1.05279 -0.98036 -0.88351 Alpha occ. eigenvalues -- -0.17764 0.03815 0.11534 0.15369 0.33831 Alpha occ. eigenvalues -- 0.41776 0.42871 0.43454 0.44216 0.44896 Alpha occ. eigenvalues -- 0.45247 0.50142 0.72453 0.73680 0.77642 Alpha occ. eigenvalues -- 0.79284 0.81487 0.83434 0.83479 0.86390 Alpha occ. eigenvalues -- 0.86410 0.86562 0.88309 0.88741 0.90899 Alpha occ. eigenvalues -- 0.94600 1.19837 1.20999 1.34266 1.35505 Alpha occ. eigenvalues -- 1.37286 1.39504 Alpha virt. eigenvalues -- 1.41490 1.42875 1.45736 1.47183 1.47385 Alpha virt. eigenvalues -- 1.48765 1.49603 1.50086 1.55040 1.55364 Alpha virt. eigenvalues -- 1.56167 1.57992 1.59421 1.64640 1.68178 Alpha virt. eigenvalues -- 1.68923 1.69963 1.72183 1.75492 1.82774 Alpha virt. eigenvalues -- 1.83135 1.85643 2.10096 2.10291 2.10393 Alpha virt. eigenvalues -- 2.10435 2.12969 2.13350 2.13951 2.13988 Alpha virt. eigenvalues -- 2.14988 2.19737 2.22014 2.22352 2.23499 Alpha virt. eigenvalues -- 2.23656 2.34671 2.34881 2.35829 2.44985 Alpha virt. eigenvalues -- 2.52627 2.52655 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (AU)--O (AG)--O Eigenvalues -- -100.22597-100.22597-100.11530-100.11528 -54.38192 1 1 Al 1S 0.00000 0.00000 -0.00001 0.00000 0.70506 2 2S 0.00000 0.00003 0.00005 0.00000 0.00807 3 2PX -0.00001 -0.00001 0.00000 0.00000 -0.00020 4 2PY 0.00000 -0.00002 -0.00004 0.00000 0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00008 0.00010 -0.00033 0.00000 -0.00335 7 3PX -0.00018 -0.00024 -0.00005 0.00000 0.00003 8 3PY -0.00015 -0.00006 0.00057 0.00000 0.00034 9 3PZ 0.00000 0.00000 0.00000 -0.00031 0.00000 10 4S -0.00135 -0.00233 -0.00162 0.00000 -0.00076 11 4PX -0.00125 -0.00074 -0.00018 0.00000 0.00044 12 4PY -0.00016 0.00039 0.00084 0.00000 0.00026 13 4PZ 0.00000 0.00000 0.00000 -0.00062 0.00000 14 5D 0 0.00001 0.00000 -0.00002 0.00000 0.00020 15 5D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00016 0.00000 17 5D+2 0.00000 0.00002 0.00013 0.00000 0.00004 18 5D-2 -0.00001 -0.00001 -0.00001 0.00000 0.00004 19 2 Al 1S 0.00000 0.00000 -0.00001 0.00000 0.70506 20 2S 0.00000 -0.00003 0.00005 0.00000 0.00807 21 2PX 0.00001 -0.00001 0.00000 0.00000 0.00020 22 2PY 0.00000 -0.00002 0.00004 0.00000 -0.00007 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00008 -0.00010 -0.00033 0.00000 -0.00335 25 3PX 0.00018 -0.00024 0.00005 0.00000 -0.00003 26 3PY 0.00015 -0.00006 -0.00057 0.00000 -0.00034 27 3PZ 0.00000 0.00000 0.00000 -0.00031 0.00000 28 4S -0.00135 0.00233 -0.00162 0.00000 -0.00076 29 4PX 0.00125 -0.00074 0.00018 0.00000 -0.00044 30 4PY 0.00016 0.00039 -0.00084 0.00000 -0.00026 31 4PZ 0.00000 0.00000 0.00000 -0.00062 0.00000 32 5D 0 0.00001 0.00000 -0.00002 0.00000 0.00020 33 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.00016 0.00000 35 5D+2 0.00000 -0.00002 0.00013 0.00000 0.00004 36 5D-2 -0.00001 0.00001 -0.00001 0.00000 0.00004 37 3 Cl 1S 0.70461 0.70461 -0.00006 0.00000 0.00000 38 2S 0.00898 0.00898 -0.00001 0.00000 -0.00004 39 2PX -0.00007 -0.00007 0.00001 0.00000 0.00002 40 2PY -0.00003 -0.00003 -0.00001 0.00000 0.00002 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00373 -0.00363 -0.00018 0.00000 -0.00021 43 3PX 0.00016 0.00014 -0.00003 0.00000 -0.00007 44 3PY 0.00011 0.00013 0.00005 0.00000 -0.00006 45 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4S 0.00348 0.00323 0.00052 0.00000 0.00073 47 4PX -0.00062 -0.00056 0.00000 0.00000 -0.00052 48 4PY -0.00045 -0.00051 -0.00032 0.00000 -0.00028 49 4PZ 0.00000 0.00000 0.00000 0.00016 0.00000 50 5D 0 -0.00002 -0.00002 -0.00001 0.00000 -0.00010 51 5D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00002 0.00001 -0.00003 0.00000 0.00008 54 5D-2 0.00004 0.00004 0.00002 0.00000 0.00014 55 4 Cl 1S 0.00005 0.00000 0.70459 0.70460 -0.00003 56 2S -0.00002 0.00000 0.00898 0.00901 -0.00009 57 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 59 2PZ 0.00001 0.00000 -0.00002 -0.00002 0.00000 60 3S -0.00020 0.00000 -0.00406 -0.00366 -0.00101 61 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 63 3PZ -0.00004 0.00000 0.00019 0.00015 0.00009 64 4S 0.00069 0.00000 0.00435 0.00299 0.00257 65 4PX 0.00000 0.00030 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00052 0.00000 0.00000 0.00000 67 4PZ -0.00006 0.00000 -0.00108 -0.00054 -0.00121 68 5D 0 0.00000 0.00000 0.00005 0.00003 0.00011 69 5D+1 0.00000 -0.00003 0.00000 0.00000 0.00000 70 5D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 71 5D+2 -0.00001 0.00000 -0.00004 -0.00006 -0.00014 72 5D-2 0.00004 0.00000 0.00001 0.00000 -0.00002 73 5 Cl 1S 0.00005 0.00000 0.70459 -0.70460 -0.00003 74 2S -0.00002 0.00000 0.00898 -0.00901 -0.00009 75 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 77 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00000 78 3S -0.00020 0.00000 -0.00406 0.00366 -0.00101 79 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 81 3PZ 0.00004 0.00000 -0.00019 0.00015 -0.00009 82 4S 0.00069 0.00000 0.00435 -0.00299 0.00257 83 4PX 0.00000 0.00030 0.00000 0.00000 0.00000 84 4PY 0.00000 0.00052 0.00000 0.00000 0.00000 85 4PZ 0.00006 0.00000 0.00108 -0.00054 0.00121 86 5D 0 0.00000 0.00000 0.00005 -0.00003 0.00011 87 5D+1 0.00000 0.00003 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00003 0.00000 0.00000 0.00000 89 5D+2 -0.00001 0.00000 -0.00004 0.00006 -0.00014 90 5D-2 0.00004 0.00000 0.00001 0.00000 -0.00002 91 6 Br 1S 0.00004 -0.00004 -0.00007 0.00000 -0.00161 92 2S -0.00017 0.00012 0.00018 0.00000 0.00230 93 3PX -0.00004 -0.00004 0.00004 0.00000 0.00001 94 3PY -0.00002 -0.00004 0.00006 0.00000 0.00002 95 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 96 4PX 0.00016 0.00016 -0.00005 0.00000 0.00064 97 4PY 0.00011 0.00005 -0.00025 0.00000 -0.00050 98 4PZ 0.00000 0.00000 0.00000 0.00017 0.00000 99 7 Br 1S 0.00004 0.00004 -0.00007 0.00000 -0.00161 100 2S -0.00017 -0.00012 0.00018 0.00000 0.00230 101 3PX 0.00004 -0.00004 -0.00004 0.00000 -0.00001 102 3PY 0.00002 -0.00004 -0.00006 0.00000 -0.00002 103 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 104 4PX -0.00016 0.00016 0.00005 0.00000 -0.00064 105 4PY -0.00011 0.00005 0.00025 0.00000 0.00050 106 4PZ 0.00000 0.00000 0.00000 0.00017 0.00000 107 8 Cl 1S 0.70461 -0.70461 -0.00006 0.00000 0.00000 108 2S 0.00898 -0.00898 -0.00001 0.00000 -0.00004 109 2PX 0.00007 -0.00007 -0.00001 0.00000 -0.00002 110 2PY 0.00003 -0.00003 0.00001 0.00000 -0.00002 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00373 0.00363 -0.00018 0.00000 -0.00021 113 3PX -0.00016 0.00014 0.00003 0.00000 0.00007 114 3PY -0.00011 0.00013 -0.00005 0.00000 0.00006 115 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 116 4S 0.00348 -0.00323 0.00052 0.00000 0.00073 117 4PX 0.00062 -0.00056 0.00000 0.00000 0.00052 118 4PY 0.00045 -0.00051 0.00032 0.00000 0.00028 119 4PZ 0.00000 0.00000 0.00000 0.00016 0.00000 120 5D 0 -0.00002 0.00002 -0.00001 0.00000 -0.00010 121 5D+1 0.00000 0.00000 0.00000 0.00002 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00002 -0.00001 -0.00003 0.00000 0.00008 124 5D-2 0.00004 -0.00004 0.00002 0.00000 0.00014 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -54.38190 -51.26883 -50.91372 -12.21378 -12.20081 1 1 Al 1S 0.70507 -0.00321 -0.00293 -0.00068 0.00046 2 2S 0.00812 0.01803 0.03758 0.00313 -0.01382 3 2PX -0.00020 -0.01051 -0.01343 -0.00286 0.00360 4 2PY 0.00012 0.00552 0.00590 0.00193 -0.00141 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00261 -0.02312 0.07278 -0.02075 -0.03256 7 3PX 0.00004 0.10510 0.12490 0.05000 -0.05595 8 3PY -0.00025 -0.06030 -0.06740 -0.03356 0.03252 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00209 -0.33858 -0.98738 -0.17955 0.53425 11 4PX 0.00022 0.50520 0.27190 0.22416 -0.12063 12 4PY 0.00071 -0.09257 0.21280 -0.02973 -0.15104 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00017 0.04772 0.04485 0.01359 -0.01408 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 -0.00013 -0.02999 -0.03287 -0.00805 0.00692 18 5D-2 0.00001 0.08243 0.07061 0.02471 -0.02074 19 2 Al 1S -0.70507 -0.00321 0.00293 -0.00068 -0.00046 20 2S -0.00812 0.01803 -0.03758 0.00313 0.01382 21 2PX -0.00020 0.01051 -0.01343 0.00286 0.00360 22 2PY 0.00012 -0.00552 0.00590 -0.00193 -0.00141 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00261 -0.02312 -0.07278 -0.02075 0.03256 25 3PX 0.00004 -0.10510 0.12490 -0.05000 -0.05595 26 3PY -0.00025 0.06030 -0.06740 0.03356 0.03252 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4S 0.00209 -0.33858 0.98738 -0.17955 -0.53425 29 4PX 0.00022 -0.50520 0.27190 -0.22416 -0.12063 30 4PY 0.00071 0.09257 0.21280 0.02973 -0.15104 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5D 0 -0.00017 0.04772 -0.04485 0.01359 0.01408 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00013 -0.02999 0.03287 -0.00805 -0.00692 36 5D-2 -0.00001 0.08243 -0.07061 0.02471 0.02074 37 3 Cl 1S -0.00001 0.00122 -0.00124 0.00044 0.00051 38 2S -0.00005 0.00313 -0.00147 0.00114 0.00114 39 2PX 0.00002 -0.00457 -0.00518 -0.00140 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0.00000 0.00000 1.55865 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00882 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00079 122 5D-1 0.00000 0.00105 123 5D+2 0.00000 0.00000 0.01377 124 5D-2 0.00000 0.00000 0.00000 0.01786 Gross orbital populations: 1 1 1 Al 1S 1.99988 2 2S 1.99700 3 2PX 1.99355 4 2PY 1.99219 5 2PZ 1.99265 6 3S 1.65686 7 3PX 1.12229 8 3PY 1.04301 9 3PZ 0.99060 10 4S 2.88062 11 4PX 2.43941 12 4PY 2.33899 13 4PZ 2.45069 14 5D 0 0.75861 15 5D+1 0.74808 16 5D-1 0.31833 17 5D+2 1.09209 18 5D-2 1.05314 19 2 Al 1S 1.99988 20 2S 1.99700 21 2PX 1.99355 22 2PY 1.99219 23 2PZ 1.99265 24 3S 1.65686 25 3PX 1.12229 26 3PY 1.04301 27 3PZ 0.99060 28 4S 2.88062 29 4PX 2.43941 30 4PY 2.33899 31 4PZ 2.45069 32 5D 0 0.75861 33 5D+1 0.74808 34 5D-1 0.31833 35 5D+2 1.09209 36 5D-2 1.05314 37 3 Cl 1S 1.99967 38 2S 1.99821 39 2PX 1.99168 40 2PY 1.99018 41 2PZ 1.98911 42 3S 1.28484 43 3PX 1.19106 44 3PY 1.04821 45 3PZ 0.93758 46 4S 0.10924 47 4PX 1.67725 48 4PY 1.14151 49 4PZ 0.99059 50 5D 0 0.02209 51 5D+1 0.00028 52 5D-1 0.00125 53 5D+2 0.03074 54 5D-2 0.03744 55 4 Cl 1S 1.99960 56 2S 1.99692 57 2PX 1.99508 58 2PY 1.98987 59 2PZ 1.98726 60 3S 1.12014 61 3PX 1.54269 62 3PY 1.09589 63 3PZ 0.82321 64 4S 0.36353 65 4PX 1.56756 66 4PY 0.89876 67 4PZ 1.22313 68 5D 0 0.00369 69 5D+1 0.00479 70 5D-1 0.04928 71 5D+2 0.01859 72 5D-2 0.00067 73 5 Cl 1S 1.99960 74 2S 1.99692 75 2PX 1.99508 76 2PY 1.98987 77 2PZ 1.98726 78 3S 1.12014 79 3PX 1.54269 80 3PY 1.09589 81 3PZ 0.82321 82 4S 0.36353 83 4PX 1.56756 84 4PY 0.89876 85 4PZ 1.22313 86 5D 0 0.00369 87 5D+1 0.00479 88 5D-1 0.04928 89 5D+2 0.01859 90 5D-2 0.00067 91 6 Br 1S 2.00012 92 2S 2.00179 93 3PX 2.00109 94 3PY 2.00045 95 3PZ 2.00025 96 4PX 2.00469 97 4PY 1.99996 98 4PZ 2.00205 99 7 Br 1S 2.00012 100 2S 2.00179 101 3PX 2.00109 102 3PY 2.00045 103 3PZ 2.00025 104 4PX 2.00469 105 4PY 1.99996 106 4PZ 2.00205 107 8 Cl 1S 1.99967 108 2S 1.99821 109 2PX 1.99168 110 2PY 1.99018 111 2PZ 1.98911 112 3S 1.28484 113 3PX 1.19106 114 3PY 1.04821 115 3PZ 0.93758 116 4S 0.10924 117 4PX 1.67725 118 4PY 1.14151 119 4PZ 0.99059 120 5D 0 0.02209 121 5D+1 0.00028 122 5D-1 0.00125 123 5D+2 0.03074 124 5D-2 0.03744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 156.775109 -81.599833 -16.756608 -10.152055 -10.152055 -12.890465 2 Al -81.599833 156.775109 2.180383 -10.152055 -10.152055 1.463517 3 Cl -16.756608 2.180383 31.437417 0.664477 0.664477 0.262342 4 Cl -10.152055 -10.152055 0.664477 35.294923 1.424580 0.468158 5 Cl -10.152055 -10.152055 0.664477 1.424580 35.294923 0.468158 6 Br -12.890465 1.463517 0.262342 0.468158 0.468158 26.249761 7 Br 1.463517 -12.890465 -0.010940 0.468158 0.468158 -0.000128 8 Cl 2.180383 -16.756608 -0.000607 0.664477 0.664477 -0.010940 7 8 1 Al 1.463517 2.180383 2 Al -12.890465 -16.756608 3 Cl -0.010940 -0.000607 4 Cl 0.468158 0.664477 5 Cl 0.468158 0.664477 6 Br -0.000128 -0.010940 7 Br 26.249761 0.262342 8 Cl 0.262342 31.437417 Mulliken charges: 1 1 Al -15.867993 2 Al -15.867993 3 Cl -1.440941 4 Cl -1.680663 5 Cl -1.680663 6 Br 18.989596 7 Br 18.989596 8 Cl -1.440941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -15.867993 2 Al -15.867993 3 Cl -1.440941 4 Cl -1.680663 5 Cl -1.680663 6 Br 18.989596 7 Br 18.989596 8 Cl -1.440941 Electronic spatial extent (au): = 5036.9187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.3941 YY= 84.9212 ZZ= -592.2320 XY= -1017.9510 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 189.3663 YY= 243.8934 ZZ= -433.2597 XY= -1017.9510 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4188.3617 YYYY= -9438.3991 ZZZZ= -3402.5333 XXXY= -3080.8680 XXXZ= 0.0000 YYYX= -6905.8799 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= 301.0358 XXZZ= -1470.3424 YYZZ= -3297.7781 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 338.9291 N-N= 1.659296977586D+03 E-N=-1.007714176984D+04 KE= 2.399728385326D+03 Symmetry AG KE= 1.032379134861D+03 Symmetry BG KE= 1.670503672742D+02 Symmetry AU KE= 4.384120039712D+02 Symmetry BU KE= 7.618868792193D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -100.225974 137.059633 2 (BU)--O -100.225967 137.060580 3 (AG)--O -100.115297 137.053546 4 (AU)--O -100.115276 137.056642 5 (AG)--O -54.381920 79.201833 6 (BU)--O -54.381904 79.203731 7 (AG)--O -51.268833 4.160235 8 (BU)--O -50.913718 4.162439 9 (AG)--O -12.213783 1.012743 10 (BU)--O -12.200805 1.018154 11 (BU)--O -11.659187 1.382975 12 (AG)--O -11.642943 1.375926 13 (BG)--O -11.634161 1.369042 14 (AU)--O -11.628889 1.366754 15 (AG)--O -11.351014 1.268879 16 (BU)--O -11.346091 1.264069 17 (AG)--O -8.164319 21.699148 18 (BU)--O -8.164299 21.701677 19 (AG)--O -8.086185 21.674666 20 (AU)--O -8.086123 21.682569 21 (BU)--O -5.922812 20.530194 22 (AG)--O -5.922803 20.531803 23 (BG)--O -5.922711 20.536455 24 (AU)--O -5.922708 20.536850 25 (BU)--O -5.914213 20.540179 26 (AG)--O -5.914211 20.540434 27 (AU)--O -5.847445 20.509603 28 (AG)--O -5.847431 20.513003 29 (BU)--O -5.844545 20.507857 30 (BG)--O -5.844518 20.512289 31 (BU)--O -5.826651 20.515970 32 (BG)--O -5.826622 20.520586 33 (AG)--O -2.972576 0.501668 34 (BU)--O -2.972216 0.504953 35 (BU)--O -2.714274 10.321098 36 (AG)--O -2.714223 10.331373 37 (BU)--O -2.635930 0.593014 38 (AG)--O -2.586247 0.551845 39 (BG)--O -2.554791 0.527415 40 (AU)--O -2.543815 0.523081 41 (BU)--O -1.444088 4.635784 42 (AG)--O -1.441142 4.698363 43 (AG)--O -1.215270 9.448403 44 (BU)--O -1.215088 9.455497 45 (BG)--O -1.212360 9.473690 46 (AU)--O -1.212144 9.483554 47 (AG)--O -1.086277 2.689481 48 (BU)--O -1.052794 5.990807 49 (AG)--O -0.980356 4.968933 50 (BU)--O -0.883514 1.754223 51 (BU)--O -0.177636 0.509303 52 (AG)--O 0.038151 0.923730 53 (BG)--O 0.115341 0.993824 54 (AU)--O 0.153694 1.162997 55 (BU)--O 0.338306 1.609821 56 (AG)--O 0.417755 2.567516 57 (BU)--O 0.428707 2.707263 58 (AG)--O 0.434538 1.206265 59 (BG)--O 0.442160 1.029824 60 (AG)--O 0.448964 2.705753 61 (AU)--O 0.452470 2.579924 62 (AU)--O 0.501416 0.944953 63 (BU)--O 0.724534 0.976664 64 (BG)--O 0.736796 0.993848 65 (BU)--O 0.776421 0.984689 66 (AG)--O 0.792843 1.455317 67 (AG)--O 0.814865 1.392134 68 (BU)--O 0.834344 1.517491 69 (AG)--O 0.834785 0.658694 70 (AU)--O 0.863895 1.633638 71 (BU)--O 0.864095 1.495937 72 (BG)--O 0.865617 1.643928 73 (AG)--O 0.883086 1.789544 74 (AU)--O 0.887413 1.725437 75 (BG)--O 0.908994 1.809978 76 (BU)--O 0.946001 1.778028 77 (BU)--O 1.198366 1.799708 78 (AG)--O 1.209989 1.914548 79 (BG)--O 1.342658 4.114306 80 (AG)--O 1.355051 2.294151 81 (BU)--O 1.372859 2.722661 82 (BU)--O 1.395040 3.698672 83 (AG)--V 1.414898 2.006579 84 (AU)--V 1.428755 2.689025 85 (AG)--V 1.457364 2.997116 86 (BU)--V 1.471829 2.515561 87 (BG)--V 1.473852 1.324700 88 (AU)--V 1.487654 1.894197 89 (AG)--V 1.496034 3.222001 90 (BU)--V 1.500861 2.567296 91 (BG)--V 1.550400 2.476813 92 (AG)--V 1.553639 2.956807 93 (AU)--V 1.561675 3.519703 94 (BU)--V 1.579920 2.389161 95 (BG)--V 1.594207 2.896400 96 (BU)--V 1.646399 2.631380 97 (AU)--V 1.681782 2.870422 98 (AG)--V 1.689234 2.528901 99 (BG)--V 1.699631 3.576588 100 (AU)--V 1.721829 3.017422 101 (BU)--V 1.754919 3.636154 102 (AG)--V 1.827741 3.438801 103 (AG)--V 1.831346 3.902774 104 (BU)--V 1.856429 3.553507 105 (AG)--V 2.100965 2.628383 106 (AU)--V 2.102906 2.635047 107 (BU)--V 2.103930 2.635315 108 (BG)--V 2.104353 2.640097 109 (AU)--V 2.129685 2.659816 110 (BG)--V 2.133504 2.639781 111 (BU)--V 2.139509 2.670432 112 (AG)--V 2.139877 2.659703 113 (AU)--V 2.149876 2.658984 114 (AG)--V 2.197374 2.721050 115 (BG)--V 2.220140 2.718061 116 (BU)--V 2.223518 2.767710 117 (AG)--V 2.234994 2.754642 118 (AU)--V 2.236564 2.736630 119 (AG)--V 2.346711 3.163015 120 (BU)--V 2.348812 3.041698 121 (AU)--V 2.358289 2.946927 122 (BG)--V 2.449846 3.042250 123 (AG)--V 2.526272 3.260049 124 (BU)--V 2.526553 3.275811 Total kinetic energy from orbitals= 2.399728385326D+03 ******************************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: Isomer 4 MO computation Storage needed: 46708 in NPA, 61958 in NBO ( 268435056 available) Subroutine NAOANL could not find a S-type core orbital on atom Br 6. ICORE : 3 2 1 0 M : 3 LA : 1 Error Error termination via Lnk1e in C:\G09W\l607.exe at Thu Nov 21 18:34:14 2013. Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1