Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11896. 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: EM64W-G09RevD.01 13-Apr-2013 24-May-2019 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pop=full pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --- lol --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.49276 Cl 0. 1.70113 -1.72388 Cl 0. -1.70113 -1.72388 Br 0. 0. 1.85765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0999 estimate D2E/DX2 ! ! R2 R(1,3) 2.0999 estimate D2E/DX2 ! ! R3 R(1,4) 2.3504 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.2131 estimate D2E/DX2 ! ! A2 A(2,1,4) 125.8935 estimate D2E/DX2 ! ! A3 A(3,1,4) 125.8935 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.492759 2 17 0 0.000000 1.701133 -1.723879 3 17 0 0.000000 -1.701133 -1.723879 4 35 0 0.000000 0.000000 1.857650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.099883 0.000000 3 Cl 2.099883 3.402266 0.000000 4 Br 2.350409 3.964997 3.964997 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.492759 2 17 0 0.000000 1.701133 -1.723879 3 17 0 0.000000 -1.701133 -1.723879 4 35 0 0.000000 0.000000 1.857650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4970612 1.0402978 0.7343578 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 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 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 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 **** 3 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 **** 4 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 **** There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.5874831170 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.45D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2833870. 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) = -1176.18530145 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53723-101.53722 -56.15559 -9.47108 -9.47106 Alpha occ. eigenvalues -- -7.23075 -7.23073 -7.22639 -7.22638 -7.22543 Alpha occ. eigenvalues -- -7.22542 -4.24452 -2.80024 -2.79592 -2.79571 Alpha occ. eigenvalues -- -0.84291 -0.82787 -0.78020 -0.46705 -0.40188 Alpha occ. eigenvalues -- -0.39375 -0.36770 -0.35509 -0.34638 -0.33775 Alpha occ. eigenvalues -- -0.32775 -0.31980 Alpha virt. eigenvalues -- -0.08652 -0.06503 0.02763 0.05908 0.08675 Alpha virt. eigenvalues -- 0.14410 0.16593 0.16857 0.33477 0.34379 Alpha virt. eigenvalues -- 0.36517 0.37063 0.38211 0.45583 0.46397 Alpha virt. eigenvalues -- 0.47923 0.48048 0.52148 0.54020 0.55805 Alpha virt. eigenvalues -- 0.56629 0.59655 0.61336 0.68407 0.85046 Alpha virt. eigenvalues -- 0.85167 0.85623 0.85909 0.87612 0.92711 Alpha virt. eigenvalues -- 0.93591 1.00306 1.17496 1.28363 18.96721 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.53723-101.53722 -56.15559 -9.47108 -9.47106 1 1 Al 1S 0.00000 0.00000 0.99722 0.00000 -0.00001 2 2S 0.00000 -0.00004 0.01094 0.00000 0.00024 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 0.00000 0.00000 0.00016 0.00000 5 2PZ 0.00000 0.00001 -0.00005 0.00000 -0.00006 6 3S 0.00000 -0.00023 -0.00402 0.00000 0.00102 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00032 0.00000 0.00000 0.00146 0.00000 9 3PZ 0.00000 0.00029 0.00054 0.00000 -0.00136 10 4S 0.00000 -0.00172 0.00060 0.00000 0.00955 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00112 0.00000 0.00000 0.00627 0.00000 13 4PZ 0.00000 0.00099 0.00030 0.00000 -0.00550 14 5D 0 0.00000 -0.00007 -0.00013 0.00000 0.00035 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00004 0.00000 0.00000 0.00035 0.00000 17 5D+2 0.00000 0.00009 0.00041 0.00000 -0.00038 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.70462 0.70462 0.00000 -0.20201 -0.20201 20 2S 0.00899 0.00898 -0.00006 0.72664 0.72671 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00004 -0.00004 0.00004 -0.00194 -0.00197 23 2PZ 0.00004 0.00002 -0.00003 0.00167 0.00176 24 3S -0.00349 -0.00352 -0.00027 0.02917 0.02930 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00014 0.00012 -0.00013 -0.00095 -0.00084 27 3PZ -0.00015 -0.00005 0.00010 0.00092 0.00040 28 4S 0.00272 0.00303 0.00107 -0.01596 -0.01761 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.00038 -0.00062 -0.00066 0.00201 0.00331 31 4PZ 0.00047 0.00022 0.00040 -0.00250 -0.00121 32 5D 0 0.00002 -0.00002 0.00000 -0.00007 0.00009 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00003 -0.00004 -0.00024 -0.00006 0.00003 35 5D+2 -0.00002 -0.00003 -0.00017 -0.00002 0.00006 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.70462 0.70462 0.00000 0.20201 -0.20201 38 2S -0.00899 0.00898 -0.00006 -0.72664 0.72671 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00004 0.00004 -0.00004 -0.00194 0.00197 41 2PZ -0.00004 0.00002 -0.00003 -0.00167 0.00176 42 3S 0.00349 -0.00352 -0.00027 -0.02917 0.02930 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00014 -0.00012 0.00013 -0.00095 0.00084 45 3PZ 0.00015 -0.00005 0.00010 -0.00092 0.00040 46 4S -0.00272 0.00303 0.00107 0.01596 -0.01761 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY -0.00038 0.00062 0.00066 0.00201 -0.00331 49 4PZ -0.00047 0.00022 0.00040 0.00250 -0.00121 50 5D 0 -0.00002 -0.00002 0.00000 0.00007 0.00009 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00003 0.00004 0.00024 -0.00006 -0.00003 53 5D+2 0.00002 -0.00003 -0.00017 0.00002 0.00006 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00001 -0.00003 0.00000 -0.00001 56 2S 0.00000 -0.00009 0.00011 0.00000 0.00044 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY -0.00014 0.00000 0.00000 0.00071 0.00000 59 3PZ 0.00000 0.00001 -0.00003 0.00000 -0.00007 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00041 0.00000 0.00000 -0.00218 0.00000 62 4PZ 0.00000 -0.00008 -0.00038 0.00000 0.00046 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A2)--O (B2)--O Eigenvalues -- -7.23075 -7.23073 -7.22639 -7.22638 -7.22543 1 1 Al 1S 0.00000 0.00006 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00078 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 4 2PY -0.00040 0.00000 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00059 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00019 0.00000 0.00000 8 3PY 0.00123 0.00000 0.00000 0.00000 0.00004 9 3PZ 0.00000 -0.00088 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00130 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00286 0.00000 0.00000 12 4PY -0.00073 0.00000 0.00000 0.00000 0.00301 13 4PZ 0.00000 -0.00029 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 16 5D-1 -0.00266 0.00000 0.00000 0.00000 -0.00035 17 5D+2 0.00000 -0.00162 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 1.18280 57 3PX 0.00000 0.57188 58 3PY 0.00000 0.00000 0.59297 59 3PZ 0.00000 0.00000 0.00000 0.45656 60 4PX 0.00000 0.36920 0.00000 0.00000 0.51674 61 4PY 0.00000 0.00000 0.37343 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.22785 0.00000 61 62 61 4PY 0.50961 62 4PZ 0.00000 0.24811 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99573 3 2PX 1.98688 4 2PY 1.98842 5 2PZ 1.98823 6 3S 0.84840 7 3PX 0.21752 8 3PY 0.46724 9 3PZ 0.51489 10 4S 0.00602 11 4PX 0.08208 12 4PY 0.04576 13 4PZ -0.00075 14 5D 0 0.07618 15 5D+1 0.03405 16 5D-1 0.10275 17 5D+2 0.03609 18 5D-2 0.03498 19 2 Cl 1S 1.99966 20 2S 1.99695 21 2PX 1.99155 22 2PY 1.99075 23 2PZ 1.99100 24 3S 1.41146 25 3PX 1.24068 26 3PY 1.18798 27 3PZ 1.20365 28 4S 0.52205 29 4PX 0.64309 30 4PY 0.46319 31 4PZ 0.54306 32 5D 0 0.00143 33 5D+1 0.00078 34 5D-1 0.00513 35 5D+2 0.00252 36 5D-2 0.00139 37 3 Cl 1S 1.99966 38 2S 1.99695 39 2PX 1.99155 40 2PY 1.99075 41 2PZ 1.99100 42 3S 1.41146 43 3PX 1.24068 44 3PY 1.18798 45 3PZ 1.20365 46 4S 0.52205 47 4PX 0.64309 48 4PY 0.46319 49 4PZ 0.54306 50 5D 0 0.00143 51 5D+1 0.00078 52 5D-1 0.00513 53 5D+2 0.00252 54 5D-2 0.00139 55 4 Br 1S 0.48234 56 2S 1.48571 57 3PX 0.95838 58 3PY 0.98408 59 3PZ 0.79901 60 4PX 0.93114 61 4PY 0.92349 62 4PZ 0.61905 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.273614 0.380541 0.380541 0.389481 2 Cl 0.380541 16.862242 -0.033739 -0.012735 3 Cl 0.380541 -0.033739 16.862242 -0.012735 4 Br 0.389481 -0.012735 -0.012735 6.819193 Mulliken charges: 1 1 Al 0.575824 2 Cl -0.196309 3 Cl -0.196309 4 Br -0.183205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.575824 2 Cl -0.196309 3 Cl -0.196309 4 Br -0.183205 Electronic spatial extent (au): = 932.0753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3122 Tot= 0.3122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7270 YY= -56.7326 ZZ= -58.1188 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1325 YY= -1.8731 ZZ= -3.2593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 68.3035 XYY= 0.0000 XXY= 0.0000 XXZ= 19.2509 XZZ= 0.0000 YZZ= 0.0000 YYZ= 24.6779 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.6469 YYYY= -514.2680 ZZZZ= -847.4183 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.3129 XXZZ= -154.7619 YYZZ= -229.1665 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.085874831170D+02 E-N=-3.209901006705D+03 KE= 1.164850821946D+03 Symmetry A1 KE= 6.167063789926D+02 Symmetry A2 KE= 4.566169638725D+01 Symmetry B1 KE= 6.615142926138D+01 Symmetry B2 KE= 4.363313173049D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.537227 137.061824 2 (A1)--O -101.537223 137.062269 3 (A1)--O -56.155587 79.224491 4 (B2)--O -9.471078 21.708862 5 (A1)--O -9.471065 21.710222 6 (B2)--O -7.230750 20.533908 7 (A1)--O -7.230728 20.537956 8 (B1)--O -7.226387 20.546745 9 (A2)--O -7.226375 20.548710 10 (B2)--O -7.225435 20.545835 11 (A1)--O -7.225418 20.549039 12 (A1)--O -4.244516 10.840184 13 (B1)--O -2.800239 9.822913 14 (B2)--O -2.795916 9.807697 15 (A1)--O -2.795710 9.805255 16 (A1)--O -0.842910 2.958355 17 (B2)--O -0.827873 3.141283 18 (A1)--O -0.780195 0.512958 19 (A1)--O -0.467050 1.902846 20 (B2)--O -0.401882 2.258226 21 (A1)--O -0.393748 1.295021 22 (B1)--O -0.367699 1.961713 23 (A1)--O -0.355091 1.954593 24 (A2)--O -0.346377 2.282138 25 (B2)--O -0.337754 1.971080 26 (B1)--O -0.327749 0.744343 27 (B2)--O -0.319797 1.136944 28 (A1)--V -0.086524 1.569529 29 (B1)--V -0.065032 1.163924 30 (B2)--V 0.027633 1.023702 31 (A1)--V 0.059077 0.926182 32 (A1)--V 0.086748 0.991325 33 (B1)--V 0.144103 0.920450 34 (A1)--V 0.165926 1.627433 35 (B2)--V 0.168574 1.518402 36 (B2)--V 0.334771 1.722637 37 (A1)--V 0.343787 1.782177 38 (A2)--V 0.365168 1.665056 39 (B1)--V 0.370630 1.502118 40 (A1)--V 0.382106 1.339605 41 (A1)--V 0.455835 2.447101 42 (A2)--V 0.463968 2.414990 43 (B2)--V 0.479232 1.876299 44 (B1)--V 0.480479 2.074450 45 (B2)--V 0.521484 2.441394 46 (A1)--V 0.540201 2.577596 47 (B1)--V 0.558052 1.646007 48 (A1)--V 0.566286 1.881223 49 (A1)--V 0.596550 2.350928 50 (B2)--V 0.613362 2.146795 51 (B2)--V 0.684072 3.261103 52 (A2)--V 0.850456 2.625910 53 (B1)--V 0.851675 2.628554 54 (B2)--V 0.856234 2.655568 55 (A1)--V 0.859087 2.635713 56 (B2)--V 0.876118 2.694119 57 (B1)--V 0.927111 2.676383 58 (A2)--V 0.935909 2.631255 59 (A1)--V 1.003062 2.690360 60 (A1)--V 1.174956 3.086283 61 (B2)--V 1.283631 3.183330 62 (A1)--V 18.967211 4.347324 Total kinetic energy from orbitals= 1.164850821946D+03 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.005352908 2 17 0.000000000 0.003392549 0.007477280 3 17 0.000000000 -0.003392549 0.007477280 4 35 0.000000000 0.000000000 -0.020307469 ------------------------------------------------------------------- Cartesian Forces: Max 0.020307469 RMS 0.006927512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021286483 RMS 0.012520921 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25273 R2 0.00000 0.25273 R3 0.00000 0.00000 0.09666 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00897 ITU= 0 Eigenvalues --- 0.00897 0.09666 0.25000 0.25000 0.25273 Eigenvalues --- 0.25273 RFO step: Lambda=-6.66035496D-03 EMin= 8.96623696D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11424982 RMS(Int)= 0.00182626 Iteration 2 RMS(Cart)= 0.00170464 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.75D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96820 -0.00164 0.00000 -0.00631 -0.00631 3.96190 R2 3.96820 -0.00164 0.00000 -0.00631 -0.00631 3.96190 R3 4.44163 -0.02031 0.00000 -0.19656 -0.19656 4.24507 A1 1.88867 0.02129 0.00000 0.08294 0.08294 1.97161 A2 2.19726 -0.01064 0.00000 -0.04147 -0.04147 2.15579 A3 2.19726 -0.01064 0.00000 -0.04147 -0.04147 2.15579 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021286 0.000450 NO RMS Force 0.012521 0.000300 NO Maximum Displacement 0.216794 0.001800 NO RMS Displacement 0.114105 0.001200 NO Predicted change in Energy=-3.493462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.503468 2 17 0 0.000000 1.747927 -1.661163 3 17 0 0.000000 -1.747927 -1.661163 4 35 0 0.000000 0.000000 1.742928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.096547 0.000000 3 Cl 2.096547 3.495853 0.000000 4 Br 2.246395 3.826628 3.826628 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.478807 2 17 0 0.000000 1.747927 -1.636503 3 17 0 0.000000 -1.747927 -1.636503 4 35 0 0.000000 0.000000 1.767588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3651538 1.1506207 0.7740527 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 209.6586060589 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.52D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-11896.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=2833870. 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) = -1176.18903313 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.013013908 2 17 0.000000000 0.001382203 0.004130633 3 17 0.000000000 -0.001382203 0.004130633 4 35 0.000000000 0.000000000 0.004752642 ------------------------------------------------------------------- Cartesian Forces: Max 0.013013908 RMS 0.004376972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011111860 RMS 0.005481722 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.73D-03 DEPred=-3.49D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6430D-01 Trust test= 1.07D+00 RLast= 2.21D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25237 R2 -0.00036 0.25237 R3 -0.00273 -0.00273 0.14099 A1 0.00438 0.00438 0.02105 0.19883 A2 -0.00219 -0.00219 -0.01053 0.02559 0.23721 A3 -0.00219 -0.00219 -0.01053 0.02559 -0.01279 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23721 D1 0.00000 0.00897 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00897 0.12631 0.18718 0.25000 0.25273 Eigenvalues --- 0.25275 RFO step: Lambda=-1.09893873D-03 EMin= 8.96623696D-03 Quartic linear search produced a step of 0.06319. Iteration 1 RMS(Cart)= 0.04845392 RMS(Int)= 0.00097906 Iteration 2 RMS(Cart)= 0.00092769 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.57D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96190 -0.00113 -0.00040 -0.00537 -0.00577 3.95613 R2 3.96190 -0.00113 -0.00040 -0.00537 -0.00577 3.95613 R3 4.24507 0.00475 -0.01242 0.03404 0.02162 4.26669 A1 1.97161 0.01111 0.00524 0.05552 0.06076 2.03237 A2 2.15579 -0.00556 -0.00262 -0.02776 -0.03038 2.12541 A3 2.15579 -0.00556 -0.00262 -0.02776 -0.03038 2.12541 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011112 0.000450 NO RMS Force 0.005482 0.000300 NO Maximum Displacement 0.060025 0.001800 NO RMS Displacement 0.048101 0.001200 NO Predicted change in Energy=-5.699343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.533947 2 17 0 0.000000 1.779691 -1.636405 3 17 0 0.000000 -1.779691 -1.636405 4 35 0 0.000000 0.000000 1.723890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.093493 0.000000 3 Cl 2.093493 3.559382 0.000000 4 Br 2.257837 3.802484 3.802484 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.506594 2 17 0 0.000000 1.779691 -1.609052 3 17 0 0.000000 -1.779691 -1.609052 4 35 0 0.000000 0.000000 1.751243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2814802 1.1774681 0.7766436 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 209.1408725926 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.59D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-11896.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=2833870. 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) = -1176.18986706 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.006682694 2 17 0.000000000 0.000289672 0.002202430 3 17 0.000000000 -0.000289672 0.002202430 4 35 0.000000000 0.000000000 0.002277835 ------------------------------------------------------------------- Cartesian Forces: Max 0.006682694 RMS 0.002230772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005340360 RMS 0.002662891 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.34D-04 DEPred=-5.70D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 8.4853D-01 2.3377D-01 Trust test= 1.46D+00 RLast= 7.79D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25134 R2 -0.00139 0.25134 R3 -0.00003 -0.00003 0.13620 A1 0.01347 0.01347 -0.00516 0.14959 A2 -0.00674 -0.00674 0.00258 0.05021 0.22490 A3 -0.00674 -0.00674 0.00258 0.05021 -0.02510 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22490 D1 0.00000 0.00897 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00897 0.09490 0.13713 0.25000 0.25273 Eigenvalues --- 0.25349 RFO step: Lambda=-4.38871368D-06 EMin= 8.96623696D-03 Quartic linear search produced a step of 1.01372. Iteration 1 RMS(Cart)= 0.04806814 RMS(Int)= 0.00100679 Iteration 2 RMS(Cart)= 0.00097365 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95613 -0.00091 -0.00585 -0.00295 -0.00880 3.94733 R2 3.95613 -0.00091 -0.00585 -0.00295 -0.00880 3.94733 R3 4.26669 0.00228 0.02192 -0.00056 0.02136 4.28805 A1 2.03237 0.00534 0.06160 0.00001 0.06161 2.09398 A2 2.12541 -0.00267 -0.03080 -0.00001 -0.03080 2.09460 A3 2.12541 -0.00267 -0.03080 -0.00001 -0.03080 2.09460 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005340 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.059826 0.001800 NO RMS Displacement 0.047703 0.001200 NO Predicted change in Energy=-2.570047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.565606 2 17 0 0.000000 1.808770 -1.610398 3 17 0 0.000000 -1.808770 -1.610398 4 35 0 0.000000 0.000000 1.703535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088837 0.000000 3 Cl 2.088837 3.617540 0.000000 4 Br 2.269140 3.775420 3.775420 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535329 2 17 0 0.000000 1.808770 -1.580121 3 17 0 0.000000 -1.808770 -1.580121 4 35 0 0.000000 0.000000 1.733811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2087121 1.2067712 0.7803903 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8303530173 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-11896.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=2833870. 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) = -1176.19014028 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000011765 2 17 0.000000000 0.000012180 -0.000042914 3 17 0.000000000 -0.000012180 -0.000042914 4 35 0.000000000 0.000000000 0.000074062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074062 RMS 0.000028289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081757 RMS 0.000050087 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.73D-04 DEPred=-2.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 8.4853D-01 2.3820D-01 Trust test= 1.06D+00 RLast= 7.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25136 R2 -0.00136 0.25136 R3 0.00147 0.00147 0.12645 A1 0.01323 0.01323 -0.00510 0.14570 A2 -0.00662 -0.00662 0.00255 0.05215 0.22393 A3 -0.00662 -0.00662 0.00255 0.05215 -0.02607 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22393 D1 0.00000 0.00897 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00897 0.08914 0.12756 0.25000 0.25273 Eigenvalues --- 0.25330 RFO step: Lambda=-8.65378441D-08 EMin= 8.96623696D-03 Quartic linear search produced a step of -0.01190. Iteration 1 RMS(Cart)= 0.00084190 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.43D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94733 0.00003 0.00010 0.00009 0.00020 3.94753 R2 3.94733 0.00003 0.00010 0.00009 0.00020 3.94753 R3 4.28805 0.00007 -0.00025 0.00077 0.00052 4.28857 A1 2.09398 -0.00008 -0.00073 -0.00019 -0.00092 2.09306 A2 2.09460 0.00004 0.00037 0.00009 0.00046 2.09506 A3 2.09460 0.00004 0.00037 0.00009 0.00046 2.09506 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-8.099460D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2691 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 119.9763 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.0118 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0118 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.565606 2 17 0 0.000000 1.808770 -1.610398 3 17 0 0.000000 -1.808770 -1.610398 4 35 0 0.000000 0.000000 1.703535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088837 0.000000 3 Cl 2.088837 3.617540 0.000000 4 Br 2.269140 3.775420 3.775420 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535329 2 17 0 0.000000 1.808770 -1.580121 3 17 0 0.000000 -1.808770 -1.580121 4 35 0 0.000000 0.000000 1.733811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2087121 1.2067712 0.7803903 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53981-101.53980 -56.14792 -9.47377 -9.47375 Alpha occ. eigenvalues -- -7.23335 -7.23333 -7.22904 -7.22903 -7.22820 Alpha occ. eigenvalues -- -7.22820 -4.23870 -2.79423 -2.79027 -2.78978 Alpha occ. eigenvalues -- -0.84472 -0.83301 -0.78129 -0.46806 -0.40763 Alpha occ. eigenvalues -- -0.39277 -0.36953 -0.35307 -0.35106 -0.34734 Alpha occ. eigenvalues -- -0.32703 -0.31721 Alpha virt. eigenvalues -- -0.07135 -0.05944 0.04793 0.05078 0.08904 Alpha virt. eigenvalues -- 0.14391 0.16488 0.17418 0.33290 0.33739 Alpha virt. eigenvalues -- 0.36286 0.37753 0.37990 0.45466 0.45957 Alpha virt. eigenvalues -- 0.46139 0.48502 0.53263 0.55055 0.56071 Alpha virt. eigenvalues -- 0.59614 0.61739 0.61997 0.65771 0.84725 Alpha virt. eigenvalues -- 0.84883 0.84918 0.85560 0.89738 0.91322 Alpha virt. eigenvalues -- 0.95098 0.99824 1.19938 1.27332 19.06155 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.53981-101.53980 -56.14792 -9.47377 -9.47375 1 1 Al 1S 0.00000 0.00000 0.99722 0.00000 -0.00001 2 2S 0.00000 -0.00005 0.01094 0.00000 0.00030 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 0.00000 0.00000 0.00015 0.00000 5 2PZ 0.00000 0.00001 -0.00005 0.00000 -0.00006 6 3S 0.00000 -0.00028 -0.00409 0.00000 0.00129 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00036 0.00000 0.00000 0.00165 0.00000 9 3PZ 0.00000 0.00025 0.00041 0.00000 -0.00118 10 4S 0.00000 -0.00164 0.00063 0.00000 0.00915 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00139 0.00000 0.00000 0.00771 0.00000 13 4PZ 0.00000 0.00081 0.00022 0.00000 -0.00447 14 5D 0 0.00000 -0.00007 -0.00006 0.00000 0.00039 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00005 0.00000 0.00000 0.00037 0.00000 17 5D+2 0.00000 0.00007 0.00047 0.00000 -0.00025 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.70462 0.70462 0.00000 -0.20200 -0.20201 20 2S 0.00899 0.00898 -0.00006 0.72666 0.72669 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00004 -0.00005 0.00004 -0.00228 -0.00226 23 2PZ 0.00004 0.00002 -0.00003 0.00125 0.00136 24 3S -0.00354 -0.00352 -0.00026 0.02940 0.02931 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00013 0.00016 -0.00014 -0.00090 -0.00106 27 3PZ -0.00014 -0.00003 0.00010 0.00088 0.00026 28 4S 0.00292 0.00294 0.00104 -0.01700 -0.01714 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.00038 -0.00069 -0.00071 0.00204 0.00368 31 4PZ 0.00048 0.00013 0.00032 -0.00259 -0.00071 32 5D 0 0.00002 -0.00003 -0.00004 -0.00012 0.00010 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00003 -0.00003 -0.00022 0.00000 -0.00002 35 5D+2 -0.00001 -0.00005 -0.00020 -0.00008 0.00009 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.70462 0.70462 0.00000 0.20200 -0.20201 38 2S -0.00899 0.00898 -0.00006 -0.72666 0.72669 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00004 0.00005 -0.00004 -0.00228 0.00226 41 2PZ -0.00004 0.00002 -0.00003 -0.00125 0.00136 42 3S 0.00354 -0.00352 -0.00026 -0.02940 0.02931 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00013 -0.00016 0.00014 -0.00090 0.00106 45 3PZ 0.00014 -0.00003 0.00010 -0.00088 0.00026 46 4S -0.00292 0.00294 0.00104 0.01700 -0.01714 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY -0.00038 0.00069 0.00071 0.00204 -0.00368 49 4PZ -0.00048 0.00013 0.00032 0.00259 -0.00071 50 5D 0 -0.00002 -0.00003 -0.00004 0.00012 0.00010 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00003 0.00003 0.00022 0.00000 0.00002 53 5D+2 0.00001 -0.00005 -0.00020 0.00008 0.00009 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 -0.00002 0.00000 -0.00002 56 2S 0.00000 0.00000 0.00019 0.00000 0.00001 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY -0.00013 0.00000 0.00000 0.00070 0.00000 59 3PZ 0.00000 -0.00002 -0.00009 0.00000 0.00010 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00045 0.00000 0.00000 -0.00243 0.00000 62 4PZ 0.00000 -0.00007 -0.00038 0.00000 0.00038 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A2)--O (B2)--O Eigenvalues -- -7.23335 -7.23333 -7.22904 -7.22903 -7.22820 1 1 Al 1S 0.00000 0.00006 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00078 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 4 2PY -0.00044 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00023 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00060 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 8 3PY 0.00162 0.00000 0.00000 0.00000 0.00033 9 3PZ 0.00000 -0.00072 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00174 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00299 0.00000 0.00000 12 4PY -0.00023 0.00000 0.00000 0.00000 0.00302 13 4PZ 0.00000 0.00022 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00053 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 16 5D-1 -0.00259 0.00000 0.00000 0.00000 -0.00030 17 5D+2 0.00000 -0.00186 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S -0.00085 -0.00084 0.00000 0.00000 0.00001 20 2S 0.00312 0.00307 0.00000 0.00000 0.00005 21 2PX 0.00000 0.00000 0.70065 0.70071 0.00000 22 2PY 0.60556 0.60454 0.00000 0.00000 0.35200 23 2PZ -0.35191 -0.35381 0.00000 0.00000 0.60582 24 3S -0.00078 -0.00070 0.00000 0.00000 0.00060 25 3PX 0.00000 0.00000 0.02065 0.02032 0.00000 26 3PY 0.01872 0.01823 0.00000 0.00000 0.01046 27 3PZ -0.01073 -0.01080 0.00000 0.00000 0.01776 28 4S -0.00003 0.00074 0.00000 0.00000 -0.00212 29 4PX 0.00000 0.00000 -0.00663 -0.00561 0.00000 30 4PY -0.00509 -0.00508 0.00000 0.00000 -0.00305 31 4PZ 0.00278 0.00311 0.00000 0.00000 -0.00572 32 5D 0 0.00015 0.00001 0.00000 0.00000 0.00012 33 5D+1 0.00000 0.00000 0.00006 0.00010 0.00000 34 5D-1 0.00052 0.00042 0.00000 0.00000 -0.00004 35 5D+2 0.00046 0.00034 0.00000 0.00000 0.00007 36 5D-2 0.00000 0.00000 -0.00012 -0.00017 0.00000 37 3 Cl 1S 0.00085 -0.00084 0.00000 0.00000 -0.00001 38 2S -0.00312 0.00307 0.00000 0.00000 -0.00005 39 2PX 0.00000 0.00000 0.70065 -0.70071 0.00000 40 2PY 0.60556 -0.60454 0.00000 0.00000 0.35200 41 2PZ 0.35191 -0.35381 0.00000 0.00000 -0.60582 42 3S 0.00078 -0.00070 0.00000 0.00000 -0.00060 43 3PX 0.00000 0.00000 0.02065 -0.02032 0.00000 44 3PY 0.01872 -0.01823 0.00000 0.00000 0.01046 45 3PZ 0.01073 -0.01080 0.00000 0.00000 -0.01776 46 4S 0.00003 0.00074 0.00000 0.00000 0.00212 47 4PX 0.00000 0.00000 -0.00663 0.00561 0.00000 48 4PY -0.00509 0.00508 0.00000 0.00000 -0.00305 49 4PZ -0.00278 0.00311 0.00000 0.00000 0.00572 50 5D 0 -0.00015 0.00001 0.00000 0.00000 -0.00012 51 5D+1 0.00000 0.00000 0.00006 -0.00010 0.00000 52 5D-1 0.00052 -0.00042 0.00000 0.00000 -0.00004 53 5D+2 -0.00046 0.00034 0.00000 0.00000 -0.00007 54 5D-2 0.00000 0.00000 0.00012 -0.00017 0.00000 55 4 Br 1S 0.00000 0.00004 0.00000 0.00000 0.00000 56 2S 0.00000 0.00050 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 58 3PY 0.00020 0.00000 0.00000 0.00000 0.00003 59 3PZ 0.00000 -0.00034 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 -0.00101 0.00000 0.00000 61 4PY -0.00026 0.00000 0.00000 0.00000 -0.00042 62 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 (A1)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -7.22820 -4.23870 -2.79423 -2.79027 -2.78978 1 1 Al 1S -0.00001 -0.26240 0.00000 0.00013 0.00000 2 2S 0.00001 1.02673 0.00000 -0.00063 0.00000 3 2PX 0.00000 0.00000 0.99292 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99184 5 2PZ 0.00004 0.00057 0.00000 0.99189 0.00000 6 3S -0.00023 0.02752 0.00000 -0.00075 0.00000 7 3PX 0.00000 0.00000 0.02888 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03581 9 3PZ 0.00001 -0.00094 0.00000 0.03483 0.00000 10 4S -0.00116 -0.00573 0.00000 -0.00177 0.00000 11 4PX 0.00000 0.00000 -0.00852 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00584 13 4PZ 0.00394 -0.00083 0.00000 -0.00693 0.00000 14 5D 0 0.00013 0.00043 0.00000 0.00247 0.00000 15 5D+1 0.00000 0.00000 0.00010 0.00000 0.00000 16 5D-1 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0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00001 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00001 0.00000 0.00006 0.00000 -0.00022 43 3PX 0.00000 0.00000 0.00000 -0.00018 0.00000 44 3PY -0.00008 0.00000 -0.00035 0.00000 -0.00268 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S -0.00035 0.00000 0.00010 0.00000 -0.00149 47 4PX 0.00000 0.00000 0.00000 -0.00126 0.00000 48 4PY -0.00268 0.00000 -0.00149 0.00000 -0.00846 49 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 -0.00001 0.00000 0.00001 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00001 0.00000 0.00001 56 2S 0.00001 -0.00013 0.00019 0.00000 0.00023 57 3PX 0.00000 0.00000 0.00000 -0.00011 0.00000 58 3PY 0.00000 -0.00001 -0.00021 0.00000 -0.00006 59 3PZ -0.00001 -0.00002 -0.00003 0.00000 -0.00029 60 4PX 0.00000 0.00000 0.00000 -0.00133 0.00000 61 4PY -0.00004 -0.00077 -0.00179 0.00000 -0.00018 62 4PZ -0.00053 -0.00159 -0.00006 0.00000 -0.00128 31 32 33 34 35 31 4PZ 0.23941 32 5D 0 0.00000 0.00070 33 5D+1 0.00000 0.00000 0.00032 34 5D-1 0.00000 0.00000 0.00000 0.00173 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00123 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 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 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 -0.00001 0.00000 0.00000 -0.00001 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 49 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S -0.00004 0.00000 0.00000 0.00000 0.00000 56 2S -0.00098 0.00000 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY -0.00057 0.00000 0.00000 0.00000 0.00000 59 3PZ -0.00087 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00387 0.00002 0.00000 0.00000 0.00000 62 4PZ -0.00480 0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 5D-2 0.00095 37 3 Cl 1S 0.00000 2.16363 38 2S 0.00000 -0.16757 2.40716 39 2PX 0.00000 0.00000 0.00000 2.11575 40 2PY 0.00000 0.00000 0.00000 0.00000 2.10199 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00107 -0.16709 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 -0.10731 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 -0.09519 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00262 -0.07613 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 -0.01611 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 -0.01137 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001 41 42 43 44 45 41 2PZ 2.11427 42 3S 0.00000 1.15653 43 3PX 0.00000 0.00000 0.98809 44 3PY 0.00000 0.00000 0.00000 0.89102 45 3PZ -0.10614 0.00000 0.00000 0.00000 0.98096 46 4S 0.00000 0.40394 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.33129 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.22472 0.00000 49 4PZ -0.01464 0.00000 0.00000 0.00000 0.29815 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00001 0.00000 0.00001 -0.00013 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 59 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 60 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 61 4PY 0.00001 -0.00010 0.00000 -0.00004 -0.00077 62 4PZ 0.00002 -0.00022 0.00000 -0.00053 -0.00159 46 47 48 49 50 46 4S 0.23944 47 4PX 0.00000 0.28716 48 4PY 0.00000 0.00000 0.15345 49 4PZ 0.00000 0.00000 0.00000 0.23941 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00070 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00001 0.00000 0.00001 -0.00004 0.00000 56 2S 0.00019 0.00000 0.00023 -0.00098 0.00000 57 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 58 3PY -0.00021 0.00000 -0.00006 -0.00057 0.00000 59 3PZ -0.00003 0.00000 -0.00029 -0.00087 0.00000 60 4PX 0.00000 -0.00133 0.00000 0.00000 0.00000 61 4PY -0.00179 0.00000 -0.00018 -0.00387 0.00002 62 4PZ -0.00006 0.00000 -0.00128 -0.00480 0.00001 51 52 53 54 55 51 5D+1 0.00032 52 5D-1 0.00000 0.00173 53 5D+2 0.00000 0.00000 0.00123 54 5D-2 0.00000 0.00000 0.00000 0.00095 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.16376 56 2S 0.00000 0.00000 0.00000 0.00000 0.31595 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 1.17623 57 3PX 0.00000 0.56803 58 3PY 0.00000 0.00000 0.59551 59 3PZ 0.00000 0.00000 0.00000 0.46839 60 4PX 0.00000 0.36439 0.00000 0.00000 0.50694 61 4PY 0.00000 0.00000 0.37140 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.22615 0.00000 61 62 61 4PY 0.50199 62 4PZ 0.00000 0.23895 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99576 3 2PX 1.98685 4 2PY 1.98837 5 2PZ 1.98820 6 3S 0.84388 7 3PX 0.22837 8 3PY 0.49795 9 3PZ 0.50989 10 4S -0.00867 11 4PX 0.08107 12 4PY 0.03921 13 4PZ 0.00689 14 5D 0 0.08399 15 5D+1 0.03477 16 5D-1 0.10236 17 5D+2 0.04335 18 5D-2 0.04015 19 2 Cl 1S 1.99966 20 2S 1.99695 21 2PX 1.99156 22 2PY 1.99040 23 2PZ 1.99134 24 3S 1.41134 25 3PX 1.24242 26 3PY 1.15674 27 3PZ 1.23681 28 4S 0.52020 29 4PX 0.64113 30 4PY 0.43545 31 4PZ 0.56545 32 5D 0 0.00134 33 5D+1 0.00056 34 5D-1 0.00458 35 5D+2 0.00330 36 5D-2 0.00165 37 3 Cl 1S 1.99966 38 2S 1.99695 39 2PX 1.99156 40 2PY 1.99040 41 2PZ 1.99134 42 3S 1.41134 43 3PX 1.24242 44 3PY 1.15674 45 3PZ 1.23681 46 4S 0.52020 47 4PX 0.64113 48 4PY 0.43545 49 4PZ 0.56545 50 5D 0 0.00134 51 5D+1 0.00056 52 5D-1 0.00458 53 5D+2 0.00330 54 5D-2 0.00165 55 4 Br 1S 0.48111 56 2S 1.47754 57 3PX 0.95310 58 3PY 0.98706 59 3PZ 0.82242 60 4PX 0.92104 61 4PY 0.91347 62 4PZ 0.60038 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271516 0.385531 0.385531 0.419512 2 Cl 0.385531 16.844269 -0.019420 -0.019480 3 Cl 0.385531 -0.019420 16.844269 -0.019480 4 Br 0.419512 -0.019480 -0.019480 6.775558 Mulliken charges: 1 1 Al 0.537910 2 Cl -0.190900 3 Cl -0.190900 4 Br -0.156111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537910 2 Cl -0.190900 3 Cl -0.190900 4 Br -0.156111 Electronic spatial extent (au): = 910.1376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1160 Tot= 0.1160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5835 YY= -56.7524 ZZ= -56.8269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8041 YY= -2.3648 ZZ= -2.4393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1270 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8906 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3115 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2404 YYYY= -564.4041 ZZZZ= -739.0157 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6728 XXZZ= -135.4612 YYZZ= -220.8516 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088303530173D+02 E-N=-3.210421954296D+03 KE= 1.164928320136D+03 Symmetry A1 KE= 6.168586494289D+02 Symmetry A2 KE= 4.563122943839D+01 Symmetry B1 KE= 6.619400774042D+01 Symmetry B2 KE= 4.362444335280D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.539807 137.061499 2 (A1)--O -101.539802 137.062122 3 (A1)--O -56.147924 79.224137 4 (B2)--O -9.473766 21.707923 5 (A1)--O -9.473748 21.709793 6 (B2)--O -7.233351 20.533711 7 (A1)--O -7.233328 20.537528 8 (B1)--O -7.229042 20.546163 9 (A2)--O -7.229025 20.548959 10 (B2)--O -7.228202 20.546732 11 (A1)--O -7.228197 20.547621 12 (A1)--O -4.238696 10.838655 13 (B1)--O -2.794227 9.821797 14 (A1)--O -2.790268 9.803768 15 (B2)--O -2.789781 9.802788 16 (A1)--O -0.844717 2.956660 17 (B2)--O -0.833009 3.127374 18 (A1)--O -0.781294 0.542697 19 (A1)--O -0.468064 1.898095 20 (B2)--O -0.407632 2.267448 21 (A1)--O -0.392772 1.349335 22 (B1)--O -0.369527 1.947274 23 (A1)--O -0.353074 1.958914 24 (A2)--O -0.351060 2.266656 25 (B2)--O -0.347341 2.051842 26 (B1)--O -0.327032 0.781769 27 (B2)--O -0.317209 1.022900 28 (A1)--V -0.071353 1.582047 29 (B1)--V -0.059440 1.180775 30 (B2)--V 0.047933 0.953041 31 (A1)--V 0.050781 0.995013 32 (A1)--V 0.089036 1.066144 33 (B1)--V 0.143909 0.918489 34 (A1)--V 0.164876 1.485415 35 (B2)--V 0.174183 1.650648 36 (B2)--V 0.332900 1.696968 37 (A1)--V 0.337388 1.770338 38 (A2)--V 0.362864 1.712397 39 (A1)--V 0.377535 1.223109 40 (B1)--V 0.379901 1.414006 41 (A2)--V 0.454661 2.384405 42 (A1)--V 0.459566 2.401552 43 (B2)--V 0.461392 2.148683 44 (B1)--V 0.485020 2.114541 45 (B2)--V 0.532626 2.123608 46 (A1)--V 0.550547 2.265899 47 (B1)--V 0.560709 1.676761 48 (A1)--V 0.596145 2.492599 49 (A1)--V 0.617392 2.284832 50 (B2)--V 0.619973 2.563817 51 (B2)--V 0.657712 2.879538 52 (A2)--V 0.847255 2.625323 53 (B2)--V 0.848833 2.628276 54 (B1)--V 0.849180 2.628972 55 (A1)--V 0.855601 2.627242 56 (B2)--V 0.897383 2.751393 57 (B1)--V 0.913224 2.679139 58 (A2)--V 0.950983 2.635633 59 (A1)--V 0.998236 2.738948 60 (A1)--V 1.199380 3.074739 61 (B2)--V 1.273321 3.217130 62 (A1)--V 19.061554 4.346008 Total kinetic energy from orbitals= 1.164928320136D+03 1|1| IMPERIAL COLLEGE-SKCH-135-022|FOpt|RB3LYP|Gen|Al1Br1Cl2|MJ1516|24 -May-2019|0||# opt freq b3lyp/gen geom=connectivity gfinput integral=g rid=ultrafine pop=full pseudo=read||lol||0,1|Al,0.,0.,-0.5656055558|Cl ,0.,1.8087700141,-1.6103979687|Cl,0.,-1.8087700141,-1.6103979687|Br,0. ,0.,1.7035346232||Version=EM64W-G09RevD.01|State=1-A1|HF=-1176.1901403 |RMSD=1.992e-009|RMSF=2.829e-005|Dipole=0.,0.,-0.045626|Quadrupole=3.5 717301,-1.758198,-1.8135321,0.,0.,0.|PG=C02V [C2(Al1Br1),SGV(Cl2)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 14:54:09 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\G09W\Scratch\Gau-11896.chk" --- lol --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,-0.5656055558 Cl,0,0.,1.8087700141,-1.6103979687 Cl,0,0.,-1.8087700141,-1.6103979687 Br,0,0.,0.,1.7035346232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0888 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2691 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9763 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0118 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0118 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.565606 2 17 0 0.000000 1.808770 -1.610398 3 17 0 0.000000 -1.808770 -1.610398 4 35 0 0.000000 0.000000 1.703535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088837 0.000000 3 Cl 2.088837 3.617540 0.000000 4 Br 2.269140 3.775420 3.775420 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535329 2 17 0 0.000000 1.808770 -1.580121 3 17 0 0.000000 -1.808770 -1.580121 4 35 0 0.000000 0.000000 1.733811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2087121 1.2067712 0.7803903 Basis read from chk: "C:\G09W\Scratch\Gau-11896.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 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 **** 3 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 **** 4 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 **** There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8303530173 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-11896.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2833870. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19014028 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 62 NOA= 27 NOB= 27 NVA= 35 NVB= 35 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2800293. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.88D-15 8.33D-09 XBig12= 6.20D+01 3.84D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.88D-15 8.33D-09 XBig12= 6.44D+00 7.17D-01. 12 vectors produced by pass 2 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-01 1.33D-01. 12 vectors produced by pass 3 Test12= 7.88D-15 8.33D-09 XBig12= 1.90D-03 1.39D-02. 12 vectors produced by pass 4 Test12= 7.88D-15 8.33D-09 XBig12= 5.03D-06 7.28D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-08 3.48D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.12D-11 1.44D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.59D-14 5.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 51.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53981-101.53980 -56.14792 -9.47377 -9.47375 Alpha occ. eigenvalues -- -7.23335 -7.23333 -7.22904 -7.22903 -7.22820 Alpha occ. eigenvalues -- -7.22820 -4.23870 -2.79423 -2.79027 -2.78978 Alpha occ. eigenvalues -- -0.84472 -0.83301 -0.78129 -0.46806 -0.40763 Alpha occ. eigenvalues -- -0.39277 -0.36953 -0.35307 -0.35106 -0.34734 Alpha occ. eigenvalues -- -0.32703 -0.31721 Alpha virt. eigenvalues -- -0.07135 -0.05944 0.04793 0.05078 0.08904 Alpha virt. eigenvalues -- 0.14391 0.16488 0.17418 0.33290 0.33739 Alpha virt. eigenvalues -- 0.36286 0.37753 0.37990 0.45466 0.45957 Alpha virt. eigenvalues -- 0.46139 0.48502 0.53263 0.55055 0.56071 Alpha virt. eigenvalues -- 0.59614 0.61739 0.61997 0.65771 0.84725 Alpha virt. eigenvalues -- 0.84883 0.84918 0.85560 0.89738 0.91322 Alpha virt. eigenvalues -- 0.95098 0.99824 1.19938 1.27332 19.06155 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.53981-101.53980 -56.14792 -9.47377 -9.47375 1 1 Al 1S 0.00000 0.00000 0.99722 0.00000 -0.00001 2 2S 0.00000 -0.00005 0.01094 0.00000 0.00030 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 0.00000 0.00000 0.00015 0.00000 5 2PZ 0.00000 0.00001 -0.00005 0.00000 -0.00006 6 3S 0.00000 -0.00028 -0.00409 0.00000 0.00129 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00036 0.00000 0.00000 0.00165 0.00000 9 3PZ 0.00000 0.00025 0.00041 0.00000 -0.00118 10 4S 0.00000 -0.00164 0.00063 0.00000 0.00915 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00139 0.00000 0.00000 0.00771 0.00000 13 4PZ 0.00000 0.00081 0.00022 0.00000 -0.00447 14 5D 0 0.00000 -0.00007 -0.00006 0.00000 0.00039 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00005 0.00000 0.00000 0.00037 0.00000 17 5D+2 0.00000 0.00007 0.00047 0.00000 -0.00025 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.70462 0.70462 0.00000 -0.20200 -0.20201 20 2S 0.00899 0.00898 -0.00006 0.72666 0.72669 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00004 -0.00005 0.00004 -0.00228 -0.00226 23 2PZ 0.00004 0.00002 -0.00003 0.00125 0.00136 24 3S -0.00354 -0.00352 -0.00026 0.02940 0.02931 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00013 0.00016 -0.00014 -0.00090 -0.00106 27 3PZ -0.00014 -0.00003 0.00010 0.00088 0.00026 28 4S 0.00292 0.00294 0.00104 -0.01700 -0.01714 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.00038 -0.00069 -0.00071 0.00204 0.00368 31 4PZ 0.00048 0.00013 0.00032 -0.00259 -0.00071 32 5D 0 0.00002 -0.00003 -0.00004 -0.00012 0.00010 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00003 -0.00003 -0.00022 0.00000 -0.00002 35 5D+2 -0.00001 -0.00005 -0.00020 -0.00008 0.00009 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.70462 0.70462 0.00000 0.20200 -0.20201 38 2S -0.00899 0.00898 -0.00006 -0.72666 0.72669 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00004 0.00005 -0.00004 -0.00228 0.00226 41 2PZ -0.00004 0.00002 -0.00003 -0.00125 0.00136 42 3S 0.00354 -0.00352 -0.00026 -0.02940 0.02931 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00013 -0.00016 0.00014 -0.00090 0.00106 45 3PZ 0.00014 -0.00003 0.00010 -0.00088 0.00026 46 4S -0.00292 0.00294 0.00104 0.01700 -0.01714 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY -0.00038 0.00069 0.00071 0.00204 -0.00368 49 4PZ -0.00048 0.00013 0.00032 0.00259 -0.00071 50 5D 0 -0.00002 -0.00003 -0.00004 0.00012 0.00010 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00003 0.00003 0.00022 0.00000 0.00002 53 5D+2 0.00001 -0.00005 -0.00020 0.00008 0.00009 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 -0.00002 0.00000 -0.00002 56 2S 0.00000 0.00000 0.00019 0.00000 0.00001 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY -0.00013 0.00000 0.00000 0.00070 0.00000 59 3PZ 0.00000 -0.00002 -0.00009 0.00000 0.00010 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00045 0.00000 0.00000 -0.00243 0.00000 62 4PZ 0.00000 -0.00007 -0.00038 0.00000 0.00038 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A2)--O (B2)--O Eigenvalues -- -7.23335 -7.23333 -7.22904 -7.22903 -7.22820 1 1 Al 1S 0.00000 0.00006 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00078 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 4 2PY -0.00044 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00023 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00060 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 8 3PY 0.00162 0.00000 0.00000 0.00000 0.00033 9 3PZ 0.00000 -0.00072 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00174 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00299 0.00000 0.00000 12 4PY -0.00023 0.00000 0.00000 0.00000 0.00302 13 4PZ 0.00000 0.00022 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00053 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 16 5D-1 -0.00259 0.00000 0.00000 0.00000 -0.00030 17 5D+2 0.00000 -0.00186 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S -0.00085 -0.00084 0.00000 0.00000 0.00001 20 2S 0.00312 0.00307 0.00000 0.00000 0.00005 21 2PX 0.00000 0.00000 0.70065 0.70071 0.00000 22 2PY 0.60556 0.60454 0.00000 0.00000 0.35200 23 2PZ -0.35191 -0.35381 0.00000 0.00000 0.60582 24 3S -0.00078 -0.00070 0.00000 0.00000 0.00060 25 3PX 0.00000 0.00000 0.02065 0.02032 0.00000 26 3PY 0.01872 0.01823 0.00000 0.00000 0.01046 27 3PZ -0.01073 -0.01080 0.00000 0.00000 0.01776 28 4S -0.00003 0.00074 0.00000 0.00000 -0.00212 29 4PX 0.00000 0.00000 -0.00663 -0.00561 0.00000 30 4PY -0.00509 -0.00508 0.00000 0.00000 -0.00305 31 4PZ 0.00278 0.00311 0.00000 0.00000 -0.00572 32 5D 0 0.00015 0.00001 0.00000 0.00000 0.00012 33 5D+1 0.00000 0.00000 0.00006 0.00010 0.00000 34 5D-1 0.00052 0.00042 0.00000 0.00000 -0.00004 35 5D+2 0.00046 0.00034 0.00000 0.00000 0.00007 36 5D-2 0.00000 0.00000 -0.00012 -0.00017 0.00000 37 3 Cl 1S 0.00085 -0.00084 0.00000 0.00000 -0.00001 38 2S -0.00312 0.00307 0.00000 0.00000 -0.00005 39 2PX 0.00000 0.00000 0.70065 -0.70071 0.00000 40 2PY 0.60556 -0.60454 0.00000 0.00000 0.35200 41 2PZ 0.35191 -0.35381 0.00000 0.00000 -0.60582 42 3S 0.00078 -0.00070 0.00000 0.00000 -0.00060 43 3PX 0.00000 0.00000 0.02065 -0.02032 0.00000 44 3PY 0.01872 -0.01823 0.00000 0.00000 0.01046 45 3PZ 0.01073 -0.01080 0.00000 0.00000 -0.01776 46 4S 0.00003 0.00074 0.00000 0.00000 0.00212 47 4PX 0.00000 0.00000 -0.00663 0.00561 0.00000 48 4PY -0.00509 0.00508 0.00000 0.00000 -0.00305 49 4PZ -0.00278 0.00311 0.00000 0.00000 0.00572 50 5D 0 -0.00015 0.00001 0.00000 0.00000 -0.00012 51 5D+1 0.00000 0.00000 0.00006 -0.00010 0.00000 52 5D-1 0.00052 -0.00042 0.00000 0.00000 -0.00004 53 5D+2 -0.00046 0.00034 0.00000 0.00000 -0.00007 54 5D-2 0.00000 0.00000 0.00012 -0.00017 0.00000 55 4 Br 1S 0.00000 0.00004 0.00000 0.00000 0.00000 56 2S 0.00000 0.00050 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 58 3PY 0.00020 0.00000 0.00000 0.00000 0.00003 59 3PZ 0.00000 -0.00034 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00001 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 61 4PY 0.00000 0.00000 0.00001 -0.00010 0.00000 62 4PZ 0.00000 0.00001 0.00002 -0.00022 0.00000 26 27 28 29 30 26 3PY 0.89102 27 3PZ 0.00000 0.98096 28 4S 0.00000 0.00000 0.23944 29 4PX 0.00000 0.00000 0.00000 0.28716 30 4PY 0.22472 0.00000 0.00000 0.00000 0.15345 31 4PZ 0.00000 0.29815 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00001 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00001 0.00000 0.00006 0.00000 -0.00022 43 3PX 0.00000 0.00000 0.00000 -0.00018 0.00000 44 3PY -0.00008 0.00000 -0.00035 0.00000 -0.00268 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S -0.00035 0.00000 0.00010 0.00000 -0.00149 47 4PX 0.00000 0.00000 0.00000 -0.00126 0.00000 48 4PY -0.00268 0.00000 -0.00149 0.00000 -0.00846 49 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 -0.00001 0.00000 0.00001 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00001 0.00000 0.00001 56 2S 0.00001 -0.00013 0.00019 0.00000 0.00023 57 3PX 0.00000 0.00000 0.00000 -0.00011 0.00000 58 3PY 0.00000 -0.00001 -0.00021 0.00000 -0.00006 59 3PZ -0.00001 -0.00002 -0.00003 0.00000 -0.00029 60 4PX 0.00000 0.00000 0.00000 -0.00133 0.00000 61 4PY -0.00004 -0.00077 -0.00179 0.00000 -0.00018 62 4PZ -0.00053 -0.00159 -0.00006 0.00000 -0.00128 31 32 33 34 35 31 4PZ 0.23941 32 5D 0 0.00000 0.00070 33 5D+1 0.00000 0.00000 0.00032 34 5D-1 0.00000 0.00000 0.00000 0.00173 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00123 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 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 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 -0.00001 0.00000 0.00000 -0.00001 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 49 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S -0.00004 0.00000 0.00000 0.00000 0.00000 56 2S -0.00098 0.00000 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY -0.00057 0.00000 0.00000 0.00000 0.00000 59 3PZ -0.00087 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00387 0.00002 0.00000 0.00000 0.00000 62 4PZ -0.00480 0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 5D-2 0.00095 37 3 Cl 1S 0.00000 2.16363 38 2S 0.00000 -0.16757 2.40716 39 2PX 0.00000 0.00000 0.00000 2.11575 40 2PY 0.00000 0.00000 0.00000 0.00000 2.10199 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00107 -0.16709 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 -0.10731 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 -0.09519 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00262 -0.07613 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 -0.01611 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 -0.01137 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001 41 42 43 44 45 41 2PZ 2.11427 42 3S 0.00000 1.15653 43 3PX 0.00000 0.00000 0.98809 44 3PY 0.00000 0.00000 0.00000 0.89102 45 3PZ -0.10614 0.00000 0.00000 0.00000 0.98096 46 4S 0.00000 0.40394 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.33129 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.22472 0.00000 49 4PZ -0.01464 0.00000 0.00000 0.00000 0.29815 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00001 0.00000 0.00001 -0.00013 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 59 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 60 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 61 4PY 0.00001 -0.00010 0.00000 -0.00004 -0.00077 62 4PZ 0.00002 -0.00022 0.00000 -0.00053 -0.00159 46 47 48 49 50 46 4S 0.23944 47 4PX 0.00000 0.28716 48 4PY 0.00000 0.00000 0.15345 49 4PZ 0.00000 0.00000 0.00000 0.23941 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00070 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00001 0.00000 0.00001 -0.00004 0.00000 56 2S 0.00019 0.00000 0.00023 -0.00098 0.00000 57 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 58 3PY -0.00021 0.00000 -0.00006 -0.00057 0.00000 59 3PZ -0.00003 0.00000 -0.00029 -0.00087 0.00000 60 4PX 0.00000 -0.00133 0.00000 0.00000 0.00000 61 4PY -0.00179 0.00000 -0.00018 -0.00387 0.00002 62 4PZ -0.00006 0.00000 -0.00128 -0.00480 0.00001 51 52 53 54 55 51 5D+1 0.00032 52 5D-1 0.00000 0.00173 53 5D+2 0.00000 0.00000 0.00123 54 5D-2 0.00000 0.00000 0.00000 0.00095 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.16376 56 2S 0.00000 0.00000 0.00000 0.00000 0.31595 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 1.17623 57 3PX 0.00000 0.56803 58 3PY 0.00000 0.00000 0.59551 59 3PZ 0.00000 0.00000 0.00000 0.46839 60 4PX 0.00000 0.36439 0.00000 0.00000 0.50694 61 4PY 0.00000 0.00000 0.37140 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.22615 0.00000 61 62 61 4PY 0.50199 62 4PZ 0.00000 0.23895 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99576 3 2PX 1.98685 4 2PY 1.98837 5 2PZ 1.98820 6 3S 0.84388 7 3PX 0.22837 8 3PY 0.49795 9 3PZ 0.50989 10 4S -0.00867 11 4PX 0.08107 12 4PY 0.03921 13 4PZ 0.00689 14 5D 0 0.08399 15 5D+1 0.03477 16 5D-1 0.10236 17 5D+2 0.04335 18 5D-2 0.04015 19 2 Cl 1S 1.99966 20 2S 1.99695 21 2PX 1.99156 22 2PY 1.99040 23 2PZ 1.99134 24 3S 1.41134 25 3PX 1.24242 26 3PY 1.15674 27 3PZ 1.23681 28 4S 0.52020 29 4PX 0.64113 30 4PY 0.43545 31 4PZ 0.56545 32 5D 0 0.00134 33 5D+1 0.00056 34 5D-1 0.00458 35 5D+2 0.00330 36 5D-2 0.00165 37 3 Cl 1S 1.99966 38 2S 1.99695 39 2PX 1.99156 40 2PY 1.99040 41 2PZ 1.99134 42 3S 1.41134 43 3PX 1.24242 44 3PY 1.15674 45 3PZ 1.23681 46 4S 0.52020 47 4PX 0.64113 48 4PY 0.43545 49 4PZ 0.56545 50 5D 0 0.00134 51 5D+1 0.00056 52 5D-1 0.00458 53 5D+2 0.00330 54 5D-2 0.00165 55 4 Br 1S 0.48111 56 2S 1.47754 57 3PX 0.95310 58 3PY 0.98706 59 3PZ 0.82242 60 4PX 0.92104 61 4PY 0.91347 62 4PZ 0.60038 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271516 0.385531 0.385531 0.419512 2 Cl 0.385531 16.844269 -0.019420 -0.019480 3 Cl 0.385531 -0.019420 16.844269 -0.019480 4 Br 0.419512 -0.019480 -0.019480 6.775558 Mulliken charges: 1 1 Al 0.537910 2 Cl -0.190900 3 Cl -0.190900 4 Br -0.156111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537910 2 Cl -0.190900 3 Cl -0.190900 4 Br -0.156111 APT charges: 1 1 Al 1.647580 2 Cl -0.570106 3 Cl -0.570106 4 Br -0.507368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.647580 2 Cl -0.570106 3 Cl -0.570106 4 Br -0.507368 Electronic spatial extent (au): = 910.1376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1160 Tot= 0.1160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5835 YY= -56.7524 ZZ= -56.8269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8041 YY= -2.3648 ZZ= -2.4393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1270 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8906 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3115 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2404 YYYY= -564.4041 ZZZZ= -739.0157 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6728 XXZZ= -135.4612 YYZZ= -220.8516 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088303530173D+02 E-N=-3.210421953670D+03 KE= 1.164928319933D+03 Symmetry A1 KE= 6.168586493557D+02 Symmetry A2 KE= 4.563122941295D+01 Symmetry B1 KE= 6.619400770573D+01 Symmetry B2 KE= 4.362444334590D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.539807 137.061499 2 (A1)--O -101.539802 137.062122 3 (A1)--O -56.147924 79.224137 4 (B2)--O -9.473766 21.707923 5 (A1)--O -9.473748 21.709793 6 (B2)--O -7.233351 20.533711 7 (A1)--O -7.233328 20.537528 8 (B1)--O -7.229042 20.546163 9 (A2)--O -7.229025 20.548959 10 (B2)--O -7.228202 20.546732 11 (A1)--O -7.228197 20.547621 12 (A1)--O -4.238696 10.838655 13 (B1)--O -2.794227 9.821797 14 (A1)--O -2.790268 9.803768 15 (B2)--O -2.789781 9.802788 16 (A1)--O -0.844717 2.956660 17 (B2)--O -0.833009 3.127374 18 (A1)--O -0.781294 0.542697 19 (A1)--O -0.468064 1.898095 20 (B2)--O -0.407632 2.267448 21 (A1)--O -0.392772 1.349335 22 (B1)--O -0.369527 1.947274 23 (A1)--O -0.353074 1.958914 24 (A2)--O -0.351060 2.266656 25 (B2)--O -0.347341 2.051842 26 (B1)--O -0.327032 0.781769 27 (B2)--O -0.317209 1.022900 28 (A1)--V -0.071353 1.582047 29 (B1)--V -0.059440 1.180775 30 (B2)--V 0.047933 0.953041 31 (A1)--V 0.050781 0.995013 32 (A1)--V 0.089036 1.066144 33 (B1)--V 0.143909 0.918489 34 (A1)--V 0.164876 1.485415 35 (B2)--V 0.174184 1.650648 36 (B2)--V 0.332900 1.696968 37 (A1)--V 0.337388 1.770338 38 (A2)--V 0.362864 1.712397 39 (A1)--V 0.377535 1.223109 40 (B1)--V 0.379901 1.414006 41 (A2)--V 0.454661 2.384405 42 (A1)--V 0.459566 2.401552 43 (B2)--V 0.461392 2.148683 44 (B1)--V 0.485020 2.114541 45 (B2)--V 0.532626 2.123608 46 (A1)--V 0.550547 2.265899 47 (B1)--V 0.560709 1.676761 48 (A1)--V 0.596145 2.492599 49 (A1)--V 0.617392 2.284832 50 (B2)--V 0.619973 2.563817 51 (B2)--V 0.657712 2.879538 52 (A2)--V 0.847255 2.625323 53 (B2)--V 0.848833 2.628276 54 (B1)--V 0.849180 2.628972 55 (A1)--V 0.855601 2.627242 56 (B2)--V 0.897383 2.751393 57 (B1)--V 0.913224 2.679139 58 (A2)--V 0.950983 2.635633 59 (A1)--V 0.998236 2.738948 60 (A1)--V 1.199380 3.074739 61 (B2)--V 1.273321 3.217130 62 (A1)--V 19.061554 4.346008 Total kinetic energy from orbitals= 1.164928319933D+03 Exact polarizability: 32.508 0.000 55.430 0.000 0.000 65.719 Approx polarizability: 42.122 0.000 74.868 0.000 0.000 91.670 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2588 -1.7677 0.0014 0.0017 0.0028 3.1957 Low frequencies --- 120.7411 133.8022 185.6850 Diagonal vibrational polarizability: 25.8918158 23.0568792 26.7671555 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2 A1 B1 Frequencies -- 120.7411 133.8022 185.6850 Red. masses -- 37.6584 39.5818 28.4741 Frc consts -- 0.3235 0.4175 0.5784 IR Inten -- 5.3065 6.3974 33.1729 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.47 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.18 0.55 0.00 0.42 0.48 -0.25 0.00 0.00 3 17 0.00 -0.18 -0.55 0.00 -0.42 0.48 -0.25 0.00 0.00 4 35 0.00 0.32 0.00 0.00 0.00 -0.34 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 313.8211 551.7893 614.6067 Red. masses -- 39.5846 29.7153 29.1647 Frc consts -- 2.2969 5.3306 6.4909 IR Inten -- 6.5931 173.6601 186.1423 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.39 0.00 0.00 0.88 0.00 0.85 0.00 2 17 0.00 0.54 -0.26 0.00 0.27 -0.18 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.26 0.00 -0.27 -0.18 0.00 -0.32 -0.18 4 35 0.00 0.00 0.36 0.00 0.00 -0.14 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 817.101141495.512312312.61345 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10600 0.05792 0.03745 Rotational constants (GHZ): 2.20871 1.20677 0.78039 Zero-point vibrational energy 11486.8 (Joules/Mol) 2.74541 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.72 192.51 267.16 451.52 793.90 (Kelvin) 884.28 Zero-point correction= 0.004375 (Hartree/Particle) Thermal correction to Energy= 0.009903 Thermal correction to Enthalpy= 0.010847 Thermal correction to Gibbs Free Energy= -0.027167 Sum of electronic and zero-point Energies= -1176.185765 Sum of electronic and thermal Energies= -1176.180238 Sum of electronic and thermal Enthalpies= -1176.179294 Sum of electronic and thermal Free Energies= -1176.217307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.214 15.457 80.006 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.048 Vibrational 4.436 9.495 10.557 Vibration 1 0.609 1.932 3.088 Vibration 2 0.613 1.920 2.891 Vibration 3 0.632 1.859 2.270 Vibration 4 0.702 1.647 1.342 Vibration 5 0.907 1.136 0.540 Vibration 6 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.313205D+13 12.495828 28.772707 Total V=0 0.322276D+15 14.508228 33.406431 Vib (Bot) 0.113581D+00 -0.944696 -2.175242 Vib (Bot) 1 0.169224D+01 0.228461 0.526051 Vib (Bot) 2 0.152216D+01 0.182460 0.420130 Vib (Bot) 3 0.107952D+01 0.033232 0.076519 Vib (Bot) 4 0.601208D+00 -0.220975 -0.508815 Vib (Bot) 5 0.283918D+00 -0.546807 -1.259070 Vib (Bot) 6 0.239295D+00 -0.621066 -1.430057 Vib (V=0) 0.116870D+02 1.067705 2.458481 Vib (V=0) 1 0.226456D+01 0.354983 0.817379 Vib (V=0) 2 0.210218D+01 0.322669 0.742973 Vib (V=0) 3 0.168969D+01 0.227808 0.524547 Vib (V=0) 4 0.128195D+01 0.107872 0.248385 Vib (V=0) 5 0.107499D+01 0.031403 0.072308 Vib (V=0) 6 0.105431D+01 0.022969 0.052889 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.300885D+06 5.478401 12.614484 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000011762 2 17 0.000000000 0.000012175 -0.000042910 3 17 0.000000000 -0.000012175 -0.000042910 4 35 0.000000000 0.000000000 0.000074058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074058 RMS 0.000028287 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081755 RMS 0.000050084 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17596 R2 0.00563 0.17596 R3 0.00503 0.00503 0.13950 A1 0.00490 0.00490 -0.00850 0.05985 A2 0.00395 -0.00885 0.00425 -0.02992 0.05795 A3 -0.00885 0.00395 0.00425 -0.02992 -0.02802 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05795 D1 0.00000 0.03973 ITU= 0 Eigenvalues --- 0.03973 0.08407 0.08668 0.14093 0.17222 Eigenvalues --- 0.18326 Angle between quadratic step and forces= 15.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080016 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94733 0.00003 0.00000 0.00020 0.00020 3.94753 R2 3.94733 0.00003 0.00000 0.00020 0.00020 3.94753 R3 4.28805 0.00007 0.00000 0.00043 0.00043 4.28849 A1 2.09398 -0.00008 0.00000 -0.00089 -0.00089 2.09309 A2 2.09460 0.00004 0.00000 0.00045 0.00045 2.09505 A3 2.09460 0.00004 0.00000 0.00045 0.00045 2.09505 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-7.717225D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2691 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 119.9763 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.0118 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0118 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|Gen|Al1Br1Cl2|MJ1516|24 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||lol||0,1|Al,0.,0.,-0.5656055558|Cl,0.,1.8087700141,-1.61039 79687|Cl,0.,-1.8087700141,-1.6103979687|Br,0.,0.,1.7035346232||Version =EM64W-G09RevD.01|State=1-A1|HF=-1176.1901403|RMSD=5.657e-010|RMSF=2.8 29e-005|ZeroPoint=0.0043751|Thermal=0.0099026|Dipole=0.,0.,-0.0456261| DipoleDeriv=0.870269,0.,0.,0.,2.0146318,0.,0.,0.,2.0578385,-0.2943082, 0.,0.,0.,-0.8373448,0.2981795,0.,0.277071,-0.5786651,-0.2943082,0.,0., 0.,-0.8373448,-0.2981795,0.,-0.277071,-0.5786651,-0.2816527,0.,0.,0.,- 0.3399421,0.,0.,0.,-0.9005083|Polar=32.5075244,0.,55.4302463,0.,0.,65. 7190548|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.02897682,0.,0.2617163 3,0.,0.,0.22858893,-0.00992523,0.,0.,0.00340453,0.,-0.12623460,0.06657 113,0.,0.13498964,0.,0.06711826,-0.04985506,0.,-0.07115909,0.05236616, -0.00992523,0.,0.,0.00339102,0.,0.,0.00340453,0.,-0.12623460,-0.066571 13,0.,-0.00871239,-0.00184763,0.,0.13498964,0.,-0.06711826,-0.04985506 ,0.,0.00184763,0.00280056,0.,0.07115909,0.05236616,-0.00912637,0.,0.,0 .00312967,0.,0.,0.00312967,0.,0.,0.00286702,0.,-0.00924714,0.,0.,-0.00 004265,0.00588846,0.,-0.00004265,-0.00588846,0.,0.00933244,0.,0.,-0.12 887881,0.,0.00274034,-0.00531167,0.,-0.00274034,-0.00531167,0.,0.,0.13 950215||0.,0.,-0.00001176,0.,-0.00001218,0.00004291,0.,0.00001218,0.00 004291,0.,0.,-0.00007406|||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 14:54:32 2019.