Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AlBr2Cl _MONOMER_OPT_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultrafin e pseudo=read ---------------------------------------------------------------------- 1/7=10,14=-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=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- SO AlBr2Cl monomer optimisation 2 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.53446 Cl 0. 1.80768 -1.58172 Cl 0. -1.80768 -1.58172 Br 0. 0. 1.73504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0891 estimate D2E/DX2 ! ! R2 R(1,3) 2.0891 estimate D2E/DX2 ! ! R3 R(1,4) 2.2695 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8293 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0854 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0854 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 -0.534461 2 17 0 0.000000 1.807684 -1.581722 3 17 0 0.000000 -1.807684 -1.581722 4 35 0 0.000000 0.000000 1.735044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089133 0.000000 3 Cl 2.089133 3.615368 0.000000 4 Br 2.269505 3.777388 3.777388 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 -0.534461 2 17 0 0.000000 1.807684 -1.581722 3 17 0 0.000000 -1.807684 -1.581722 4 35 0 0.000000 0.000000 1.735044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2113668 1.2048574 0.7799200 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 208.8190964216 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= 1322. 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 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) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (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=2833740. 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) = -1176.19014015 A.U. after 12 cycles NFock= 12 Conv=0.15D-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) (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 -- -101.53976-101.53976 -56.14800 -9.47372 -9.47370 Alpha occ. eigenvalues -- -7.23330 -7.23328 -7.22899 -7.22898 -7.22815 Alpha occ. eigenvalues -- -7.22815 -4.23875 -2.79428 -2.79032 -2.78984 Alpha occ. eigenvalues -- -0.84466 -0.83292 -0.78137 -0.46804 -0.40754 Alpha occ. eigenvalues -- -0.39281 -0.36948 -0.35309 -0.35098 -0.34723 Alpha occ. eigenvalues -- -0.32711 -0.31730 Alpha virt. eigenvalues -- -0.07146 -0.05949 0.04771 0.05091 0.08900 Alpha virt. eigenvalues -- 0.14392 0.16492 0.17407 0.33294 0.33747 Alpha virt. eigenvalues -- 0.36290 0.37749 0.37981 0.45480 0.45955 Alpha virt. eigenvalues -- 0.46164 0.48495 0.53244 0.55039 0.56068 Alpha virt. eigenvalues -- 0.59623 0.61683 0.62010 0.65792 0.84732 Alpha virt. eigenvalues -- 0.84891 0.84923 0.85565 0.89706 0.91339 Alpha virt. eigenvalues -- 0.95076 0.99836 1.19895 1.27342 19.06119 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271455 0.385442 0.385442 0.419339 2 Cl 0.385442 16.844594 -0.019548 -0.019389 3 Cl 0.385442 -0.019548 16.844594 -0.019389 4 Br 0.419339 -0.019389 -0.019389 6.775561 Mulliken charges: 1 1 Al 0.538321 2 Cl -0.191099 3 Cl -0.191099 4 Br -0.156123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538321 2 Cl -0.191099 3 Cl -0.191099 4 Br -0.156123 Electronic spatial extent (au): = 910.3519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1069 Tot= 0.1069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5847 YY= -56.7546 ZZ= -56.8408 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8087 YY= -2.3613 ZZ= -2.4474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1874 XYY= 0.0000 XXY= 0.0000 XXZ= 17.9085 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3289 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2437 YYYY= -563.9149 ZZZZ= -740.0976 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5779 XXZZ= -135.6544 YYZZ= -220.9241 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088190964216D+02 E-N=-3.210399291989D+03 KE= 1.164927233453D+03 Symmetry A1 KE= 6.168571843980D+02 Symmetry A2 KE= 4.563150217313D+01 Symmetry B1 KE= 6.619362046459D+01 Symmetry B2 KE= 4.362449264171D+02 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 -0.000091932 2 17 0.000000000 -0.000018299 0.000076109 3 17 0.000000000 0.000018299 0.000076109 4 35 0.000000000 0.000000000 -0.000060286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091932 RMS 0.000045038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149184 RMS 0.000078237 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26101 R2 0.00000 0.26101 R3 0.00000 0.00000 0.11578 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 0.01967 ITU= 0 Eigenvalues --- 0.01967 0.11578 0.25000 0.25000 0.26101 Eigenvalues --- 0.26101 RFO step: Lambda=-1.87260117D-07 EMin= 1.96683368D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058404 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.53D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94789 -0.00005 0.00000 -0.00021 -0.00021 3.94768 R2 3.94789 -0.00005 0.00000 -0.00021 -0.00021 3.94768 R3 4.28874 -0.00006 0.00000 -0.00052 -0.00052 4.28822 A1 2.09142 0.00015 0.00000 0.00060 0.00060 2.09201 A2 2.09589 -0.00007 0.00000 -0.00030 -0.00030 2.09559 A3 2.09589 -0.00007 0.00000 -0.00030 -0.00030 2.09559 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000149 0.000015 NO RMS Force 0.000078 0.000010 NO Maximum Displacement 0.000952 0.000060 NO RMS Displacement 0.000584 0.000040 NO Predicted change in Energy=-9.363006D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.534689 2 17 0 0.000000 1.807902 -1.581356 3 17 0 0.000000 -1.807902 -1.581356 4 35 0 0.000000 0.000000 1.734540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089024 0.000000 3 Cl 2.089024 3.615803 0.000000 4 Br 2.269229 3.776728 3.776728 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 -0.534590 2 17 0 0.000000 1.807902 -1.581257 3 17 0 0.000000 -1.807902 -1.581257 4 35 0 0.000000 0.000000 1.734640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2108344 1.2054597 0.7801061 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 208.8282684405 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: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AlBr2Cl_MONOMER_OPT_2.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) Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. 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 6 cycles NFock= 6 Conv=0.92D-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 -0.000101500 2 17 0.000000000 0.000001911 0.000039796 3 17 0.000000000 -0.000001911 0.000039796 4 35 0.000000000 0.000000000 0.000021909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101500 RMS 0.000034104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093160 RMS 0.000044987 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.33D-07 DEPred=-9.36D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 9.44D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25728 R2 -0.00373 0.25728 R3 0.00986 0.00986 0.15909 A1 0.02444 0.02444 0.00528 0.16029 A2 -0.01222 -0.01222 -0.00264 0.04486 0.22757 A3 -0.01222 -0.01222 -0.00264 0.04486 -0.02243 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22757 D1 0.00000 0.01967 ITU= 0 0 Eigenvalues --- 0.01967 0.10338 0.15708 0.25000 0.26101 Eigenvalues --- 0.26761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.35592128D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73846 -0.73846 Iteration 1 RMS(Cart)= 0.00069972 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.53D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94768 -0.00002 -0.00015 -0.00005 -0.00021 3.94748 R2 3.94768 -0.00002 -0.00015 -0.00005 -0.00021 3.94748 R3 4.28822 0.00002 -0.00038 0.00050 0.00012 4.28834 A1 2.09201 0.00009 0.00044 0.00045 0.00089 2.09290 A2 2.09559 -0.00005 -0.00022 -0.00022 -0.00044 2.09514 A3 2.09559 -0.00005 -0.00022 -0.00022 -0.00044 2.09514 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000093 0.000015 NO RMS Force 0.000045 0.000010 NO Maximum Displacement 0.000840 0.000060 NO RMS Displacement 0.000700 0.000040 NO Predicted change in Energy=-6.713515D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535134 2 17 0 0.000000 1.808272 -1.580943 3 17 0 0.000000 -1.808272 -1.580943 4 35 0 0.000000 0.000000 1.734159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088915 0.000000 3 Cl 2.088915 3.616545 0.000000 4 Br 2.269292 3.776208 3.776208 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 -0.534972 2 17 0 0.000000 1.808272 -1.580781 3 17 0 0.000000 -1.808272 -1.580781 4 35 0 0.000000 0.000000 1.734320 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2099278 1.2059810 0.7802114 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 208.8294209388 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: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AlBr2Cl_MONOMER_OPT_2.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) Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. 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) = -1176.19014036 A.U. after 6 cycles NFock= 6 Conv=0.39D-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 -0.000017651 2 17 0.000000000 0.000013295 -0.000000518 3 17 0.000000000 -0.000013295 -0.000000518 4 35 0.000000000 0.000000000 0.000018687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018687 RMS 0.000009196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018687 RMS 0.000012109 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.67D-08 DEPred=-6.71D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26474 R2 0.00374 0.26474 R3 0.01716 0.01716 0.16486 A1 0.01726 0.01726 -0.00701 0.14692 A2 -0.00863 -0.00863 0.00351 0.05154 0.22423 A3 -0.00863 -0.00863 0.00351 0.05154 -0.02577 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22423 D1 0.00000 0.01967 ITU= 0 0 0 Eigenvalues --- 0.01967 0.08825 0.16246 0.25000 0.26101 Eigenvalues --- 0.27801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.32495 -0.55426 0.22931 Iteration 1 RMS(Cart)= 0.00014034 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.30D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94748 0.00001 -0.00002 0.00005 0.00003 3.94751 R2 3.94748 0.00001 -0.00002 0.00005 0.00003 3.94751 R3 4.28834 0.00002 0.00016 -0.00002 0.00014 4.28848 A1 2.09290 0.00002 0.00015 0.00003 0.00018 2.09308 A2 2.09514 -0.00001 -0.00008 -0.00001 -0.00009 2.09505 A3 2.09514 -0.00001 -0.00008 -0.00001 -0.00009 2.09505 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000200 0.000060 NO RMS Displacement 0.000140 0.000040 NO Predicted change in Energy=-3.399937D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535229 2 17 0 0.000000 1.808379 -1.580885 3 17 0 0.000000 -1.808379 -1.580885 4 35 0 0.000000 0.000000 1.734139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088930 0.000000 3 Cl 2.088930 3.616757 0.000000 4 Br 2.269368 3.776191 3.776191 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 -0.535068 2 17 0 0.000000 1.808379 -1.580724 3 17 0 0.000000 -1.808379 -1.580724 4 35 0 0.000000 0.000000 1.734300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2096685 1.2060254 0.7801976 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 208.8255656478 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: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AlBr2Cl_MONOMER_OPT_2.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) Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. 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) = -1176.19014036 A.U. after 5 cycles NFock= 5 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 0.000002809 2 17 0.000000000 0.000004128 -0.000001813 3 17 0.000000000 -0.000004128 -0.000001813 4 35 0.000000000 0.000000000 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004128 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004482 RMS 0.000002490 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.20D-09 DEPred=-3.40D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.63D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25070 R2 -0.01031 0.25070 R3 -0.00202 -0.00202 0.14959 A1 0.00227 0.00227 -0.01240 0.14592 A2 -0.00113 -0.00113 0.00620 0.05204 0.22398 A3 -0.00113 -0.00113 0.00620 0.05204 -0.02602 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22398 D1 0.00000 0.01967 ITU= 0 0 0 0 Eigenvalues --- 0.01967 0.08994 0.15330 0.24062 0.25000 Eigenvalues --- 0.26101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.47018 -0.60849 0.22516 -0.08686 Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.48D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94751 0.00000 0.00002 0.00000 0.00002 3.94753 R2 3.94751 0.00000 0.00002 0.00000 0.00002 3.94753 R3 4.28848 0.00000 0.00001 0.00000 0.00001 4.28849 A1 2.09308 0.00000 0.00001 0.00000 0.00001 2.09309 A2 2.09505 0.00000 -0.00001 0.00000 -0.00001 2.09505 A3 2.09505 0.00000 -0.00001 0.00000 -0.00001 2.09505 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000033 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-9.192473D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2694 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9245 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0377 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0377 -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 -0.535229 2 17 0 0.000000 1.808379 -1.580885 3 17 0 0.000000 -1.808379 -1.580885 4 35 0 0.000000 0.000000 1.734139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088930 0.000000 3 Cl 2.088930 3.616757 0.000000 4 Br 2.269368 3.776191 3.776191 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 -0.535068 2 17 0 0.000000 1.808379 -1.580724 3 17 0 0.000000 -1.808379 -1.580724 4 35 0 0.000000 0.000000 1.734300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2096685 1.2060254 0.7801976 ********************************************************************** 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 -- -101.53979-101.53979 -56.14796 -9.47375 -9.47373 Alpha occ. eigenvalues -- -7.23334 -7.23331 -7.22903 -7.22901 -7.22819 Alpha occ. eigenvalues -- -7.22818 -4.23872 -2.79425 -2.79029 -2.78981 Alpha occ. eigenvalues -- -0.84470 -0.83298 -0.78131 -0.46806 -0.40760 Alpha occ. eigenvalues -- -0.39278 -0.36951 -0.35308 -0.35104 -0.34730 Alpha occ. eigenvalues -- -0.32705 -0.31723 Alpha virt. eigenvalues -- -0.07140 -0.05946 0.04785 0.05082 0.08902 Alpha virt. eigenvalues -- 0.14391 0.16488 0.17415 0.33291 0.33742 Alpha virt. eigenvalues -- 0.36287 0.37754 0.37987 0.45471 0.45956 Alpha virt. eigenvalues -- 0.46148 0.48500 0.53256 0.55049 0.56070 Alpha virt. eigenvalues -- 0.59617 0.61717 0.62001 0.65779 0.84727 Alpha virt. eigenvalues -- 0.84886 0.84919 0.85561 0.89727 0.91328 Alpha virt. eigenvalues -- 0.95090 0.99828 1.19923 1.27336 19.06132 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271496 0.385501 0.385501 0.419418 2 Cl 0.385501 16.844367 -0.019466 -0.019445 3 Cl 0.385501 -0.019466 16.844367 -0.019445 4 Br 0.419418 -0.019445 -0.019445 6.775641 Mulliken charges: 1 1 Al 0.538083 2 Cl -0.190957 3 Cl -0.190957 4 Br -0.156169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538083 2 Cl -0.190957 3 Cl -0.190957 4 Br -0.156169 Electronic spatial extent (au): = 910.2311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1133 Tot= 0.1133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5840 YY= -56.7529 ZZ= -56.8322 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8057 YY= -2.3632 ZZ= -2.4425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1482 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8969 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3173 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2419 YYYY= -564.2244 ZZZZ= -739.4374 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6384 XXZZ= -135.5362 YYZZ= -220.8823 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088255656478D+02 E-N=-3.210412176310D+03 KE= 1.164927887893D+03 Symmetry A1 KE= 6.168580710371D+02 Symmetry A2 KE= 4.563133285367D+01 Symmetry B1 KE= 6.619386178405D+01 Symmetry B2 KE= 4.362446222177D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP85|FOpt|RB3LYP|Gen|Al1Br1Cl2|SO1612|13-D ec-2014|0||# opt=tight b3lyp/gen geom=connectivity gfinput integral=gr id=ultrafine pseudo=read||SO AlBr2Cl monomer optimisation 2||0,1|Al,0. ,0.,-0.53522901|Cl,0.,1.8083785532,-1.5808853262|Cl,0.,-1.8083785532,- 1.5808853262|Br,0.,0.,1.7341387023||Version=EM64W-G09RevD.01|State=1-A 1|HF=-1176.1901404|RMSD=5.597e-009|RMSF=2.025e-006|Dipole=0.,0.,-0.044 5647|Quadrupole=3.5729019,-1.7569876,-1.8159143,0.,0.,0.|PG=C02V [C2(A l1Br1),SGV(Cl2)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 13 00:24:29 2014.