Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5212. 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 21-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AlCl2Br_OPT.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(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=-5,82=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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- AlCl2Br Optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 1.9399 -1.67573 Cl 0. -1.9399 -1.67573 Br 0. 0. 1.83427 Al 0. 0. -0.55573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.24 estimate D2E/DX2 ! ! R2 R(2,4) 2.24 estimate D2E/DX2 ! ! R3 R(3,4) 2.39 estimate D2E/DX2 ! ! A1 A(1,4,2) 120.0 estimate D2E/DX2 ! ! A2 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A3 A(2,4,3) 120.0 estimate D2E/DX2 ! ! D1 D(1,4,3,2) 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 17 0 0.000000 1.939897 -1.675732 2 17 0 0.000000 -1.939897 -1.675732 3 35 0 0.000000 0.000000 1.834268 4 13 0 0.000000 0.000000 -0.555732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.879794 0.000000 3 Br 4.010399 4.010399 0.000000 4 Al 2.240000 2.240000 2.390000 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 17 0 0.000000 1.939897 -1.675732 2 17 0 0.000000 -1.939897 -1.675732 3 35 0 0.000000 0.000000 1.834268 4 13 0 0.000000 0.000000 -0.555732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202091 1.0767653 0.6899006 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 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 4 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 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 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 **** 4 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 **** 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 195.3886054082 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= 185 LenP2D= 1290. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 4.39D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (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=2831268. 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) = -1176.17460858 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0100 ********************************************************************** 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) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.54300-101.54300 -56.18106 -9.47437 -9.47436 Alpha occ. eigenvalues -- -7.23477 -7.23476 -7.22949 -7.22947 -7.22879 Alpha occ. eigenvalues -- -7.22878 -4.26428 -2.82052 -2.81584 -2.81532 Alpha occ. eigenvalues -- -0.83084 -0.82360 -0.77861 -0.46226 -0.39858 Alpha occ. eigenvalues -- -0.38682 -0.35849 -0.34720 -0.34454 -0.34204 Alpha occ. eigenvalues -- -0.32677 -0.31943 Alpha virt. eigenvalues -- -0.11351 -0.08093 0.02389 0.02545 0.07998 Alpha virt. eigenvalues -- 0.14534 0.15120 0.15520 0.34377 0.34846 Alpha virt. eigenvalues -- 0.35230 0.36665 0.39283 0.46944 0.47129 Alpha virt. eigenvalues -- 0.47346 0.49349 0.51667 0.51969 0.55288 Alpha virt. eigenvalues -- 0.56216 0.56815 0.61126 0.64935 0.85267 Alpha virt. eigenvalues -- 0.85320 0.85334 0.85569 0.87644 0.88637 Alpha virt. eigenvalues -- 0.90881 0.94010 1.12212 1.17843 18.86572 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.948910 -0.012604 -0.013249 0.334373 2 Cl -0.012604 16.948910 -0.013249 0.334373 3 Br -0.013249 -0.013249 6.838921 0.373924 4 Al 0.334373 0.334373 0.373924 11.256127 Mulliken charges: 1 1 Cl -0.257429 2 Cl -0.257429 3 Br -0.186345 4 Al 0.701203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.257429 2 Cl -0.257429 3 Br -0.186345 4 Al 0.701203 Electronic spatial extent (au): = 1020.6458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1571 Tot= 0.1571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0931 YY= -58.7768 ZZ= -58.3769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6558 YY= -3.0278 ZZ= -2.6280 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 71.2101 XYY= 0.0000 XXY= 0.0000 XXZ= 19.3776 XZZ= 0.0000 YZZ= 0.0000 YYZ= 27.0515 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.6658 YYYY= -649.1407 ZZZZ= -829.3019 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1533 XXZZ= -151.0398 YYZZ= -252.3134 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.953886054082D+02 E-N=-3.182967442908D+03 KE= 1.164484859396D+03 Symmetry A1 KE= 6.166191006431D+02 Symmetry A2 KE= 4.562221018523D+01 Symmetry B1 KE= 6.623295318410D+01 Symmetry B2 KE= 4.360105953833D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 185 LenP2D= 1290. 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 17 0.000000000 -0.033228791 0.018909849 2 17 0.000000000 0.033228791 0.018909849 3 35 0.000000000 0.000000000 -0.026893266 4 13 0.000000000 0.000000000 -0.010926432 ------------------------------------------------------------------- Cartesian Forces: Max 0.033228791 RMS 0.017715588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038231902 RMS 0.022826304 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 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.08882 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 0.00373 ITU= 0 Eigenvalues --- 0.00373 0.08882 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.17234800D-02 EMin= 3.72915823D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.11311001 RMS(Int)= 0.00003639 Iteration 2 RMS(Cart)= 0.00006732 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.20D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03823 0.00000 -0.16030 -0.16030 4.07268 R2 4.23299 -0.03823 0.00000 -0.16030 -0.16030 4.07268 R3 4.51645 -0.02689 0.00000 -0.19647 -0.19647 4.31998 A1 2.09440 -0.00067 0.00000 -0.00200 -0.00200 2.09240 A2 2.09440 0.00034 0.00000 0.00100 0.00100 2.09539 A3 2.09440 0.00034 0.00000 0.00100 0.00100 2.09539 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.038232 0.000450 NO RMS Force 0.022826 0.000300 NO Maximum Displacement 0.185666 0.001800 NO RMS Displacement 0.113113 0.001200 NO Predicted change in Energy=-1.143707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 1.865356 -1.629464 2 17 0 0.000000 -1.865356 -1.629464 3 35 0 0.000000 0.000000 1.736018 4 13 0 0.000000 0.000000 -0.550017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.730712 0.000000 3 Br 3.847859 3.847859 0.000000 4 Al 2.155170 2.155170 2.286035 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 17 0 0.000000 1.865356 -1.607618 2 17 0 0.000000 -1.865356 -1.607618 3 35 0 0.000000 0.000000 1.757864 4 13 0 0.000000 0.000000 -0.528171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0767411 1.1717142 0.7490782 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 203.3166493559 Hartrees. Warning! Br atom 3 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= 1311. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.97D-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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AlCl2Br_OPT.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=2831268. 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) = -1176.18744810 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1311. 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 17 0.000000000 -0.017261059 0.009684803 2 17 0.000000000 0.017261059 0.009684803 3 35 0.000000000 0.000000000 -0.005406157 4 13 0.000000000 0.000000000 -0.013963448 ------------------------------------------------------------------- Cartesian Forces: Max 0.017261059 RMS 0.009163713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019790664 RMS 0.010779161 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= -1.28D-02 DEPred=-1.14D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14299 R2 -0.02788 0.14299 R3 -0.00004 -0.00004 0.10945 A1 -0.00120 -0.00120 -0.00080 0.24998 A2 0.00060 0.00060 0.00040 0.00001 0.24999 A3 0.00060 0.00060 0.00040 0.00001 -0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24999 D1 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.10944 0.11508 0.17088 0.25000 Eigenvalues --- 0.25001 RFO step: Lambda=-1.67831843D-03 EMin= 3.72915823D-03 Quartic linear search produced a step of 0.53925. Iteration 1 RMS(Cart)= 0.07251556 RMS(Int)= 0.00006751 Iteration 2 RMS(Cart)= 0.00011980 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.71D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07268 -0.01979 -0.08645 -0.05466 -0.14111 3.93157 R2 4.07268 -0.01979 -0.08645 -0.05466 -0.14111 3.93157 R3 4.31998 -0.00541 -0.10595 0.09375 -0.01219 4.30779 A1 2.09240 -0.00071 -0.00108 -0.00298 -0.00405 2.08834 A2 2.09539 0.00036 0.00054 0.00149 0.00203 2.09742 A3 2.09539 0.00036 0.00054 0.00149 0.00203 2.09742 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019791 0.000450 NO RMS Force 0.010779 0.000300 NO Maximum Displacement 0.126132 0.001800 NO RMS Displacement 0.072482 0.001200 NO Predicted change in Energy=-3.354536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 1.798610 -1.610975 2 17 0 0.000000 -1.798610 -1.610975 3 35 0 0.000000 0.000000 1.714302 4 13 0 0.000000 0.000000 -0.565280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.597220 0.000000 3 Br 3.780538 3.780538 0.000000 4 Al 2.080499 2.080499 2.279582 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 17 0 0.000000 1.798610 -1.585107 2 17 0 0.000000 -1.798610 -1.585107 3 35 0 0.000000 0.000000 1.740171 4 13 0 0.000000 0.000000 -0.539411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2337359 1.1983026 0.7799130 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 209.3755507252 Hartrees. Warning! Br atom 3 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= 3.63D-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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AlCl2Br_OPT.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=2831268. 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) = -1176.19006482 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 17 0.000000000 0.002606080 -0.001186911 2 17 0.000000000 -0.002606080 -0.001186911 3 35 0.000000000 0.000000000 -0.002548100 4 13 0.000000000 0.000000000 0.004921921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004921921 RMS 0.001981559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002849541 RMS 0.001834680 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= -2.62D-03 DEPred=-3.35D-03 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 8.4853D-01 5.9997D-01 Trust test= 7.80D-01 RLast= 2.00D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16539 R2 -0.00548 0.16539 R3 0.00539 0.00539 0.10950 A1 0.00157 0.00157 0.00007 0.25018 A2 -0.00078 -0.00078 -0.00003 -0.00009 0.25005 A3 -0.00078 -0.00078 -0.00003 -0.00009 0.00005 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25005 D1 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.10837 0.16096 0.17088 0.25000 Eigenvalues --- 0.25036 RFO step: Lambda=-7.84567614D-05 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.10496. Iteration 1 RMS(Cart)= 0.01173957 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.36D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93157 0.00285 0.01481 0.00156 0.01637 3.94794 R2 3.93157 0.00285 0.01481 0.00156 0.01637 3.94794 R3 4.30779 -0.00255 0.00128 -0.02643 -0.02515 4.28264 A1 2.08834 0.00074 0.00043 0.00231 0.00273 2.09108 A2 2.09742 -0.00037 -0.00021 -0.00115 -0.00137 2.09605 A3 2.09742 -0.00037 -0.00021 -0.00115 -0.00137 2.09605 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002850 0.000450 NO RMS Force 0.001835 0.000300 NO Maximum Displacement 0.017081 0.001800 NO RMS Displacement 0.011746 0.001200 NO Predicted change in Energy=-8.577739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 1.807530 -1.608591 2 17 0 0.000000 -1.807530 -1.608591 3 35 0 0.000000 0.000000 1.705264 4 13 0 0.000000 0.000000 -0.561009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.615060 0.000000 3 Br 3.774758 3.774758 0.000000 4 Al 2.089160 2.089160 2.266273 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 17 0 0.000000 1.807530 -1.580530 2 17 0 0.000000 -1.807530 -1.580530 3 35 0 0.000000 0.000000 1.733324 4 13 0 0.000000 0.000000 -0.532949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2117434 1.2070916 0.7809025 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 208.8747220113 Hartrees. Warning! Br atom 3 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AlCl2Br_OPT.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=2831268. 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) = -1176.19013452 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 17 0.000000000 -0.000031829 0.000072198 2 17 0.000000000 0.000031829 0.000072198 3 35 0.000000000 0.000000000 0.000778218 4 13 0.000000000 0.000000000 -0.000922614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922614 RMS 0.000349916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778218 RMS 0.000301478 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= -6.97D-05 DEPred=-8.58D-05 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 1.0090D+00 1.0303D-01 Trust test= 8.12D-01 RLast= 3.43D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17186 R2 0.00098 0.17186 R3 -0.00337 -0.00337 0.12819 A1 -0.00015 -0.00015 0.00201 0.24849 A2 0.00007 0.00007 -0.00100 0.00076 0.24962 A3 0.00007 0.00007 -0.00100 0.00076 -0.00038 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24962 D1 0.00000 0.00373 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.12764 0.17088 0.17334 0.24778 Eigenvalues --- 0.25000 RFO step: Lambda=-2.35268224D-06 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.11631. Iteration 1 RMS(Cart)= 0.00180912 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.46D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94794 -0.00006 -0.00190 0.00166 -0.00025 3.94769 R2 3.94794 -0.00006 -0.00190 0.00166 -0.00025 3.94769 R3 4.28264 0.00078 0.00293 0.00312 0.00604 4.28868 A1 2.09108 0.00012 -0.00032 0.00076 0.00045 2.09152 A2 2.09605 -0.00006 0.00016 -0.00038 -0.00022 2.09583 A3 2.09605 -0.00006 0.00016 -0.00038 -0.00022 2.09583 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.004088 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-2.409728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 1.807650 -1.609156 2 17 0 0.000000 -1.807650 -1.609156 3 35 0 0.000000 0.000000 1.707427 4 13 0 0.000000 0.000000 -0.562042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.615300 0.000000 3 Br 3.777211 3.777211 0.000000 4 Al 2.089030 2.089030 2.269470 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 17 0 0.000000 1.807650 -1.581620 2 17 0 0.000000 -1.807650 -1.581620 3 35 0 0.000000 0.000000 1.734962 4 13 0 0.000000 0.000000 -0.534507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2114500 1.2049822 0.7799826 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 208.8273314228 Hartrees. Warning! Br atom 3 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AlCl2Br_OPT.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=2831268. 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) = -1176.19013679 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0097 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 17 0.000000000 -0.000019511 0.000070981 2 17 0.000000000 0.000019511 0.000070981 3 35 0.000000000 0.000000000 -0.000060627 4 13 0.000000000 0.000000000 -0.000081335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081335 RMS 0.000041962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135908 RMS 0.000072591 Search for a local minimum. Step number 5 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 5 DE= -2.28D-06 DEPred=-2.41D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-03 DXNew= 1.0090D+00 1.8226D-02 Trust test= 9.45D-01 RLast= 6.08D-03 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17553 R2 0.00465 0.17553 R3 0.00545 0.00545 0.14149 A1 0.00052 0.00052 -0.01968 0.24147 A2 -0.00026 -0.00026 0.00984 0.00427 0.24787 A3 -0.00026 -0.00026 0.00984 0.00427 -0.00213 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24787 D1 0.00000 0.00373 ITU= 1 1 1 1 0 Eigenvalues --- 0.00373 0.13446 0.17088 0.18147 0.24294 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.66283347D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95072 0.04928 Iteration 1 RMS(Cart)= 0.00049684 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.29D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94769 -0.00005 0.00001 -0.00030 -0.00028 3.94741 R2 3.94769 -0.00005 0.00001 -0.00030 -0.00028 3.94741 R3 4.28868 -0.00006 -0.00030 0.00001 -0.00029 4.28838 A1 2.09152 0.00014 -0.00002 0.00057 0.00055 2.09207 A2 2.09583 -0.00007 0.00001 -0.00029 -0.00027 2.09556 A3 2.09583 -0.00007 0.00001 -0.00029 -0.00027 2.09556 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-7.984435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.089 -DE/DX = -0.0001 ! ! R2 R(2,4) 2.089 -DE/DX = -0.0001 ! ! R3 R(3,4) 2.2695 -DE/DX = -0.0001 ! ! A1 A(1,4,2) 119.8353 -DE/DX = 0.0001 ! ! A2 A(1,4,3) 120.0823 -DE/DX = -0.0001 ! ! A3 A(2,4,3) 120.0823 -DE/DX = -0.0001 ! ! D1 D(1,4,3,2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 1.807650 -1.609156 2 17 0 0.000000 -1.807650 -1.609156 3 35 0 0.000000 0.000000 1.707427 4 13 0 0.000000 0.000000 -0.562042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.615300 0.000000 3 Br 3.777211 3.777211 0.000000 4 Al 2.089030 2.089030 2.269470 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 17 0 0.000000 1.807650 -1.581620 2 17 0 0.000000 -1.807650 -1.581620 3 35 0 0.000000 0.000000 1.734962 4 13 0 0.000000 0.000000 -0.534507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2114500 1.2049822 0.7799826 ********************************************************************** 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 -- -101.53977-101.53976 -56.14797 -9.47372 -9.47370 Alpha occ. eigenvalues -- -7.23331 -7.23328 -7.22900 -7.22898 -7.22816 Alpha occ. eigenvalues -- -7.22815 -4.23873 -2.79426 -2.79030 -2.78982 Alpha occ. eigenvalues -- -0.84467 -0.83293 -0.78136 -0.46804 -0.40755 Alpha occ. eigenvalues -- -0.39281 -0.36949 -0.35310 -0.35099 -0.34723 Alpha occ. eigenvalues -- -0.32710 -0.31729 Alpha virt. eigenvalues -- -0.07144 -0.05948 0.04773 0.05092 0.08901 Alpha virt. eigenvalues -- 0.14391 0.16492 0.17409 0.33293 0.33746 Alpha virt. eigenvalues -- 0.36290 0.37748 0.37982 0.45478 0.45953 Alpha virt. eigenvalues -- 0.46162 0.48494 0.53246 0.55040 0.56069 Alpha virt. eigenvalues -- 0.59621 0.61687 0.62013 0.65794 0.84731 Alpha virt. eigenvalues -- 0.84890 0.84922 0.85564 0.89709 0.91340 Alpha virt. eigenvalues -- 0.95079 0.99839 1.19901 1.27347 19.06126 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.844502 -0.019546 -0.019397 0.385475 2 Cl -0.019546 16.844502 -0.019397 0.385475 3 Br -0.019397 -0.019397 6.775546 0.419364 4 Al 0.385475 0.385475 0.419364 11.271502 Mulliken charges: 1 1 Cl -0.191034 2 Cl -0.191034 3 Br -0.156117 4 Al 0.538184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.191034 2 Cl -0.191034 3 Br -0.156117 4 Al 0.538184 Electronic spatial extent (au): = 910.2909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1075 Tot= 0.1075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5844 YY= -56.7532 ZZ= -56.8395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8079 YY= -2.3608 ZZ= -2.4471 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1823 XYY= 0.0000 XXY= 0.0000 XXZ= 17.9070 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3264 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2429 YYYY= -563.8852 ZZZZ= -740.0232 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5734 XXZZ= -135.6411 YYZZ= -220.9061 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088273314228D+02 E-N=-3.210416058679D+03 KE= 1.164927543167D+03 Symmetry A1 KE= 6.168573443361D+02 Symmetry A2 KE= 4.563151152014D+01 Symmetry B1 KE= 6.619362019979D+01 Symmetry B2 KE= 4.362450671112D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|Gen|Al1Br1Cl2|LMF12|21-Oct- 2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||AlCl2Br Optimisation||0,1|Cl,0.,1.8076500149,-1.6091557294|Cl,0.,-1.807650014 9,-1.6091557294|Br,0.,0.,1.7074270704|Al,0.,0.,-0.5620424517||Version= EM64W-G09RevD.01|State=1-A1|HF=-1176.1901368|RMSD=4.851e-009|RMSF=4.19 6e-005|Dipole=0.,0.,-0.0423105|Quadrupole=3.574578,-1.7552082,-1.81936 98,0.,0.,0.|PG=C02V [C2(Al1Br1),SGV(Cl2)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 14:30:21 2014.