Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3140. 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 23-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl4817\Desktop\ICL\isomers\LZY_isomer_half.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=connectivity pop= full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=3,28=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=1,6=6,7=101,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 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=3,19=2,28=1/1; 99/9=1/99; ------------ AlCl2Br FREQ ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.5015 Cl 0. 1.79088 -1.58101 Cl 0. -1.79088 -1.58101 Br 0. 0. 1.72211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0911 estimate D2E/DX2 ! ! R2 R(1,3) 2.0911 estimate D2E/DX2 ! ! R3 R(1,4) 2.2236 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8379 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.0811 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.0811 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 -0.501496 2 17 0 0.000000 1.790875 -1.581014 3 17 0 0.000000 -1.790875 -1.581014 4 35 0 0.000000 0.000000 1.722112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091074 0.000000 3 Cl 2.091074 3.581750 0.000000 4 Br 2.223608 3.757376 3.757376 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 -0.501496 2 17 0 0.000000 1.790875 -1.581014 3 17 0 0.000000 -1.790875 -1.581014 4 35 0 0.000000 0.000000 1.722112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2530730 1.2182035 0.7906894 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.4296629173 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. NBasis= 87 RedAO= T EigKep= 1.42D-03 NBF= 40 8 15 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 15 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl4817\Desktop\ICL\isomers\LZY_isomer_half.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 (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=9325697. 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) = -3734.74850554 A.U. after 1 cycles NFock= 1 Conv=0.87D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93203-101.55381-101.55381 -61.89485 -56.41232 Alpha occ. eigenvalues -- -56.41056 -56.41035 -56.15518 -9.47241 -9.47240 Alpha occ. eigenvalues -- -8.60505 -7.23275 -7.23273 -7.22850 -7.22849 Alpha occ. eigenvalues -- -7.22765 -7.22765 -6.55428 -6.54808 -6.54700 Alpha occ. eigenvalues -- -4.23591 -2.79201 -2.78773 -2.78762 -2.67081 Alpha occ. eigenvalues -- -2.66914 -2.66828 -2.66333 -2.66330 -0.83990 Alpha occ. eigenvalues -- -0.82759 -0.78638 -0.46521 -0.40247 -0.39396 Alpha occ. eigenvalues -- -0.36546 -0.35034 -0.34601 -0.34287 -0.32882 Alpha occ. eigenvalues -- -0.31793 Alpha virt. eigenvalues -- -0.06342 -0.05502 0.04691 0.05747 0.08446 Alpha virt. eigenvalues -- 0.14484 0.16323 0.16779 0.30799 0.31581 Alpha virt. eigenvalues -- 0.32197 0.34244 0.35519 0.39438 0.42966 Alpha virt. eigenvalues -- 0.44844 0.45512 0.46755 0.46760 0.49699 Alpha virt. eigenvalues -- 0.51234 0.53547 0.54679 0.56622 0.60025 Alpha virt. eigenvalues -- 0.61980 0.62138 0.65725 0.71283 0.85260 Alpha virt. eigenvalues -- 0.85453 0.85603 0.85761 0.92549 0.94966 Alpha virt. eigenvalues -- 0.95547 0.96757 1.02926 1.20762 1.28179 Alpha virt. eigenvalues -- 1.65888 2.04895 4.24277 4.25027 8.71309 Alpha virt. eigenvalues -- 75.37942 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -482.93203-101.55381-101.55381 -61.89485 -56.41232 1 1 Al 1S -0.00001 0.00000 0.00000 -0.00004 -0.00013 2 2S 0.00007 -0.00003 0.00000 0.00062 0.00008 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00000 0.00006 0.00036 6 3S -0.00024 0.00020 0.00000 -0.00196 0.00678 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00010 0.00000 0.00000 9 3PZ 0.00002 -0.00006 0.00000 0.00015 0.00026 10 4S 0.00191 -0.00027 0.00000 0.01643 0.00327 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00023 0.00000 0.00000 13 4PZ 0.00199 0.00015 0.00000 0.01714 0.00293 14 5XX 0.00004 -0.00008 0.00000 0.00028 -0.00174 15 5YY 0.00024 0.00000 0.00000 0.00198 -0.00104 16 5ZZ -0.00011 -0.00007 0.00000 -0.00095 -0.00406 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00007 0.00000 0.00000 20 2 Cl 1S 0.00000 0.70428 0.70428 0.00000 0.00000 21 2S -0.00001 0.01072 0.01072 -0.00010 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00002 -0.00003 -0.00003 -0.00016 -0.00003 24 2PZ -0.00001 0.00001 0.00002 -0.00012 0.00002 25 3S 0.00002 -0.01489 -0.01488 0.00015 0.00001 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00010 0.00003 0.00004 0.00087 0.00018 28 3PZ 0.00008 -0.00001 -0.00003 0.00069 -0.00006 29 4S 0.00013 0.00126 0.00128 0.00109 -0.00036 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY -0.00021 -0.00004 -0.00003 -0.00177 -0.00015 32 4PZ -0.00043 0.00000 0.00004 -0.00368 -0.00070 33 5XX -0.00005 0.00534 0.00532 -0.00042 -0.00007 34 5YY -0.00003 0.00532 0.00531 -0.00025 0.00008 35 5ZZ -0.00007 0.00533 0.00532 -0.00062 -0.00017 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00004 0.00001 0.00001 0.00035 0.00014 39 3 Cl 1S 0.00000 0.70428 -0.70428 0.00000 0.00000 40 2S -0.00001 0.01072 -0.01072 -0.00010 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00002 0.00003 -0.00003 0.00016 0.00003 43 2PZ -0.00001 0.00001 -0.00002 -0.00012 0.00002 44 3S 0.00002 -0.01489 0.01488 0.00015 0.00001 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 3PY -0.00010 -0.00003 0.00004 -0.00087 -0.00018 47 3PZ 0.00008 -0.00001 0.00003 0.00069 -0.00006 48 4S 0.00013 0.00126 -0.00128 0.00109 -0.00036 49 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PY 0.00021 0.00004 -0.00003 0.00177 0.00015 51 4PZ -0.00043 0.00000 -0.00004 -0.00368 -0.00070 52 5XX -0.00005 0.00534 -0.00532 -0.00042 -0.00007 53 5YY -0.00003 0.00532 -0.00531 -0.00025 0.00008 54 5ZZ -0.00007 0.00533 -0.00532 -0.00062 -0.00017 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ -0.00004 -0.00001 0.00001 -0.00035 -0.00014 58 4 Br 1S 0.99486 0.00000 0.00000 -0.42121 0.00005 59 2S 0.03239 0.00000 0.00000 1.16841 0.00182 60 3S -0.04366 -0.00001 0.00000 -0.28362 -0.00468 61 4S -0.04398 0.00000 0.00000 -0.40333 -0.00323 62 5S -0.02318 0.00005 0.00000 -0.19813 0.00335 63 6S -0.02528 -0.00017 0.00000 -0.21704 -0.02149 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ -0.00003 0.00000 0.00000 -0.00060 0.97703 67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 8PZ 0.00009 0.00000 0.00000 0.00075 0.06151 70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 9PZ -0.00047 -0.00002 0.00000 -0.00399 -0.01945 73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 10PY 0.00000 0.00000 0.00004 0.00000 0.00000 75 10PZ 0.00120 0.00001 0.00000 0.01030 0.01049 76 11XX 0.04200 0.00001 0.00000 0.36466 0.00456 77 11YY 0.04199 0.00001 0.00000 0.36465 0.00456 78 11ZZ 0.04200 0.00001 0.00000 0.36475 0.00455 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 12XX 0.01201 0.00005 0.00000 0.10281 0.00611 83 12YY 0.01201 0.00004 0.00000 0.10286 0.00611 84 12ZZ 0.01197 0.00005 0.00000 0.10249 0.00619 85 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -56.41056 -56.41035 -56.15518 -9.47241 -9.47240 1 1 Al 1S 0.00000 0.00000 0.99681 0.00000 0.00001 2 2S 0.00000 0.00000 0.01259 0.00000 0.00015 3 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00005 0.00000 0.00008 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 6 3S 0.00000 0.00000 -0.02687 0.00000 0.00146 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00078 0.00000 0.00069 0.00000 9 3PZ 0.00000 0.00000 0.00007 0.00000 -0.00038 10 4S 0.00000 0.00000 0.00333 0.00000 0.00560 11 4PX -0.00210 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00451 0.00000 0.00500 0.00000 13 4PZ 0.00000 0.00000 0.00009 0.00000 -0.00336 14 5XX 0.00000 0.00000 0.00949 0.00000 -0.00052 15 5YY 0.00000 0.00000 0.00916 0.00000 -0.00059 16 5ZZ 0.00000 0.00000 0.00911 0.00000 -0.00005 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00030 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00011 0.00000 0.00056 0.00000 20 2 Cl 1S 0.00000 -0.00001 0.00000 -0.20126 -0.20126 21 2S 0.00000 -0.00017 -0.00001 0.72296 0.72295 22 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00003 -0.00003 -0.00230 -0.00230 24 2PZ 0.00000 -0.00001 0.00002 0.00138 0.00145 25 3S 0.00000 -0.00041 0.00021 0.05328 0.05330 26 3PX -0.00026 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00012 0.00015 -0.00071 -0.00076 28 3PZ 0.00000 0.00000 -0.00009 0.00064 0.00024 29 4S 0.00000 0.00347 0.00062 -0.01315 -0.01321 30 4PX 0.00077 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.00022 -0.00065 0.00121 0.00218 32 4PZ 0.00000 0.00069 0.00037 -0.00161 -0.00036 33 5XX 0.00000 -0.00031 -0.00004 -0.01136 -0.01143 34 5YY 0.00000 -0.00031 -0.00020 -0.01115 -0.01138 35 5ZZ 0.00000 -0.00029 -0.00011 -0.01140 -0.01133 36 5XY -0.00004 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00002 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 -0.00006 0.00011 -0.00011 -0.00012 39 3 Cl 1S 0.00000 0.00001 0.00000 0.20126 -0.20126 40 2S 0.00000 0.00017 -0.00001 -0.72296 0.72295 41 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00003 0.00003 -0.00230 0.00230 43 2PZ 0.00000 0.00001 0.00002 -0.00138 0.00145 44 3S 0.00000 0.00041 0.00021 -0.05328 0.05330 45 3PX -0.00026 0.00000 0.00000 0.00000 0.00000 46 3PY 0.00000 -0.00012 -0.00015 -0.00071 0.00076 47 3PZ 0.00000 0.00000 -0.00009 -0.00064 0.00024 48 4S 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0.87217 73 10PX 0.89522 74 10PY 0.88816 75 10PZ 0.59166 76 11XX 1.05630 77 11YY 1.05635 78 11ZZ 1.05498 79 11XY 1.99093 80 11XZ 1.99051 81 11YZ 1.99051 82 12XX 0.07086 83 12YY 0.06804 84 12ZZ 0.11269 85 12XY 0.00912 86 12XZ 0.01529 87 12YZ 0.01412 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.260237 0.384567 0.384567 0.428805 2 Cl 0.384567 16.853909 -0.022148 -0.020441 3 Cl 0.384567 -0.022148 16.853909 -0.020441 4 Br 0.428805 -0.020441 -0.020441 34.762127 Mulliken charges: 1 1 Al 0.541824 2 Cl -0.195887 3 Cl -0.195887 4 Br -0.150050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.541824 2 Cl -0.195887 3 Cl -0.195887 4 Br -0.150050 Electronic spatial extent (au): = 1202.1000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6909 Tot= 0.6909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5252 YY= -59.8353 ZZ= -58.2583 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3477 YY= -2.9624 ZZ= -1.3853 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 54.3035 XYY= 0.0000 XXY= 0.0000 XXZ= 13.1992 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.7806 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4333 YYYY= -556.4544 ZZZZ= -774.1941 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.9592 XXZZ= -142.4023 YYZZ= -226.4201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.304296629173D+02 E-N=-9.759822212210D+03 KE= 3.715167383651D+03 Symmetry A1 KE= 2.459380784263D+03 Symmetry A2 KE= 8.844170453210D+01 Symmetry B1 KE= 3.988799550322D+02 Symmetry B2 KE= 7.684649398235D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.932028 583.697390 2 (A1)--O -101.553815 136.906741 3 (B2)--O -101.553814 136.906874 4 (A1)--O -61.894853 119.479675 5 (A1)--O -56.412325 117.129164 6 (B1)--O -56.410563 117.145507 7 (B2)--O -56.410355 117.142277 8 (A1)--O -56.155177 79.151673 9 (B2)--O -9.472408 21.544131 10 (A1)--O -9.472398 21.544606 11 (A1)--O -8.605048 27.601597 12 (B2)--O -7.232752 20.536663 13 (A1)--O -7.232734 20.539567 14 (B1)--O -7.228502 20.549215 15 (A2)--O -7.228487 20.551869 16 (A1)--O -7.227649 20.549449 17 (B2)--O -7.227648 20.549561 18 (A1)--O -6.554277 26.130759 19 (B1)--O -6.548075 26.146403 20 (B2)--O -6.546998 26.145758 21 (A1)--O -4.235910 10.773860 22 (B1)--O -2.792008 9.823461 23 (A1)--O -2.787727 9.805898 24 (B2)--O -2.787622 9.805139 25 (A1)--O -2.670809 21.384305 26 (B1)--O -2.669142 21.394768 27 (B2)--O -2.668284 21.394873 28 (A2)--O -2.663332 21.403309 29 (A1)--O -2.663297 21.403232 30 (A1)--O -0.839901 3.006278 31 (B2)--O -0.827590 3.150249 32 (A1)--O -0.786384 3.773354 33 (A1)--O -0.465206 2.204160 34 (B2)--O -0.402473 2.297996 35 (A1)--O -0.393959 2.316325 36 (B1)--O -0.365462 2.026669 37 (A1)--O -0.350343 2.292360 38 (A2)--O -0.346005 2.265675 39 (B2)--O -0.342865 2.282797 40 (B1)--O -0.328817 2.353954 41 (B2)--O -0.317926 2.476153 42 (A1)--V -0.063417 1.977767 43 (B1)--V -0.055023 1.341014 44 (B2)--V 0.046906 1.208876 45 (A1)--V 0.057466 1.195027 46 (A1)--V 0.084457 1.206189 47 (B1)--V 0.144840 0.912857 48 (A1)--V 0.163228 1.667802 49 (B2)--V 0.167786 1.496781 50 (B1)--V 0.307986 1.594934 51 (B2)--V 0.315812 1.677035 52 (A1)--V 0.321974 2.006118 53 (A1)--V 0.342436 1.749860 54 (A2)--V 0.355190 1.700599 55 (A1)--V 0.394377 1.723437 56 (A1)--V 0.429664 2.183478 57 (B2)--V 0.448439 2.753221 58 (A2)--V 0.455117 2.519562 59 (B1)--V 0.467550 3.036183 60 (A2)--V 0.467603 1.973175 61 (B2)--V 0.496986 2.482430 62 (A1)--V 0.512345 2.265896 63 (B1)--V 0.535471 2.805040 64 (B2)--V 0.546786 2.840750 65 (A1)--V 0.566218 2.628881 66 (A1)--V 0.600253 2.330574 67 (A1)--V 0.619796 3.538951 68 (B2)--V 0.621375 3.033693 69 (B1)--V 0.657252 2.400505 70 (B2)--V 0.712829 2.864153 71 (A2)--V 0.852599 2.625374 72 (B2)--V 0.854529 2.632852 73 (B1)--V 0.856032 2.632766 74 (A1)--V 0.857614 2.647469 75 (B1)--V 0.925491 2.658465 76 (B2)--V 0.949661 2.823818 77 (A2)--V 0.955473 2.633382 78 (A1)--V 0.967571 2.971490 79 (A1)--V 1.029260 2.856733 80 (A1)--V 1.207624 3.189695 81 (B2)--V 1.281792 3.195094 82 (A1)--V 1.658876 6.548013 83 (A1)--V 2.048947 6.131729 84 (A1)--V 4.242772 14.900606 85 (B2)--V 4.250266 14.847396 86 (A1)--V 8.713087 33.684737 87 (A1)--V 75.379418 346.115510 Total kinetic energy from orbitals= 3.715167383651D+03 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 0.000028390 2 17 0.000000000 0.000020699 -0.000013216 3 17 0.000000000 -0.000020699 -0.000013216 4 35 0.000000000 0.000000000 -0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028390 RMS 0.000012962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024550 RMS 0.000013166 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 0.25948 R2 0.00000 0.25948 R3 0.00000 0.00000 0.12891 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 0.02574 ITU= 0 Eigenvalues --- 0.02574 0.12891 0.25000 0.25000 0.25948 Eigenvalues --- 0.25948 RFO step: Lambda= 0.00000000D+00 EMin= 2.57396300D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.42D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95156 0.00002 0.00000 0.00009 0.00009 3.95165 R2 3.95156 0.00002 0.00000 0.00009 0.00009 3.95165 R3 4.20201 0.00000 0.00000 -0.00002 -0.00002 4.20199 A1 2.05666 0.00000 0.00000 -0.00001 -0.00001 2.05665 A2 2.11326 0.00000 0.00000 0.00000 0.00000 2.11327 A3 2.11326 0.00000 0.00000 0.00000 0.00000 2.11327 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-2.345974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0911 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0911 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2236 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8379 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.0811 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.0811 -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 -0.501496 2 17 0 0.000000 1.790875 -1.581014 3 17 0 0.000000 -1.790875 -1.581014 4 35 0 0.000000 0.000000 1.722112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091074 0.000000 3 Cl 2.091074 3.581750 0.000000 4 Br 2.223608 3.757376 3.757376 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 -0.501496 2 17 0 0.000000 1.790875 -1.581014 3 17 0 0.000000 -1.790875 -1.581014 4 35 0 0.000000 0.000000 1.722112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2530730 1.2182035 0.7906894 1|1| IMPERIAL COLLEGE-SKCH-135-006|FOpt|RB3LYP|6-31G(d,p)|Al1Br1Cl2|ZL 4817|23-May-2019|0||# opt rb3lyp/6-31g(d,p) scrf=check guess=tcheck ge om=connectivity pop=full||AlCl2Br FREQ||0,1|Al,0.,0.,-0.50149595|Cl,0. ,1.790875,-1.58101395|Cl,0.,-1.790875,-1.58101395|Br,0.,0.,1.72211205| |Version=EM64W-G09RevD.01|State=1-A1|HF=-3734.7485055|RMSD=8.658e-009| RMSF=1.296e-005|Dipole=0.,0.,0.2718166|Quadrupole=3.2324075,-2.2024358 ,-1.0299717,0.,0.,0.|PG=C02V [C2(Al1Br1),SGV(Cl2)]||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 15:01:17 2019.