Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9772. 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 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_AlClBr_opt_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=r ead ---------------------------------------------------------------------- 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=3,28=1,40=1/1,7; 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=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------------------- AlCl2Br initial opt and freq ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.54149 Cl 0. 1.88076 -1.63984 Cl 0. -1.88076 -1.63984 Br 0. 0. 1.79411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.178 estimate D2E/DX2 ! ! R2 R(1,3) 2.178 estimate D2E/DX2 ! ! R3 R(1,4) 2.3356 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.431 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2845 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2845 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 -0.541492 2 17 0 0.000000 1.880764 -1.639839 3 17 0 0.000000 -1.880764 -1.639839 4 35 0 0.000000 0.000000 1.794112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.177990 0.000000 3 Cl 2.177990 3.761528 0.000000 4 Br 2.335604 3.915264 3.915264 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 -0.541492 2 17 0 0.000000 1.880764 -1.639839 3 17 0 0.000000 -1.880764 -1.639839 4 35 0 0.000000 0.000000 1.794112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0428534 1.1252023 0.7255628 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 3 D and up 1 304.7291926 -10.00000000 0.00000000 2 61.5299768 -63.80798370 0.00000000 2 13.9259006 -22.89721740 0.00000000 2 4.1463626 -8.00632320 0.00000000 2 1.3715443 -0.88293450 0.00000000 S - D 0 467.8437756 3.00000000 0.00000000 1 79.3992216 50.97056820 0.00000000 2 25.4035967 143.87164600 0.00000000 2 6.9954696 48.00557530 0.00000000 2 1.7860129 14.01141800 0.00000000 P - D 0 776.2717190 5.00000000 0.00000000 1 118.4992254 93.05954240 0.00000000 2 34.4107276 266.76863290 0.00000000 2 8.7859563 70.07258050 0.00000000 2 2.3406228 17.22908390 0.00000000 2 0.7398386 0.71053310 0.00000000 2 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 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 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+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 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.1013555222 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= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.74D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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 (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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) = -45.2190008339 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 3.7585 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.84715 -0.83517 -0.79567 -0.47427 -0.41057 Alpha occ. eigenvalues -- -0.40349 -0.37463 -0.35442 -0.35305 -0.35082 Alpha occ. eigenvalues -- -0.33566 -0.32876 Alpha virt. eigenvalues -- -0.11194 -0.08947 0.02617 0.03067 0.15920 Alpha virt. eigenvalues -- 0.16989 0.18785 0.48724 0.49731 0.52964 Alpha virt. eigenvalues -- 0.64945 0.66806 0.70644 0.72124 0.72741 Alpha virt. eigenvalues -- 0.73512 3.39674 7.16510 7.20124 18.60622 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.84715 -0.83517 -0.79567 -0.47427 -0.41057 1 1 Al 1S 0.12201 0.00000 0.05916 0.34994 0.00000 2 2S 0.00211 0.00000 0.01350 0.19056 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.08991 0.00000 0.00000 0.28933 5 3PZ -0.04034 0.00000 0.07885 -0.00738 0.00000 6 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.01900 0.00000 0.00000 -0.00232 8 4PZ 0.00880 0.00000 -0.01284 -0.00084 0.00000 9 2 Cl 1S 0.39837 0.41564 -0.06662 -0.13697 -0.09670 10 2S 0.27755 0.29358 -0.05020 -0.15150 -0.10482 11 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 3PY -0.05512 -0.04909 0.00624 -0.19530 -0.24587 13 3PZ 0.03037 0.03128 0.00018 0.11262 0.22248 14 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PY -0.04408 -0.03826 0.00170 -0.17817 -0.21895 16 4PZ 0.02629 0.02219 -0.00077 0.10192 0.20566 17 3 Cl 1S 0.39837 -0.41564 -0.06662 -0.13697 0.09670 18 2S 0.27755 -0.29358 -0.05020 -0.15150 0.10482 19 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PY 0.05512 -0.04909 -0.00624 0.19530 -0.24587 21 3PZ 0.03037 -0.03128 0.00018 0.11262 -0.22248 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY 0.04408 -0.03826 -0.00170 0.17817 -0.21895 24 4PZ 0.02629 -0.02219 -0.00077 0.10192 -0.20566 25 4 Br 1S 0.03418 0.00000 0.27414 -0.06022 0.00000 26 2S 0.08778 0.00000 0.72724 -0.19762 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00366 0.00000 0.00000 0.09504 29 3PZ -0.01658 0.00000 -0.08188 -0.18487 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.08431 32 4PZ -0.01249 0.00000 -0.04468 -0.14237 0.00000 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.40349 -0.37463 -0.35442 -0.35305 -0.35082 1 1 Al 1S -0.03327 0.00000 -0.01842 0.00000 0.00000 2 2S -0.01984 0.00000 -0.02027 0.00000 0.00000 3 3PX 0.00000 0.19001 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01654 5 3PZ -0.30151 0.00000 -0.03845 0.00000 0.00000 6 4PX 0.00000 0.11160 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 0.09844 8 4PZ -0.01574 0.00000 0.10707 0.00000 0.00000 9 2 Cl 1S -0.04406 0.00000 -0.00585 0.00000 0.00360 10 2S -0.05124 0.00000 0.02129 0.00000 -0.03582 11 3PX 0.00000 0.32756 0.00000 0.37223 0.00000 12 3PY -0.21643 0.00000 0.08113 0.00000 0.26505 13 3PZ -0.04923 0.00000 0.33267 0.00000 0.23421 14 4PX 0.00000 0.32907 0.00000 0.41044 0.00000 15 4PY -0.20000 0.00000 0.07594 0.00000 0.29464 16 4PZ -0.05729 0.00000 0.35688 0.00000 0.23352 17 3 Cl 1S -0.04406 0.00000 -0.00585 0.00000 -0.00360 18 2S -0.05124 0.00000 0.02129 0.00000 0.03582 19 3PX 0.00000 0.32756 0.00000 -0.37223 0.00000 20 3PY 0.21643 0.00000 -0.08113 0.00000 0.26505 21 3PZ -0.04923 0.00000 0.33267 0.00000 -0.23421 22 4PX 0.00000 0.32907 0.00000 -0.41044 0.00000 23 4PY 0.20000 0.00000 -0.07594 0.00000 0.29464 24 4PZ -0.05729 0.00000 0.35688 0.00000 -0.23352 25 4 Br 1S 0.05646 0.00000 0.00874 0.00000 0.00000 26 2S 0.18614 0.00000 -0.00280 0.00000 0.00000 27 3PX 0.00000 0.15560 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.18116 29 3PZ 0.36477 0.00000 0.22112 0.00000 0.00000 30 4PX 0.00000 0.11837 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.16634 32 4PZ 0.27825 0.00000 0.20966 0.00000 0.00000 11 12 13 14 15 (B1)--O (B2)--O (A1)--V (B1)--V (B2)--V Eigenvalues -- -0.33566 -0.32876 -0.11194 -0.08947 0.02617 1 1 Al 1S 0.00000 0.00000 0.44091 0.00000 0.00000 2 2S 0.00000 0.00000 0.98096 0.00000 0.00000 3 3PX 0.05646 0.00000 0.00000 0.60937 0.00000 4 3PY 0.00000 0.02449 0.00000 0.00000 0.49240 5 3PZ 0.00000 0.00000 0.02625 0.00000 0.00000 6 4PX 0.02473 0.00000 0.00000 0.55707 0.00000 7 4PY 0.00000 0.04927 0.00000 0.00000 1.24819 8 4PZ 0.00000 0.00000 -0.00977 0.00000 0.00000 9 2 Cl 1S 0.00000 -0.00239 -0.10608 0.00000 -0.15183 10 2S 0.00000 -0.02353 -0.26871 0.00000 -0.54939 11 3PX -0.12943 0.00000 0.00000 -0.16512 0.00000 12 3PY 0.00000 -0.03685 0.19253 0.00000 0.05103 13 3PZ 0.00000 -0.16146 -0.11466 0.00000 -0.13948 14 4PX -0.14965 0.00000 0.00000 -0.23836 0.00000 15 4PY 0.00000 -0.02644 0.31884 0.00000 0.20814 16 4PZ 0.00000 -0.17858 -0.18457 0.00000 -0.29014 17 3 Cl 1S 0.00000 0.00239 -0.10608 0.00000 0.15183 18 2S 0.00000 0.02353 -0.26871 0.00000 0.54939 19 3PX -0.12943 0.00000 0.00000 -0.16512 0.00000 20 3PY 0.00000 -0.03685 -0.19253 0.00000 0.05103 21 3PZ 0.00000 0.16146 -0.11466 0.00000 0.13948 22 4PX -0.14965 0.00000 0.00000 -0.23836 0.00000 23 4PY 0.00000 -0.02644 -0.31884 0.00000 0.20814 24 4PZ 0.00000 0.17858 -0.18457 0.00000 0.29014 25 4 Br 1S 0.00000 0.00000 -0.06167 0.00000 0.00000 26 2S 0.00000 0.00000 -0.30654 0.00000 0.00000 27 3PX 0.51062 0.00000 0.00000 -0.17291 0.00000 28 3PY 0.00000 0.50687 0.00000 0.00000 -0.19478 29 3PZ 0.00000 0.00000 0.27242 0.00000 0.00000 30 4PX 0.50044 0.00000 0.00000 -0.23478 0.00000 31 4PY 0.00000 0.47374 0.00000 0.00000 -0.29676 32 4PZ 0.00000 0.00000 0.41682 0.00000 0.00000 16 17 18 19 20 (A1)--V (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.03067 0.15920 0.16989 0.18785 0.48724 1 1 Al 1S -0.02229 0.00000 -0.01156 0.00000 -0.05628 2 2S -0.05136 0.00000 -0.03776 0.00000 0.77909 3 3PX 0.00000 -1.13393 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 1.41814 0.00000 5 3PZ 0.51575 0.00000 1.36837 0.00000 0.25569 6 4PX 0.00000 1.30539 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -1.30141 0.00000 8 4PZ 1.16003 0.00000 -1.30282 0.00000 0.09110 9 2 Cl 1S 0.09338 0.00000 0.01369 -0.01865 -0.02496 10 2S 0.31987 0.00000 -0.10839 0.19255 -0.10103 11 3PX 0.00000 -0.03874 0.00000 0.00000 0.00000 12 3PY -0.14564 0.00000 -0.07314 0.13612 -0.06437 13 3PZ -0.09882 0.00000 0.05479 -0.07736 0.14577 14 4PX 0.00000 -0.10159 0.00000 0.00000 0.00000 15 4PY -0.29811 0.00000 -0.12318 0.28940 0.08370 16 4PZ -0.09766 0.00000 0.16148 -0.12025 -0.16912 17 3 Cl 1S 0.09338 0.00000 0.01369 0.01865 -0.02496 18 2S 0.31987 0.00000 -0.10839 -0.19255 -0.10103 19 3PX 0.00000 -0.03874 0.00000 0.00000 0.00000 20 3PY 0.14564 0.00000 0.07314 0.13612 0.06437 21 3PZ -0.09882 0.00000 0.05479 0.07736 0.14577 22 4PX 0.00000 -0.10159 0.00000 0.00000 0.00000 23 4PY 0.29811 0.00000 0.12318 0.28940 -0.08370 24 4PZ -0.09766 0.00000 0.16148 0.12025 -0.16912 25 4 Br 1S -0.10252 0.00000 0.00662 0.00000 -0.05490 26 2S -0.64533 0.00000 0.27689 0.00000 -0.28545 27 3PX 0.00000 -0.06367 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.02653 0.00000 29 3PZ 0.14423 0.00000 0.16332 0.00000 -1.25077 30 4PX 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0.00009 27 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 30 4PX -0.00006 0.00000 0.00000 -0.00096 0.00000 31 4PY 0.00000 -0.00002 -0.00021 0.00000 -0.00047 32 4PZ 0.00000 -0.00017 -0.00072 0.00000 -0.00134 16 17 18 19 20 16 4PZ 0.54187 17 3 Cl 1S 0.00000 0.73200 18 2S 0.00000 0.45662 0.40920 19 3PX 0.00000 0.00000 0.00000 0.52521 20 3PY 0.00000 0.00000 0.00000 0.00000 0.45822 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PX 0.00000 0.00000 0.00000 0.35702 0.00000 23 4PY 0.00000 0.00000 0.00000 0.00000 0.28244 24 4PZ 0.00025 0.00000 0.00000 0.00000 0.00000 25 4 Br 1S -0.00003 0.00000 0.00000 0.00000 0.00000 26 2S -0.00104 0.00001 0.00013 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00024 0.00000 -0.00009 0.00000 0.00000 29 3PZ -0.00053 0.00000 -0.00008 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000 31 4PY -0.00275 -0.00009 -0.00124 0.00000 -0.00002 32 4PZ -0.00660 -0.00008 -0.00092 0.00000 -0.00017 21 22 23 24 25 21 3PZ 0.51619 22 4PX 0.00000 0.59829 23 4PY 0.00000 0.00000 0.43274 24 4PZ 0.33643 0.00000 0.00000 0.54187 25 4 Br 1S 0.00000 0.00000 0.00000 -0.00003 0.16643 26 2S -0.00004 0.00000 0.00009 -0.00104 0.32438 27 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.00006 -0.00024 0.00000 29 3PZ 0.00000 0.00000 -0.00019 -0.00053 0.00000 30 4PX 0.00000 -0.00096 0.00000 0.00000 0.00000 31 4PY -0.00021 0.00000 -0.00047 -0.00275 0.00000 32 4PZ -0.00072 0.00000 -0.00134 -0.00660 0.00000 26 27 28 29 30 26 2S 1.22058 27 3PX 0.00000 0.56988 28 3PY 0.00000 0.00000 0.59757 29 3PZ 0.00000 0.00000 0.00000 0.44622 30 4PX 0.00000 0.37235 0.00000 0.00000 0.52890 31 4PY 0.00000 0.00000 0.37822 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.24199 0.00000 31 32 31 4PY 0.51841 32 4PZ 0.00000 0.28760 Gross orbital populations: 1 1 1 Al 1S 0.60418 2 2S 0.20848 3 3PX 0.18895 4 3PY 0.42073 5 3PZ 0.44545 6 4PX 0.13597 7 4PY 0.04199 8 4PZ 0.03655 9 2 Cl 1S 1.17554 10 2S 0.81182 11 3PX 0.89417 12 3PY 0.79765 13 3PZ 0.87967 14 4PX 0.99640 15 4PY 0.83391 16 4PZ 0.94118 17 3 Cl 1S 1.17554 18 2S 0.81182 19 3PX 0.89417 20 3PY 0.79765 21 3PZ 0.87967 22 4PX 0.99640 23 4PY 0.83391 24 4PZ 0.94118 25 4 Br 1S 0.48654 26 2S 1.50264 27 3PX 0.95636 28 3PY 0.99056 29 3PZ 0.78385 30 4PX 0.93758 31 4PY 0.93075 32 4PZ 0.66875 Condensed to atoms (all electrons): 1 2 3 4 1 Al 1.190278 0.284510 0.284510 0.323000 2 Cl 0.284510 7.078759 -0.015215 -0.017721 3 Cl 0.284510 -0.015215 7.078759 -0.017721 4 Br 0.323000 -0.017721 -0.017721 6.969479 Mulliken charges: 1 1 Al 0.917702 2 Cl -0.330332 3 Cl -0.330332 4 Br -0.257037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.917702 2 Cl -0.330332 3 Cl -0.330332 4 Br -0.257037 Electronic spatial extent (au): = 517.2895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5094 Tot= 0.5094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5449 YY= -59.1480 ZZ= -57.9392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3325 YY= -4.2706 ZZ= -3.0619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 62.0883 XYY= 0.0000 XXY= 0.0000 XXZ= 15.6482 XZZ= 0.0000 YZZ= 0.0000 YYZ= 30.5209 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6042 YYYY= -610.9013 ZZZZ= -788.0022 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2086 XXZZ= -141.7542 YYZZ= -248.1331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.510135552220D+01 E-N=-1.599992016570D+02 KE= 1.639286659373D+01 Symmetry A1 KE= 6.073427914366D+00 Symmetry A2 KE= 1.745489986398D+00 Symmetry B1 KE= 2.792704695409D+00 Symmetry B2 KE= 5.781243997561D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -0.847152 0.507095 2 (B2)--O -0.835168 0.551704 3 (A1)--O -0.795666 0.457713 4 (A1)--O -0.474270 0.565208 5 (B2)--O -0.410574 0.787230 6 (A1)--O -0.403489 0.673582 7 (B1)--O -0.374630 0.725499 8 (A1)--O -0.354415 0.833115 9 (A2)--O -0.353048 0.872745 10 (B2)--O -0.350820 0.841504 11 (B1)--O -0.335660 0.670854 12 (B2)--O -0.328759 0.710184 13 (A1)--V -0.111940 0.748681 14 (B1)--V -0.089466 0.544880 15 (B2)--V 0.026167 0.581363 16 (A1)--V 0.030674 0.612431 17 (B1)--V 0.159205 0.486925 18 (A1)--V 0.169890 0.690837 19 (B2)--V 0.187848 0.749890 20 (A1)--V 0.487245 1.165515 21 (B1)--V 0.497313 1.200522 22 (B2)--V 0.529640 1.193848 23 (A2)--V 0.649452 1.639159 24 (A1)--V 0.668063 1.595873 25 (B2)--V 0.706441 1.639361 26 (A1)--V 0.721243 1.674630 27 (B2)--V 0.727409 1.691680 28 (B1)--V 0.735124 1.658890 29 (A1)--V 3.396739 1.173570 30 (A1)--V 7.165102 2.744775 31 (B2)--V 7.201243 2.766964 32 (A1)--V 18.606216 4.319600 Total kinetic energy from orbitals= 1.639286659373D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: AlCl2Br initial opt and freq Storage needed: 3230 in NPA, 4216 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.69888 -0.17086 2 Al 1 S Ryd( 4S) 0.00004 3.19246 3 Al 1 px Val( 3p) 0.27926 -0.12423 4 Al 1 px Ryd( 4p) 0.00093 0.15517 5 Al 1 py Val( 3p) 0.31525 0.01567 6 Al 1 py Ryd( 4p) 0.00746 0.24272 7 Al 1 pz Val( 3p) 0.34534 0.00101 8 Al 1 pz Ryd( 4p) 0.00925 0.25427 9 Cl 2 S Val( 3S) 1.91808 -0.77458 10 Cl 2 S Ryd( 4S) 0.00037 6.81578 11 Cl 2 px Val( 3p) 1.90665 -0.34813 12 Cl 2 px Ryd( 4p) 0.00010 0.68685 13 Cl 2 py Val( 3p) 1.76413 -0.35757 14 Cl 2 py Ryd( 4p) 0.00028 0.87876 15 Cl 2 pz Val( 3p) 1.88471 -0.34927 16 Cl 2 pz Ryd( 4p) 0.00011 0.78862 17 Cl 3 S Val( 3S) 1.91808 -0.77458 18 Cl 3 S Ryd( 4S) 0.00037 6.81578 19 Cl 3 px Val( 3p) 1.90665 -0.34813 20 Cl 3 px Ryd( 4p) 0.00010 0.68685 21 Cl 3 py Val( 3p) 1.76413 -0.35757 22 Cl 3 py Ryd( 4p) 0.00028 0.87876 23 Cl 3 pz Val( 3p) 1.88471 -0.34927 24 Cl 3 pz Ryd( 4p) 0.00011 0.78862 25 Br 4 S Val( 4S) 1.92087 -0.73846 26 Br 4 S Ryd( 5S) 0.00012 18.36874 27 Br 4 px Val( 4p) 1.90611 -0.32714 28 Br 4 px Ryd( 5p) 0.00020 0.50705 29 Br 4 py Val( 4p) 1.94752 -0.32337 30 Br 4 py Ryd( 5p) 0.00005 0.57607 31 Br 4 pz Val( 4p) 1.61935 -0.33272 32 Br 4 pz Ryd( 5p) 0.00054 0.62264 [ 58 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.34360 10.00000 1.63873 0.01767 11.65640 Cl 2 -0.47442 10.00000 7.47357 0.00085 17.47442 Cl 3 -0.47442 10.00000 7.47357 0.00085 17.47442 Br 4 -0.39477 28.00000 7.39386 0.00091 35.39477 ======================================================================= * Total * 0.00000 58.00000 23.97972 0.02028 82.00000 Natural Population -------------------------------------------------------- Effective Core 58.00000 Valence 23.97972 ( 99.9155% of 24) Natural Minimal Basis 81.97972 ( 99.9753% of 82) Natural Rydberg Basis 0.02028 ( 0.0247% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.70)3p( 0.94)4p( 0.02) Cl 2 [core]3S( 1.92)3p( 5.56) Cl 3 [core]3S( 1.92)3p( 5.56) Br 4 [core]4S( 1.92)4p( 5.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.42488 0.57512 0 3 0 9 0 1 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 58.00000 Valence Lewis 23.42488 ( 97.604% of 24) ================== ============================ Total Lewis 81.42488 ( 99.299% of 82) ----------------------------------------------------- Valence non-Lewis 0.55412 ( 0.676% of 82) Rydberg non-Lewis 0.02101 ( 0.026% of 82) ================== ============================ Total non-Lewis 0.57512 ( 0.701% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97223) BD ( 1)Al 1 -Cl 2 ( 17.93%) 0.4234*Al 1 s( 33.24%)p 2.01( 66.76%) -0.5766 -0.0037 0.0000 0.0000 -0.7045 -0.0601 0.4076 0.0375 ( 82.07%) 0.9059*Cl 2 s( 19.22%)p 4.20( 80.78%) -0.4384 0.0054 0.0000 0.0000 0.7768 0.0070 -0.4519 -0.0043 2. (1.97223) BD ( 1)Al 1 -Cl 3 ( 17.93%) 0.4234*Al 1 s( 33.24%)p 2.01( 66.76%) 0.5766 0.0037 0.0000 0.0000 -0.7045 -0.0601 -0.4076 -0.0375 ( 82.07%) 0.9059*Cl 3 s( 19.22%)p 4.20( 80.78%) 0.4384 -0.0054 0.0000 0.0000 0.7768 0.0070 0.4519 0.0043 3. (1.96494) BD ( 1)Al 1 -Br 4 ( 21.80%) 0.4669*Al 1 s( 33.52%)p 1.98( 66.48%) -0.5789 0.0059 0.0000 0.0000 0.0000 0.0000 -0.8114 -0.0809 ( 78.20%) 0.8843*Br 4 s( 14.92%)p 5.70( 85.08%) -0.3863 -0.0036 0.0000 0.0000 0.0000 0.0000 0.9222 0.0160 4. (0.28015) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9984 -0.0562 0.0000 0.0000 0.0000 0.0000 5. (1.98536) LP ( 1)Cl 2 s( 80.78%)p 0.24( 19.22%) 0.8988 0.0013 0.0000 0.0000 0.3767 -0.0005 -0.2243 0.0002 6. (1.94627) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0040 -0.0002 0.0000 0.0000 0.5046 -0.0010 0.8634 -0.0015 7. (1.90668) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 8. (1.98536) LP ( 1)Cl 3 s( 80.78%)p 0.24( 19.22%) 0.8988 0.0013 0.0000 0.0000 -0.3767 0.0005 -0.2243 0.0002 9. (1.94627) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0040 -0.0002 0.0000 0.0000 -0.5046 0.0010 0.8634 -0.0015 10. (1.90668) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 11. (1.98509) LP ( 1)Br 4 s( 85.07%)p 0.18( 14.93%) 0.9223 -0.0007 0.0000 0.0000 0.0000 0.0000 0.3864 -0.0020 12. (1.94755) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0040 0.0000 0.0000 13. (1.90620) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0069 0.0000 0.0000 0.0000 0.0000 14. (0.01047) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0036 0.0023 0.0000 0.0000 0.0000 0.0000 0.0967 -0.9953 15. (0.00870) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0850 0.9964 0.0000 0.0000 16. (0.00004) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 17. (0.00002) RY*( 4)Al 1 s( 99.99%)p 0.00( 0.01%) 18. (0.00037) RY*( 1)Cl 2 s( 94.47%)p 0.06( 5.53%) 0.0020 0.9720 0.0000 0.0000 -0.0058 0.0948 0.0033 -0.2150 19. (0.00025) RY*( 2)Cl 2 s( 3.38%)p28.57( 96.62%) -0.0038 0.1839 0.0000 0.0000 0.0052 -0.8769 -0.0031 0.4441 20. (0.00007) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 21. (0.00002) RY*( 4)Cl 2 s( 2.14%)p45.64( 97.86%) 22. (0.00037) RY*( 1)Cl 3 s( 94.47%)p 0.06( 5.53%) 0.0020 0.9720 0.0000 0.0000 0.0058 -0.0948 0.0033 -0.2150 23. (0.00025) RY*( 2)Cl 3 s( 3.38%)p28.57( 96.62%) -0.0038 0.1839 0.0000 0.0000 -0.0052 0.8769 -0.0031 0.4441 24. (0.00007) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 25. (0.00002) RY*( 4)Cl 3 s( 2.14%)p45.64( 97.86%) 26. (0.00016) RY*( 1)Br 4 s( 20.97%)p 3.77( 79.03%) -0.0074 0.4578 0.0000 0.0000 0.0000 0.0000 0.0141 -0.8889 27. (0.00011) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0069 1.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00010) RY*( 3)Br 4 s( 79.04%)p 0.27( 20.96%) 29. (0.00002) RY*( 4)Br 4 s( 0.00%)p 1.00(100.00%) 30. (0.09364) BD*( 1)Al 1 -Cl 2 ( 82.07%) 0.9059*Al 1 s( 33.24%)p 2.01( 66.76%) -0.5766 -0.0037 0.0000 0.0000 -0.7045 -0.0601 0.4076 0.0375 ( 17.93%) -0.4234*Cl 2 s( 19.22%)p 4.20( 80.78%) -0.4384 0.0054 0.0000 0.0000 0.7768 0.0070 -0.4519 -0.0043 31. (0.09364) BD*( 1)Al 1 -Cl 3 ( 82.07%) 0.9059*Al 1 s( 33.24%)p 2.01( 66.76%) 0.5766 0.0037 0.0000 0.0000 -0.7045 -0.0601 -0.4076 -0.0375 ( 17.93%) -0.4234*Cl 3 s( 19.22%)p 4.20( 80.78%) 0.4384 -0.0054 0.0000 0.0000 0.7768 0.0070 0.4519 0.0043 32. (0.08668) BD*( 1)Al 1 -Br 4 ( 78.20%) 0.8843*Al 1 s( 33.52%)p 1.98( 66.48%) -0.5789 0.0059 0.0000 0.0000 0.0000 0.0000 -0.8114 -0.0809 ( 21.80%) -0.4669*Br 4 s( 14.92%)p 5.70( 85.08%) -0.3863 -0.0036 0.0000 0.0000 0.0000 0.0000 0.9222 0.0160 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 2)Cl 2 -- -- 30.3 90.0 -- -- -- -- 7. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2)Cl 3 -- -- 30.3 270.0 -- -- -- -- 10. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 13. LP ( 3)Br 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 17. RY*( 4)Al 1 0.94 3.77 0.054 1. BD ( 1)Al 1 -Cl 2 / 31. BD*( 1)Al 1 -Cl 3 3.27 0.67 0.042 1. BD ( 1)Al 1 -Cl 2 / 32. BD*( 1)Al 1 -Br 4 2.96 0.64 0.039 2. BD ( 1)Al 1 -Cl 3 / 17. RY*( 4)Al 1 0.94 3.77 0.054 2. BD ( 1)Al 1 -Cl 3 / 30. BD*( 1)Al 1 -Cl 2 3.27 0.67 0.042 2. BD ( 1)Al 1 -Cl 3 / 32. BD*( 1)Al 1 -Br 4 2.96 0.64 0.039 3. BD ( 1)Al 1 -Br 4 / 17. RY*( 4)Al 1 1.30 3.72 0.063 3. BD ( 1)Al 1 -Br 4 / 30. BD*( 1)Al 1 -Cl 2 3.95 0.62 0.045 3. BD ( 1)Al 1 -Br 4 / 31. BD*( 1)Al 1 -Cl 3 3.95 0.62 0.045 5. LP ( 1)Cl 2 / 14. RY*( 1)Al 1 0.62 0.93 0.021 5. LP ( 1)Cl 2 / 15. RY*( 2)Al 1 1.62 0.92 0.035 5. LP ( 1)Cl 2 / 32. BD*( 1)Al 1 -Br 4 0.58 0.73 0.019 6. LP ( 2)Cl 2 / 14. RY*( 1)Al 1 0.53 0.60 0.016 6. LP ( 2)Cl 2 / 22. RY*( 1)Cl 3 0.56 7.19 0.057 6. LP ( 2)Cl 2 / 26. RY*( 1)Br 4 0.51 5.61 0.048 6. LP ( 2)Cl 2 / 28. RY*( 3)Br 4 0.55 14.06 0.080 6. LP ( 2)Cl 2 / 31. BD*( 1)Al 1 -Cl 3 7.47 0.43 0.051 6. LP ( 2)Cl 2 / 32. BD*( 1)Al 1 -Br 4 6.96 0.40 0.048 7. LP ( 3)Cl 2 / 4. LP*( 1)Al 1 17.52 0.22 0.058 8. LP ( 1)Cl 3 / 14. RY*( 1)Al 1 0.62 0.93 0.021 8. LP ( 1)Cl 3 / 15. RY*( 2)Al 1 1.62 0.92 0.035 8. LP ( 1)Cl 3 / 32. BD*( 1)Al 1 -Br 4 0.58 0.73 0.019 9. LP ( 2)Cl 3 / 14. RY*( 1)Al 1 0.53 0.60 0.016 9. LP ( 2)Cl 3 / 18. RY*( 1)Cl 2 0.56 7.19 0.057 9. LP ( 2)Cl 3 / 26. RY*( 1)Br 4 0.51 5.61 0.048 9. LP ( 2)Cl 3 / 28. RY*( 3)Br 4 0.55 14.06 0.080 9. LP ( 2)Cl 3 / 30. BD*( 1)Al 1 -Cl 2 7.47 0.43 0.051 9. LP ( 2)Cl 3 / 32. BD*( 1)Al 1 -Br 4 6.96 0.40 0.048 10. LP ( 3)Cl 3 / 4. LP*( 1)Al 1 17.52 0.22 0.058 11. LP ( 1)Br 4 / 14. RY*( 1)Al 1 2.56 0.93 0.044 11. LP ( 1)Br 4 / 30. BD*( 1)Al 1 -Cl 2 0.57 0.75 0.019 11. LP ( 1)Br 4 / 31. BD*( 1)Al 1 -Cl 3 0.57 0.75 0.019 12. LP ( 2)Br 4 / 18. RY*( 1)Cl 2 0.70 7.17 0.064 12. LP ( 2)Br 4 / 22. RY*( 1)Cl 3 0.70 7.17 0.064 12. LP ( 2)Br 4 / 30. BD*( 1)Al 1 -Cl 2 6.99 0.41 0.048 12. LP ( 2)Br 4 / 31. BD*( 1)Al 1 -Cl 3 6.99 0.41 0.048 13. LP ( 3)Br 4 / 4. LP*( 1)Al 1 16.49 0.20 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.97223 -0.58272 31(g),32(g),17(g) 2. BD ( 1)Al 1 -Cl 3 1.97223 -0.58272 30(g),32(g),17(g) 3. BD ( 1)Al 1 -Br 4 1.96494 -0.53160 30(g),31(g),17(g) 4. LP*( 1)Al 1 0.28015 -0.12710 5. LP ( 1)Cl 2 1.98536 -0.67612 15(v),14(v),32(v),31(v) 6. LP ( 2)Cl 2 1.94627 -0.34488 31(v),32(v),22(r),28(r) 14(v),26(r) 7. LP ( 3)Cl 2 1.90668 -0.34817 4(v) 8. LP ( 1)Cl 3 1.98536 -0.67612 15(v),14(v),32(v),30(v) 9. LP ( 2)Cl 3 1.94627 -0.34488 30(v),32(v),18(r),28(r) 14(v),26(r) 10. LP ( 3)Cl 3 1.90668 -0.34817 4(v) 11. LP ( 1)Br 4 1.98509 -0.66930 14(v),30(v),31(v) 12. LP ( 2)Br 4 1.94755 -0.32344 30(v),31(v),18(r),22(r) 13. LP ( 3)Br 4 1.90620 -0.32721 4(v) 14. RY*( 1)Al 1 0.01047 0.25810 15. RY*( 2)Al 1 0.00870 0.24394 16. RY*( 3)Al 1 0.00004 0.15804 17. RY*( 4)Al 1 0.00002 3.19096 18. RY*( 1)Cl 2 0.00037 6.84695 19. RY*( 2)Cl 2 0.00025 0.76465 20. RY*( 3)Cl 2 0.00007 0.68689 21. RY*( 4)Cl 2 0.00002 0.86865 22. RY*( 1)Cl 3 0.00037 6.84695 23. RY*( 2)Cl 3 0.00025 0.76465 24. RY*( 3)Cl 3 0.00007 0.68689 25. RY*( 4)Cl 3 0.00002 0.86865 26. RY*( 1)Br 4 0.00016 5.26859 27. RY*( 2)Br 4 0.00011 0.50712 28. RY*( 3)Br 4 0.00010 13.71985 29. RY*( 4)Br 4 0.00002 0.57614 30. BD*( 1)Al 1 -Cl 2 0.09364 0.08496 31. BD*( 1)Al 1 -Cl 3 0.09364 0.08496 32. BD*( 1)Al 1 -Br 4 0.08668 0.05544 ------------------------------- Total Lewis 81.42488 ( 99.2986%) Valence non-Lewis 0.55412 ( 0.6758%) Rydberg non-Lewis 0.02101 ( 0.0256%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000158310 2 17 0.000000000 -0.000016816 -0.000076798 3 17 0.000000000 0.000016816 -0.000076798 4 35 0.000000000 0.000000000 -0.000004714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158310 RMS 0.000055861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205235 RMS 0.000095899 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 0.20192 R2 0.00000 0.20192 R3 0.00000 0.00000 0.09982 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 0.01092 ITU= 0 Eigenvalues --- 0.01092 0.09982 0.20192 0.20192 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.58755302D-07 EMin= 1.09247062D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069264 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11580 0.00002 0.00000 0.00012 0.00012 4.11592 R2 4.11580 0.00002 0.00000 0.00012 0.00012 4.11592 R3 4.41365 0.00000 0.00000 -0.00005 -0.00005 4.41360 A1 2.08446 -0.00021 0.00000 -0.00082 -0.00082 2.08364 A2 2.09936 0.00010 0.00000 0.00041 0.00041 2.09977 A3 2.09936 0.00010 0.00000 0.00041 0.00041 2.09977 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-1.293777D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.178 -DE/DX = 0.0 ! ! R2 R(1,3) 2.178 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3356 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.431 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 120.2845 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 120.2845 -DE/DX = 0.0001 ! ! 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 -0.541492 2 17 0 0.000000 1.880764 -1.639839 3 17 0 0.000000 -1.880764 -1.639839 4 35 0 0.000000 0.000000 1.794112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.177990 0.000000 3 Cl 2.177990 3.761528 0.000000 4 Br 2.335604 3.915264 3.915264 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 -0.541492 2 17 0 0.000000 1.880764 -1.639839 3 17 0 0.000000 -1.880764 -1.639839 4 35 0 0.000000 0.000000 1.794112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0428534 1.1252023 0.7255628 1|1| IMPERIAL COLLEGE-SKCH-135-015|FOpt|RB3LYP|Gen|Al1Br1Cl2|AK7317|16 -May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfi nput pseudo=read||AlCl2Br initial opt and freq||0,1|Al,0.,0.,-0.541492 |Cl,0.,1.880764,-1.639839|Cl,0.,-1.880764,-1.639839|Br,0.,0.,1.794112| |Version=EM64W-G09RevD.01|State=1-A1|HF=-45.2190008|RMSD=5.366e-009|RM SF=5.586e-005|Dipole=0.,0.,0.2004074|Quadrupole=5.4515154,-3.1750889,- 2.2764265,0.,0.,0.|PG=C02V [C2(Al1Br1),SGV(Cl2)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 18:12:04 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_AlClBr_opt_freq.chk" ---------------------------- AlCl2Br initial opt and freq ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,-0.541492 Cl,0,0.,1.880764,-1.639839 Cl,0,0.,-1.880764,-1.639839 Br,0,0.,0.,1.794112 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.178 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.178 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.3356 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.431 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2845 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.2845 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.541492 2 17 0 0.000000 1.880764 -1.639839 3 17 0 0.000000 -1.880764 -1.639839 4 35 0 0.000000 0.000000 1.794112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.177990 0.000000 3 Cl 2.177990 3.761528 0.000000 4 Br 2.335604 3.915264 3.915264 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 -0.541492 2 17 0 0.000000 1.880764 -1.639839 3 17 0 0.000000 -1.880764 -1.639839 4 35 0 0.000000 0.000000 1.794112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0428534 1.1252023 0.7255628 Basis read from chk: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_AlClBr_opt_freq. chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+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 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.1013555222 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= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.74D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_AlClBr_opt_freq.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) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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) = -45.2190008339 A.U. after 1 cycles NFock= 1 Conv=0.70D-09 -V/T= 3.7585 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 32 NOA= 12 NOB= 12 NVA= 20 NVB= 20 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1001501. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-15 8.33D-09 XBig12= 8.40D+01 4.68D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-15 8.33D-09 XBig12= 7.74D+00 9.35D-01. 12 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 5.86D-02 9.14D-02. 12 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 1.94D-04 4.61D-03. 12 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 2.16D-07 2.14D-04. 6 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 1.61D-10 3.76D-06. 2 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 8.59D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 48.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.84715 -0.83517 -0.79567 -0.47427 -0.41057 Alpha occ. eigenvalues -- -0.40349 -0.37463 -0.35442 -0.35305 -0.35082 Alpha occ. eigenvalues -- -0.33566 -0.32876 Alpha virt. eigenvalues -- -0.11194 -0.08947 0.02617 0.03067 0.15920 Alpha virt. eigenvalues -- 0.16989 0.18785 0.48724 0.49731 0.52964 Alpha virt. eigenvalues -- 0.64945 0.66806 0.70644 0.72124 0.72741 Alpha virt. eigenvalues -- 0.73512 3.39674 7.16510 7.20124 18.60622 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.84715 -0.83517 -0.79567 -0.47427 -0.41057 1 1 Al 1S 0.12201 0.00000 0.05916 0.34994 0.00000 2 2S 0.00211 0.00000 0.01350 0.19056 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.08991 0.00000 0.00000 0.28933 5 3PZ -0.04034 0.00000 0.07885 -0.00738 0.00000 6 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.01900 0.00000 0.00000 -0.00232 8 4PZ 0.00880 0.00000 -0.01284 -0.00084 0.00000 9 2 Cl 1S 0.39837 0.41564 -0.06662 -0.13697 -0.09670 10 2S 0.27755 0.29358 -0.05020 -0.15150 -0.10482 11 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 3PY -0.05512 -0.04909 0.00624 -0.19530 -0.24587 13 3PZ 0.03037 0.03128 0.00018 0.11262 0.22248 14 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PY -0.04408 -0.03826 0.00170 -0.17817 -0.21895 16 4PZ 0.02629 0.02219 -0.00077 0.10192 0.20566 17 3 Cl 1S 0.39837 -0.41564 -0.06662 -0.13697 0.09670 18 2S 0.27755 -0.29358 -0.05020 -0.15150 0.10482 19 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PY 0.05512 -0.04909 -0.00624 0.19530 -0.24587 21 3PZ 0.03037 -0.03128 0.00018 0.11262 -0.22248 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY 0.04408 -0.03826 -0.00170 0.17817 -0.21895 24 4PZ 0.02629 -0.02219 -0.00077 0.10192 -0.20566 25 4 Br 1S 0.03418 0.00000 0.27414 -0.06022 0.00000 26 2S 0.08778 0.00000 0.72724 -0.19762 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00366 0.00000 0.00000 0.09504 29 3PZ -0.01658 0.00000 -0.08188 -0.18487 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.08431 32 4PZ -0.01249 0.00000 -0.04468 -0.14237 0.00000 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.40349 -0.37463 -0.35442 -0.35305 -0.35082 1 1 Al 1S -0.03327 0.00000 -0.01842 0.00000 0.00000 2 2S -0.01984 0.00000 -0.02027 0.00000 0.00000 3 3PX 0.00000 0.19001 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01654 5 3PZ -0.30151 0.00000 -0.03845 0.00000 0.00000 6 4PX 0.00000 0.11160 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 0.09844 8 4PZ -0.01574 0.00000 0.10707 0.00000 0.00000 9 2 Cl 1S -0.04406 0.00000 -0.00585 0.00000 0.00360 10 2S -0.05124 0.00000 0.02129 0.00000 -0.03582 11 3PX 0.00000 0.32756 0.00000 0.37223 0.00000 12 3PY -0.21643 0.00000 0.08113 0.00000 0.26505 13 3PZ -0.04923 0.00000 0.33267 0.00000 0.23421 14 4PX 0.00000 0.32907 0.00000 0.41044 0.00000 15 4PY -0.20000 0.00000 0.07594 0.00000 0.29464 16 4PZ -0.05729 0.00000 0.35688 0.00000 0.23352 17 3 Cl 1S -0.04406 0.00000 -0.00585 0.00000 -0.00360 18 2S -0.05124 0.00000 0.02129 0.00000 0.03582 19 3PX 0.00000 0.32756 0.00000 -0.37223 0.00000 20 3PY 0.21643 0.00000 -0.08113 0.00000 0.26505 21 3PZ -0.04923 0.00000 0.33267 0.00000 -0.23421 22 4PX 0.00000 0.32907 0.00000 -0.41044 0.00000 23 4PY 0.20000 0.00000 -0.07594 0.00000 0.29464 24 4PZ -0.05729 0.00000 0.35688 0.00000 -0.23352 25 4 Br 1S 0.05646 0.00000 0.00874 0.00000 0.00000 26 2S 0.18614 0.00000 -0.00280 0.00000 0.00000 27 3PX 0.00000 0.15560 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.18116 29 3PZ 0.36477 0.00000 0.22112 0.00000 0.00000 30 4PX 0.00000 0.11837 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.16634 32 4PZ 0.27825 0.00000 0.20966 0.00000 0.00000 11 12 13 14 15 (B1)--O (B2)--O (A1)--V (B1)--V (B2)--V Eigenvalues -- -0.33566 -0.32876 -0.11194 -0.08947 0.02617 1 1 Al 1S 0.00000 0.00000 0.44091 0.00000 0.00000 2 2S 0.00000 0.00000 0.98096 0.00000 0.00000 3 3PX 0.05646 0.00000 0.00000 0.60937 0.00000 4 3PY 0.00000 0.02449 0.00000 0.00000 0.49240 5 3PZ 0.00000 0.00000 0.02625 0.00000 0.00000 6 4PX 0.02473 0.00000 0.00000 0.55707 0.00000 7 4PY 0.00000 0.04927 0.00000 0.00000 1.24819 8 4PZ 0.00000 0.00000 -0.00977 0.00000 0.00000 9 2 Cl 1S 0.00000 -0.00239 -0.10608 0.00000 -0.15183 10 2S 0.00000 -0.02353 -0.26871 0.00000 -0.54939 11 3PX -0.12943 0.00000 0.00000 -0.16512 0.00000 12 3PY 0.00000 -0.03685 0.19253 0.00000 0.05103 13 3PZ 0.00000 -0.16146 -0.11466 0.00000 -0.13948 14 4PX -0.14965 0.00000 0.00000 -0.23836 0.00000 15 4PY 0.00000 -0.02644 0.31884 0.00000 0.20814 16 4PZ 0.00000 -0.17858 -0.18457 0.00000 -0.29014 17 3 Cl 1S 0.00000 0.00239 -0.10608 0.00000 0.15183 18 2S 0.00000 0.02353 -0.26871 0.00000 0.54939 19 3PX -0.12943 0.00000 0.00000 -0.16512 0.00000 20 3PY 0.00000 -0.03685 -0.19253 0.00000 0.05103 21 3PZ 0.00000 0.16146 -0.11466 0.00000 0.13948 22 4PX -0.14965 0.00000 0.00000 -0.23836 0.00000 23 4PY 0.00000 -0.02644 -0.31884 0.00000 0.20814 24 4PZ 0.00000 0.17858 -0.18457 0.00000 0.29014 25 4 Br 1S 0.00000 0.00000 -0.06167 0.00000 0.00000 26 2S 0.00000 0.00000 -0.30654 0.00000 0.00000 27 3PX 0.51062 0.00000 0.00000 -0.17291 0.00000 28 3PY 0.00000 0.50687 0.00000 0.00000 -0.19478 29 3PZ 0.00000 0.00000 0.27242 0.00000 0.00000 30 4PX 0.50044 0.00000 0.00000 -0.23478 0.00000 31 4PY 0.00000 0.47374 0.00000 0.00000 -0.29676 32 4PZ 0.00000 0.00000 0.41682 0.00000 0.00000 16 17 18 19 20 (A1)--V (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.03067 0.15920 0.16989 0.18785 0.48724 1 1 Al 1S -0.02229 0.00000 -0.01156 0.00000 -0.05628 2 2S -0.05136 0.00000 -0.03776 0.00000 0.77909 3 3PX 0.00000 -1.13393 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 1.41814 0.00000 5 3PZ 0.51575 0.00000 1.36837 0.00000 0.25569 6 4PX 0.00000 1.30539 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -1.30141 0.00000 8 4PZ 1.16003 0.00000 -1.30282 0.00000 0.09110 9 2 Cl 1S 0.09338 0.00000 0.01369 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0.00001 0.00013 27 3PX 0.00741 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.01050 0.00000 0.00000 -0.00009 29 3PZ 0.00000 0.00000 -0.00467 0.00000 -0.00008 30 4PX 0.01842 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.02845 0.00000 -0.00009 -0.00124 32 4PZ 0.00000 0.00000 -0.00792 -0.00008 -0.00092 11 12 13 14 15 11 3PX 0.52521 12 3PY 0.00000 0.45822 13 3PZ 0.00000 0.00000 0.51619 14 4PX 0.35702 0.00000 0.00000 0.59829 15 4PY 0.00000 0.28244 0.00000 0.00000 0.43274 16 4PZ 0.00000 0.00000 0.33643 0.00000 0.00000 17 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00010 18 2S 0.00000 -0.00012 0.00000 0.00000 -0.00184 19 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 20 3PY 0.00000 0.00000 0.00000 0.00000 -0.00065 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PX -0.00003 0.00000 0.00000 -0.00076 0.00000 23 4PY 0.00000 -0.00065 0.00000 0.00000 -0.00950 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2S 0.00000 0.00000 -0.00004 0.00000 0.00009 27 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 30 4PX -0.00006 0.00000 0.00000 -0.00096 0.00000 31 4PY 0.00000 -0.00002 -0.00021 0.00000 -0.00047 32 4PZ 0.00000 -0.00017 -0.00072 0.00000 -0.00134 16 17 18 19 20 16 4PZ 0.54187 17 3 Cl 1S 0.00000 0.73200 18 2S 0.00000 0.45662 0.40920 19 3PX 0.00000 0.00000 0.00000 0.52521 20 3PY 0.00000 0.00000 0.00000 0.00000 0.45822 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PX 0.00000 0.00000 0.00000 0.35702 0.00000 23 4PY 0.00000 0.00000 0.00000 0.00000 0.28244 24 4PZ 0.00025 0.00000 0.00000 0.00000 0.00000 25 4 Br 1S -0.00003 0.00000 0.00000 0.00000 0.00000 26 2S -0.00104 0.00001 0.00013 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00024 0.00000 -0.00009 0.00000 0.00000 29 3PZ -0.00053 0.00000 -0.00008 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000 31 4PY -0.00275 -0.00009 -0.00124 0.00000 -0.00002 32 4PZ -0.00660 -0.00008 -0.00092 0.00000 -0.00017 21 22 23 24 25 21 3PZ 0.51619 22 4PX 0.00000 0.59829 23 4PY 0.00000 0.00000 0.43274 24 4PZ 0.33643 0.00000 0.00000 0.54187 25 4 Br 1S 0.00000 0.00000 0.00000 -0.00003 0.16643 26 2S -0.00004 0.00000 0.00009 -0.00104 0.32438 27 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.00006 -0.00024 0.00000 29 3PZ 0.00000 0.00000 -0.00019 -0.00053 0.00000 30 4PX 0.00000 -0.00096 0.00000 0.00000 0.00000 31 4PY -0.00021 0.00000 -0.00047 -0.00275 0.00000 32 4PZ -0.00072 0.00000 -0.00134 -0.00660 0.00000 26 27 28 29 30 26 2S 1.22058 27 3PX 0.00000 0.56988 28 3PY 0.00000 0.00000 0.59757 29 3PZ 0.00000 0.00000 0.00000 0.44622 30 4PX 0.00000 0.37235 0.00000 0.00000 0.52890 31 4PY 0.00000 0.00000 0.37822 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.24199 0.00000 31 32 31 4PY 0.51841 32 4PZ 0.00000 0.28760 Gross orbital populations: 1 1 1 Al 1S 0.60418 2 2S 0.20848 3 3PX 0.18895 4 3PY 0.42073 5 3PZ 0.44545 6 4PX 0.13597 7 4PY 0.04199 8 4PZ 0.03655 9 2 Cl 1S 1.17554 10 2S 0.81182 11 3PX 0.89417 12 3PY 0.79765 13 3PZ 0.87967 14 4PX 0.99640 15 4PY 0.83391 16 4PZ 0.94118 17 3 Cl 1S 1.17554 18 2S 0.81182 19 3PX 0.89417 20 3PY 0.79765 21 3PZ 0.87967 22 4PX 0.99640 23 4PY 0.83391 24 4PZ 0.94118 25 4 Br 1S 0.48654 26 2S 1.50264 27 3PX 0.95636 28 3PY 0.99056 29 3PZ 0.78385 30 4PX 0.93758 31 4PY 0.93075 32 4PZ 0.66875 Condensed to atoms (all electrons): 1 2 3 4 1 Al 1.190278 0.284510 0.284510 0.323000 2 Cl 0.284510 7.078759 -0.015215 -0.017721 3 Cl 0.284510 -0.015215 7.078759 -0.017721 4 Br 0.323000 -0.017721 -0.017721 6.969479 Mulliken charges: 1 1 Al 0.917702 2 Cl -0.330332 3 Cl -0.330332 4 Br -0.257037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.917702 2 Cl -0.330332 3 Cl -0.330332 4 Br -0.257037 APT charges: 1 1 Al 1.503395 2 Cl -0.522881 3 Cl -0.522881 4 Br -0.457634 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.503395 2 Cl -0.522881 3 Cl -0.522881 4 Br -0.457634 Electronic spatial extent (au): = 517.2895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5094 Tot= 0.5094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5449 YY= -59.1480 ZZ= -57.9392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3325 YY= -4.2706 ZZ= -3.0619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 62.0883 XYY= 0.0000 XXY= 0.0000 XXZ= 15.6482 XZZ= 0.0000 YZZ= 0.0000 YYZ= 30.5209 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6042 YYYY= -610.9013 ZZZZ= -788.0022 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2086 XXZZ= -141.7542 YYZZ= -248.1331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.510135552220D+01 E-N=-1.599992016135D+02 KE= 1.639286657010D+01 Symmetry A1 KE= 6.073427904262D+00 Symmetry A2 KE= 1.745489982293D+00 Symmetry B1 KE= 2.792704690309D+00 Symmetry B2 KE= 5.781243993233D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -0.847152 0.507095 2 (B2)--O -0.835168 0.551704 3 (A1)--O -0.795666 0.457713 4 (A1)--O -0.474270 0.565208 5 (B2)--O -0.410574 0.787230 6 (A1)--O -0.403489 0.673582 7 (B1)--O -0.374630 0.725499 8 (A1)--O -0.354415 0.833115 9 (A2)--O -0.353048 0.872745 10 (B2)--O -0.350820 0.841504 11 (B1)--O -0.335660 0.670854 12 (B2)--O -0.328759 0.710184 13 (A1)--V -0.111940 0.748681 14 (B1)--V -0.089466 0.544880 15 (B2)--V 0.026167 0.581363 16 (A1)--V 0.030674 0.612431 17 (B1)--V 0.159205 0.486925 18 (A1)--V 0.169890 0.690837 19 (B2)--V 0.187848 0.749890 20 (A1)--V 0.487245 1.165515 21 (B1)--V 0.497313 1.200522 22 (B2)--V 0.529640 1.193848 23 (A2)--V 0.649452 1.639159 24 (A1)--V 0.668063 1.595873 25 (B2)--V 0.706441 1.639361 26 (A1)--V 0.721243 1.674630 27 (B2)--V 0.727409 1.691680 28 (B1)--V 0.735124 1.658890 29 (A1)--V 3.396739 1.173570 30 (A1)--V 7.165102 2.744775 31 (B2)--V 7.201243 2.766964 32 (A1)--V 18.606216 4.319600 Total kinetic energy from orbitals= 1.639286657010D+01 Exact polarizability: 22.801 0.000 55.906 0.000 0.000 67.713 Approx polarizability: 24.743 0.000 81.008 0.000 0.000 100.136 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: AlCl2Br initial opt and freq Storage needed: 3230 in NPA, 4216 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.69888 -0.17086 2 Al 1 S Ryd( 4S) 0.00004 3.19246 3 Al 1 px Val( 3p) 0.27926 -0.12423 4 Al 1 px Ryd( 4p) 0.00093 0.15517 5 Al 1 py Val( 3p) 0.31525 0.01567 6 Al 1 py Ryd( 4p) 0.00746 0.24272 7 Al 1 pz Val( 3p) 0.34534 0.00101 8 Al 1 pz Ryd( 4p) 0.00925 0.25427 9 Cl 2 S Val( 3S) 1.91808 -0.77458 10 Cl 2 S Ryd( 4S) 0.00037 6.81578 11 Cl 2 px Val( 3p) 1.90665 -0.34813 12 Cl 2 px Ryd( 4p) 0.00010 0.68685 13 Cl 2 py Val( 3p) 1.76413 -0.35757 14 Cl 2 py Ryd( 4p) 0.00028 0.87876 15 Cl 2 pz Val( 3p) 1.88471 -0.34927 16 Cl 2 pz Ryd( 4p) 0.00011 0.78862 17 Cl 3 S Val( 3S) 1.91808 -0.77458 18 Cl 3 S Ryd( 4S) 0.00037 6.81578 19 Cl 3 px Val( 3p) 1.90665 -0.34813 20 Cl 3 px Ryd( 4p) 0.00010 0.68685 21 Cl 3 py Val( 3p) 1.76413 -0.35757 22 Cl 3 py Ryd( 4p) 0.00028 0.87876 23 Cl 3 pz Val( 3p) 1.88471 -0.34927 24 Cl 3 pz Ryd( 4p) 0.00011 0.78862 25 Br 4 S Val( 4S) 1.92087 -0.73846 26 Br 4 S Ryd( 5S) 0.00012 18.36874 27 Br 4 px Val( 4p) 1.90611 -0.32714 28 Br 4 px Ryd( 5p) 0.00020 0.50705 29 Br 4 py Val( 4p) 1.94752 -0.32337 30 Br 4 py Ryd( 5p) 0.00005 0.57607 31 Br 4 pz Val( 4p) 1.61935 -0.33272 32 Br 4 pz Ryd( 5p) 0.00054 0.62264 [ 58 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.34360 10.00000 1.63873 0.01767 11.65640 Cl 2 -0.47442 10.00000 7.47357 0.00085 17.47442 Cl 3 -0.47442 10.00000 7.47357 0.00085 17.47442 Br 4 -0.39477 28.00000 7.39386 0.00091 35.39477 ======================================================================= * Total * 0.00000 58.00000 23.97972 0.02028 82.00000 Natural Population -------------------------------------------------------- Effective Core 58.00000 Valence 23.97972 ( 99.9155% of 24) Natural Minimal Basis 81.97972 ( 99.9753% of 82) Natural Rydberg Basis 0.02028 ( 0.0247% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.70)3p( 0.94)4p( 0.02) Cl 2 [core]3S( 1.92)3p( 5.56) Cl 3 [core]3S( 1.92)3p( 5.56) Br 4 [core]4S( 1.92)4p( 5.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.42488 0.57512 0 3 0 9 0 1 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 58.00000 Valence Lewis 23.42488 ( 97.604% of 24) ================== ============================ Total Lewis 81.42488 ( 99.299% of 82) ----------------------------------------------------- Valence non-Lewis 0.55412 ( 0.676% of 82) Rydberg non-Lewis 0.02101 ( 0.026% of 82) ================== ============================ Total non-Lewis 0.57512 ( 0.701% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97223) BD ( 1)Al 1 -Cl 2 ( 17.93%) 0.4234*Al 1 s( 33.24%)p 2.01( 66.76%) -0.5766 -0.0037 0.0000 0.0000 -0.7045 -0.0601 0.4076 0.0375 ( 82.07%) 0.9059*Cl 2 s( 19.22%)p 4.20( 80.78%) -0.4384 0.0054 0.0000 0.0000 0.7768 0.0070 -0.4519 -0.0043 2. (1.97223) BD ( 1)Al 1 -Cl 3 ( 17.93%) 0.4234*Al 1 s( 33.24%)p 2.01( 66.76%) 0.5766 0.0037 0.0000 0.0000 -0.7045 -0.0601 -0.4076 -0.0375 ( 82.07%) 0.9059*Cl 3 s( 19.22%)p 4.20( 80.78%) 0.4384 -0.0054 0.0000 0.0000 0.7768 0.0070 0.4519 0.0043 3. (1.96494) BD ( 1)Al 1 -Br 4 ( 21.80%) 0.4669*Al 1 s( 33.52%)p 1.98( 66.48%) -0.5789 0.0059 0.0000 0.0000 0.0000 0.0000 -0.8114 -0.0809 ( 78.20%) 0.8843*Br 4 s( 14.92%)p 5.70( 85.08%) -0.3863 -0.0036 0.0000 0.0000 0.0000 0.0000 0.9222 0.0160 4. (0.28015) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9984 -0.0562 0.0000 0.0000 0.0000 0.0000 5. (1.98536) LP ( 1)Cl 2 s( 80.78%)p 0.24( 19.22%) 0.8988 0.0013 0.0000 0.0000 0.3767 -0.0005 -0.2243 0.0002 6. (1.94627) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0040 -0.0002 0.0000 0.0000 0.5046 -0.0010 0.8634 -0.0015 7. (1.90668) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 8. (1.98536) LP ( 1)Cl 3 s( 80.78%)p 0.24( 19.22%) 0.8988 0.0013 0.0000 0.0000 -0.3767 0.0005 -0.2243 0.0002 9. (1.94627) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0040 -0.0002 0.0000 0.0000 -0.5046 0.0010 0.8634 -0.0015 10. (1.90668) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 11. (1.98509) LP ( 1)Br 4 s( 85.07%)p 0.18( 14.93%) 0.9223 -0.0007 0.0000 0.0000 0.0000 0.0000 0.3864 -0.0020 12. (1.94755) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0040 0.0000 0.0000 13. (1.90620) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0069 0.0000 0.0000 0.0000 0.0000 14. (0.01047) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0036 0.0023 0.0000 0.0000 0.0000 0.0000 0.0967 -0.9953 15. (0.00870) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0850 0.9964 0.0000 0.0000 16. (0.00004) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 17. (0.00002) RY*( 4)Al 1 s( 99.99%)p 0.00( 0.01%) 18. (0.00037) RY*( 1)Cl 2 s( 94.47%)p 0.06( 5.53%) 0.0020 0.9720 0.0000 0.0000 -0.0058 0.0948 0.0033 -0.2150 19. (0.00025) RY*( 2)Cl 2 s( 3.38%)p28.57( 96.62%) -0.0038 0.1839 0.0000 0.0000 0.0052 -0.8769 -0.0031 0.4441 20. (0.00007) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 21. (0.00002) RY*( 4)Cl 2 s( 2.14%)p45.64( 97.86%) 22. (0.00037) RY*( 1)Cl 3 s( 94.47%)p 0.06( 5.53%) 0.0020 0.9720 0.0000 0.0000 0.0058 -0.0948 0.0033 -0.2150 23. (0.00025) RY*( 2)Cl 3 s( 3.38%)p28.57( 96.62%) -0.0038 0.1839 0.0000 0.0000 -0.0052 0.8769 -0.0031 0.4441 24. (0.00007) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 25. (0.00002) RY*( 4)Cl 3 s( 2.14%)p45.64( 97.86%) 26. (0.00016) RY*( 1)Br 4 s( 20.97%)p 3.77( 79.03%) -0.0074 0.4578 0.0000 0.0000 0.0000 0.0000 0.0141 -0.8889 27. (0.00011) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0069 1.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00010) RY*( 3)Br 4 s( 79.04%)p 0.27( 20.96%) 29. (0.00002) RY*( 4)Br 4 s( 0.00%)p 1.00(100.00%) 30. (0.09364) BD*( 1)Al 1 -Cl 2 ( 82.07%) 0.9059*Al 1 s( 33.24%)p 2.01( 66.76%) -0.5766 -0.0037 0.0000 0.0000 -0.7045 -0.0601 0.4076 0.0375 ( 17.93%) -0.4234*Cl 2 s( 19.22%)p 4.20( 80.78%) -0.4384 0.0054 0.0000 0.0000 0.7768 0.0070 -0.4519 -0.0043 31. (0.09364) BD*( 1)Al 1 -Cl 3 ( 82.07%) 0.9059*Al 1 s( 33.24%)p 2.01( 66.76%) 0.5766 0.0037 0.0000 0.0000 -0.7045 -0.0601 -0.4076 -0.0375 ( 17.93%) -0.4234*Cl 3 s( 19.22%)p 4.20( 80.78%) 0.4384 -0.0054 0.0000 0.0000 0.7768 0.0070 0.4519 0.0043 32. (0.08668) BD*( 1)Al 1 -Br 4 ( 78.20%) 0.8843*Al 1 s( 33.52%)p 1.98( 66.48%) -0.5789 0.0059 0.0000 0.0000 0.0000 0.0000 -0.8114 -0.0809 ( 21.80%) -0.4669*Br 4 s( 14.92%)p 5.70( 85.08%) -0.3863 -0.0036 0.0000 0.0000 0.0000 0.0000 0.9222 0.0160 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 2)Cl 2 -- -- 30.3 90.0 -- -- -- -- 7. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2)Cl 3 -- -- 30.3 270.0 -- -- -- -- 10. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 13. LP ( 3)Br 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 17. RY*( 4)Al 1 0.94 3.77 0.054 1. BD ( 1)Al 1 -Cl 2 / 31. BD*( 1)Al 1 -Cl 3 3.27 0.67 0.042 1. BD ( 1)Al 1 -Cl 2 / 32. BD*( 1)Al 1 -Br 4 2.96 0.64 0.039 2. BD ( 1)Al 1 -Cl 3 / 17. RY*( 4)Al 1 0.94 3.77 0.054 2. BD ( 1)Al 1 -Cl 3 / 30. BD*( 1)Al 1 -Cl 2 3.27 0.67 0.042 2. BD ( 1)Al 1 -Cl 3 / 32. BD*( 1)Al 1 -Br 4 2.96 0.64 0.039 3. BD ( 1)Al 1 -Br 4 / 17. RY*( 4)Al 1 1.30 3.72 0.063 3. BD ( 1)Al 1 -Br 4 / 30. BD*( 1)Al 1 -Cl 2 3.95 0.62 0.045 3. BD ( 1)Al 1 -Br 4 / 31. BD*( 1)Al 1 -Cl 3 3.95 0.62 0.045 5. LP ( 1)Cl 2 / 14. RY*( 1)Al 1 0.62 0.93 0.021 5. LP ( 1)Cl 2 / 15. RY*( 2)Al 1 1.62 0.92 0.035 5. LP ( 1)Cl 2 / 32. BD*( 1)Al 1 -Br 4 0.58 0.73 0.019 6. LP ( 2)Cl 2 / 14. RY*( 1)Al 1 0.53 0.60 0.016 6. LP ( 2)Cl 2 / 22. RY*( 1)Cl 3 0.56 7.19 0.057 6. LP ( 2)Cl 2 / 26. RY*( 1)Br 4 0.51 5.61 0.048 6. LP ( 2)Cl 2 / 28. RY*( 3)Br 4 0.55 14.06 0.080 6. LP ( 2)Cl 2 / 31. BD*( 1)Al 1 -Cl 3 7.47 0.43 0.051 6. LP ( 2)Cl 2 / 32. BD*( 1)Al 1 -Br 4 6.96 0.40 0.048 7. LP ( 3)Cl 2 / 4. LP*( 1)Al 1 17.52 0.22 0.058 8. LP ( 1)Cl 3 / 14. RY*( 1)Al 1 0.62 0.93 0.021 8. LP ( 1)Cl 3 / 15. RY*( 2)Al 1 1.62 0.92 0.035 8. LP ( 1)Cl 3 / 32. BD*( 1)Al 1 -Br 4 0.58 0.73 0.019 9. LP ( 2)Cl 3 / 14. RY*( 1)Al 1 0.53 0.60 0.016 9. LP ( 2)Cl 3 / 18. RY*( 1)Cl 2 0.56 7.19 0.057 9. LP ( 2)Cl 3 / 26. RY*( 1)Br 4 0.51 5.61 0.048 9. LP ( 2)Cl 3 / 28. RY*( 3)Br 4 0.55 14.06 0.080 9. LP ( 2)Cl 3 / 30. BD*( 1)Al 1 -Cl 2 7.47 0.43 0.051 9. LP ( 2)Cl 3 / 32. BD*( 1)Al 1 -Br 4 6.96 0.40 0.048 10. LP ( 3)Cl 3 / 4. LP*( 1)Al 1 17.52 0.22 0.058 11. LP ( 1)Br 4 / 14. RY*( 1)Al 1 2.56 0.93 0.044 11. LP ( 1)Br 4 / 30. BD*( 1)Al 1 -Cl 2 0.57 0.75 0.019 11. LP ( 1)Br 4 / 31. BD*( 1)Al 1 -Cl 3 0.57 0.75 0.019 12. LP ( 2)Br 4 / 18. RY*( 1)Cl 2 0.70 7.17 0.064 12. LP ( 2)Br 4 / 22. RY*( 1)Cl 3 0.70 7.17 0.064 12. LP ( 2)Br 4 / 30. BD*( 1)Al 1 -Cl 2 6.99 0.41 0.048 12. LP ( 2)Br 4 / 31. BD*( 1)Al 1 -Cl 3 6.99 0.41 0.048 13. LP ( 3)Br 4 / 4. LP*( 1)Al 1 16.49 0.20 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.97223 -0.58272 31(g),32(g),17(g) 2. BD ( 1)Al 1 -Cl 3 1.97223 -0.58272 30(g),32(g),17(g) 3. BD ( 1)Al 1 -Br 4 1.96494 -0.53160 30(g),31(g),17(g) 4. LP*( 1)Al 1 0.28015 -0.12710 5. LP ( 1)Cl 2 1.98536 -0.67612 15(v),14(v),32(v),31(v) 6. LP ( 2)Cl 2 1.94627 -0.34488 31(v),32(v),22(r),28(r) 14(v),26(r) 7. LP ( 3)Cl 2 1.90668 -0.34817 4(v) 8. LP ( 1)Cl 3 1.98536 -0.67612 15(v),14(v),32(v),30(v) 9. LP ( 2)Cl 3 1.94627 -0.34488 30(v),32(v),18(r),28(r) 14(v),26(r) 10. LP ( 3)Cl 3 1.90668 -0.34817 4(v) 11. LP ( 1)Br 4 1.98509 -0.66930 14(v),30(v),31(v) 12. LP ( 2)Br 4 1.94755 -0.32344 30(v),31(v),18(r),22(r) 13. LP ( 3)Br 4 1.90620 -0.32721 4(v) 14. RY*( 1)Al 1 0.01047 0.25810 15. RY*( 2)Al 1 0.00870 0.24394 16. RY*( 3)Al 1 0.00004 0.15804 17. RY*( 4)Al 1 0.00002 3.19096 18. RY*( 1)Cl 2 0.00037 6.84695 19. RY*( 2)Cl 2 0.00025 0.76465 20. RY*( 3)Cl 2 0.00007 0.68689 21. RY*( 4)Cl 2 0.00002 0.86865 22. RY*( 1)Cl 3 0.00037 6.84695 23. RY*( 2)Cl 3 0.00025 0.76465 24. RY*( 3)Cl 3 0.00007 0.68689 25. RY*( 4)Cl 3 0.00002 0.86865 26. RY*( 1)Br 4 0.00016 5.26859 27. RY*( 2)Br 4 0.00011 0.50712 28. RY*( 3)Br 4 0.00010 13.71985 29. RY*( 4)Br 4 0.00002 0.57614 30. BD*( 1)Al 1 -Cl 2 0.09364 0.08496 31. BD*( 1)Al 1 -Cl 3 0.09364 0.08496 32. BD*( 1)Al 1 -Br 4 0.08668 0.05544 ------------------------------- Total Lewis 81.42488 ( 99.2986%) Valence non-Lewis 0.55412 ( 0.6758%) Rydberg non-Lewis 0.02101 ( 0.0256%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 0.0000 0.0000 0.3591 4.4018 5.3444 Low frequencies --- 108.1390 119.7508 168.4249 Diagonal vibrational polarizability: 40.3245895 27.8739312 35.0860891 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2 A1 B1 Frequencies -- 108.1387 119.7508 168.4249 Red. masses -- 37.6357 39.3792 28.4785 Frc consts -- 0.2593 0.3327 0.4760 IR Inten -- 7.6073 10.2783 42.5059 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.48 0.00 0.00 0.00 -0.26 0.93 0.00 0.00 2 17 0.00 -0.18 0.55 0.00 0.43 0.48 -0.24 0.00 0.00 3 17 0.00 -0.18 -0.55 0.00 -0.43 0.48 -0.24 0.00 0.00 4 35 0.00 0.32 0.00 0.00 0.00 -0.34 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 281.7760 508.1789 558.7617 Red. masses -- 39.7739 29.7239 29.1941 Frc consts -- 1.8606 4.5226 5.3703 IR Inten -- 5.3832 134.0884 120.2775 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.36 0.00 0.00 0.89 0.00 0.85 0.00 2 17 0.00 0.54 -0.27 0.00 0.26 -0.17 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.27 0.00 -0.26 -0.17 0.00 -0.32 -0.18 4 35 0.00 0.00 0.36 0.00 0.00 -0.15 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 883.441351603.925932487.36728 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09804 0.05400 0.03482 Rotational constants (GHZ): 2.04285 1.12520 0.72556 Zero-point vibrational energy 10437.6 (Joules/Mol) 2.49465 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.59 172.29 242.33 405.41 731.16 (Kelvin) 803.93 Zero-point correction= 0.003975 (Hartree/Particle) Thermal correction to Energy= 0.009682 Thermal correction to Enthalpy= 0.010626 Thermal correction to Gibbs Free Energy= -0.027961 Sum of electronic and zero-point Energies= -45.215025 Sum of electronic and thermal Energies= -45.209319 Sum of electronic and thermal Enthalpies= -45.208374 Sum of electronic and thermal Free Energies= -45.246962 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.076 15.778 81.215 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.268 Vibrational 4.298 9.817 11.547 Vibration 1 0.606 1.943 3.302 Vibration 2 0.609 1.933 3.104 Vibration 3 0.625 1.881 2.453 Vibration 4 0.681 1.707 1.523 Vibration 5 0.863 1.232 0.638 Vibration 6 0.914 1.121 0.526 Q Log10(Q) Ln(Q) Total Bot 0.726603D+13 12.861297 29.614231 Total V=0 0.489648D+15 14.689884 33.824708 Vib (Bot) 0.235943D+00 -0.627193 -1.444165 Vib (Bot) 1 0.189472D+01 0.277544 0.639069 Vib (Bot) 2 0.170662D+01 0.232137 0.534515 Vib (Bot) 3 0.119715D+01 0.078147 0.179940 Vib (Bot) 4 0.681681D+00 -0.166419 -0.383194 Vib (Bot) 5 0.321061D+00 -0.493413 -1.136125 Vib (Bot) 6 0.278490D+00 -0.555190 -1.278371 Vib (V=0) 0.158999D+02 1.201394 2.766311 Vib (V=0) 1 0.245958D+01 0.390861 0.899990 Vib (V=0) 2 0.227836D+01 0.357622 0.823455 Vib (V=0) 3 0.179737D+01 0.254636 0.586322 Vib (V=0) 4 0.134539D+01 0.128849 0.296686 Vib (V=0) 5 0.109421D+01 0.039099 0.090028 Vib (V=0) 6 0.107233D+01 0.030327 0.069830 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.336022D+06 5.526367 12.724931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000158304 2 17 0.000000000 -0.000016817 -0.000076797 3 17 0.000000000 0.000016817 -0.000076797 4 35 0.000000000 0.000000000 -0.000004710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158304 RMS 0.000055860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205234 RMS 0.000095898 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14366 R2 0.00133 0.14366 R3 0.00155 0.00155 0.12015 A1 0.00431 0.00431 -0.00796 0.05182 A2 0.00410 -0.00841 0.00398 -0.02591 0.04956 A3 -0.00841 0.00410 0.00398 -0.02591 -0.02365 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.04956 D1 0.00000 0.03490 ITU= 0 Eigenvalues --- 0.03490 0.07101 0.07474 0.12227 0.14452 Eigenvalues --- 0.14586 Angle between quadratic step and forces= 4.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00227111 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11580 0.00002 0.00000 0.00029 0.00029 4.11610 R2 4.11580 0.00002 0.00000 0.00029 0.00029 4.11610 R3 4.41365 0.00000 0.00000 -0.00032 -0.00032 4.41334 A1 2.08446 -0.00021 0.00000 -0.00270 -0.00270 2.08176 A2 2.09936 0.00010 0.00000 0.00135 0.00135 2.10071 A3 2.09936 0.00010 0.00000 0.00135 0.00135 2.10071 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.002559 0.001800 NO RMS Displacement 0.002272 0.001200 NO Predicted change in Energy=-4.241411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|Gen|Al1Br1Cl2|AK7317|16 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||AlCl2Br initial opt and freq||0,1|Al,0.,0.,-0.541492|Cl,0., 1.880764,-1.639839|Cl,0.,-1.880764,-1.639839|Br,0.,0.,1.794112||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-45.2190008|RMSD=7.009e-010|RMSF=5.58 6e-005|ZeroPoint=0.0039755|Thermal=0.0096823|Dipole=0.,0.,0.2004072|Di poleDeriv=0.9807336,0.,0.,0.,1.6747013,0.,0.,0.,1.8547512,-0.3489612,0 .,0.,0.,-0.6561206,0.1470386,0.,0.1298228,-0.5635606,-0.3489612,0.,0., 0.,-0.6561206,-0.1470386,0.,-0.1298228,-0.5635606,-0.2828112,0.,0.,0., -0.3624602,0.,0.,0.,-0.72763|Polar=22.8013546,0.,55.9062679,0.,0.,67.7 127516|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.02387342,0.,0.21499765 ,0.,0.,0.19583203,-0.00811171,0.,0.,0.00276906,0.,-0.10416157,0.055737 32,0.,0.10945778,0.,0.05668570,-0.04112712,0.,-0.05859754,0.04327404,- 0.00811171,0.,0.,0.00274342,0.,0.,0.00276906,0.,-0.10416157,-0.0557373 2,0.,-0.00488035,-0.00298351,0.,0.10945778,0.,-0.05668570,-0.04112712, 0.,0.00298351,0.00114010,0.,0.05859754,0.04327404,-0.00765000,0.,0.,0. 00259922,0.,0.,0.00259922,0.,0.,0.00245155,0.,-0.00667451,0.,0.,-0.000 41586,0.00489535,0.,-0.00041586,-0.00489535,0.,0.00750624,0.,0.,-0.113 57778,0.,-0.00012328,-0.00328702,0.,0.00012328,-0.00328702,0.,0.,0.120 15182||0.,0.,-0.00015830,0.,0.00001682,0.00007680,0.,-0.00001682,0.000 07680,0.,0.,0.00000471|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 18:12:27 2019.