Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103399/Gau-1475.inp" -scrdir="/home/scan-user-1/run/103399/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 11-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8430551.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- Al2Cl4Br2_Isomer1_6_31G_PP LANL2DZdpOpt1 ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.69394 0. 0. Al -1.69394 0. 0. Br 0. 0. 1.75443 Br 0. 0. -1.75443 Cl 2.73952 1.82015 0. Cl 2.73952 -1.82015 0. Cl -2.73952 1.82015 0. Cl -2.73952 -1.82015 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4387 estimate D2E/DX2 ! ! R2 R(1,4) 2.4387 estimate D2E/DX2 ! ! R3 R(1,5) 2.0991 estimate D2E/DX2 ! ! R4 R(1,6) 2.0991 estimate D2E/DX2 ! ! R5 R(2,3) 2.4387 estimate D2E/DX2 ! ! R6 R(2,4) 2.4387 estimate D2E/DX2 ! ! R7 R(2,7) 2.0991 estimate D2E/DX2 ! ! R8 R(2,8) 2.0991 estimate D2E/DX2 ! ! A1 A(3,1,4) 92.0099 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.242 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.242 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.242 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.242 estimate D2E/DX2 ! ! A6 A(5,1,6) 120.2497 estimate D2E/DX2 ! ! A7 A(3,2,4) 92.0099 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.242 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.242 estimate D2E/DX2 ! ! A10 A(4,2,7) 110.242 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.242 estimate D2E/DX2 ! ! A12 A(7,2,8) 120.2497 estimate D2E/DX2 ! ! A13 A(1,3,2) 87.9901 estimate D2E/DX2 ! ! A14 A(1,4,2) 87.9901 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 112.4533 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -112.4533 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -112.4533 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 112.4533 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -112.4533 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 112.4533 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 112.4533 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -112.4533 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.693941 0.000000 0.000000 2 13 0 -1.693941 0.000000 0.000000 3 35 0 0.000000 0.000000 1.754432 4 35 0 0.000000 0.000000 -1.754432 5 17 0 2.739520 1.820145 0.000000 6 17 0 2.739520 -1.820145 0.000000 7 17 0 -2.739520 1.820145 0.000000 8 17 0 -2.739520 -1.820145 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387882 0.000000 3 Br 2.438743 2.438743 0.000000 4 Br 2.438743 2.438743 3.508864 0.000000 5 Cl 2.099086 4.792547 3.727724 3.727724 0.000000 6 Cl 2.099086 4.792547 3.727724 3.727724 3.640290 7 Cl 4.792547 2.099086 3.727724 3.727724 5.479040 8 Cl 4.792547 2.099086 3.727724 3.727724 6.578115 6 7 8 6 Cl 0.000000 7 Cl 6.578115 0.000000 8 Cl 5.479040 3.640290 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.693941 0.000000 0.000000 2 13 0 -1.693941 0.000000 0.000000 3 35 0 0.000000 0.000000 1.754432 4 35 0 0.000000 0.000000 -1.754432 5 17 0 2.739520 1.820145 0.000000 6 17 0 2.739520 -1.820145 0.000000 7 17 0 -2.739520 1.820145 0.000000 8 17 0 -2.739520 -1.820145 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324131 0.3029847 0.2989647 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 15 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 25 symmetry adapted cartesian basis functions of B1U symmetry. There are 24 symmetry adapted cartesian basis functions of B2U symmetry. There are 30 symmetry adapted cartesian basis functions of B3U symmetry. There are 40 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 15 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 24 symmetry adapted basis functions of B2U symmetry. There are 30 symmetry adapted basis functions of B3U symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5826264493 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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= 174 RedAO= T EigKep= 9.34D-04 NBF= 40 20 15 12 8 25 24 30 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 15 12 8 25 24 30 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3G) (AU) (B1U) (AG) (B3U) (B2G) (B2U) (B3G) (B3U) (AG) (AG) (B3U) (B2G) (B1U) (B1G) (B2U) (B3U) (B2G) (AG) (B1U) (B2U) (B3G) (B1G) (AU) (B1U) (AG) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (B3U) (AG) (B1U) (AG) (B2U) (B3U) (B1G) (B2G) (AG) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1U) (B1G) (B1U) (AG) (B3U) (B2G) (B3G) (AG) (AG) (B1U) (B2U) (B3U) (B1G) (AU) (B2U) (B3G) (B1G) (B3U) (B1U) (AU) (AG) (B2G) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B1U) (B2U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (AG) (B1U) (B1G) (B1U) (AG) (B2G) (B1G) (B2U) (B1U) (B3U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=130803464. 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) = -7469.54269115 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B3U) (AG) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (B3U) (B2G) (B1U) (AG) (B1G) (AU) (B2U) (B3G) (B1U) (AG) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (AG) (B3U) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B3G) (B3U) (AG) (B1U) (B2U) (AU) (B2U) (B1G) (B3G) (B3U) (B1G) (B1U) (AU) (B2G) (AG) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B2U) (B1U) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (AU) (B2G) (B2U) (B3G) (B1U) (B1G) (AG) (B1U) (B1G) (B2G) (B3U) (B1U) (B2U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.98124-482.98102-101.55071-101.55071-101.55071 Alpha occ. eigenvalues -- -101.55071 -61.94419 -61.94215 -56.45960 -56.45936 Alpha occ. eigenvalues -- -56.45908 -56.45894 -56.45781 -56.45750 -56.16826 Alpha occ. eigenvalues -- -56.16826 -9.46928 -9.46926 -9.46926 -9.46926 Alpha occ. eigenvalues -- -8.65231 -8.65169 -7.22965 -7.22965 -7.22964 Alpha occ. eigenvalues -- -7.22964 -7.22506 -7.22506 -7.22503 -7.22503 Alpha occ. eigenvalues -- -7.22482 -7.22481 -7.22480 -7.22479 -6.59864 Alpha occ. eigenvalues -- -6.59862 -6.59782 -6.59781 -6.59286 -6.59284 Alpha occ. eigenvalues -- -4.24553 -4.24553 -2.80021 -2.80021 -2.79916 Alpha occ. eigenvalues -- -2.79914 -2.79746 -2.79745 -2.71661 -2.71661 Alpha occ. eigenvalues -- -2.71647 -2.71646 -2.71244 -2.71244 -2.71181 Alpha occ. eigenvalues -- -2.71181 -2.71074 -2.71073 -0.85399 -0.83629 Alpha occ. eigenvalues -- -0.82770 -0.82705 -0.82559 -0.82546 -0.49123 Alpha occ. eigenvalues -- -0.48626 -0.43077 -0.42404 -0.41478 -0.39961 Alpha occ. eigenvalues -- -0.39946 -0.38323 -0.36985 -0.36692 -0.35370 Alpha occ. eigenvalues -- -0.35321 -0.34992 -0.34438 -0.34258 -0.33648 Alpha occ. eigenvalues -- -0.33411 -0.33028 Alpha virt. eigenvalues -- -0.05554 -0.05400 -0.02853 0.01769 0.01970 Alpha virt. eigenvalues -- 0.02749 0.03743 0.04026 0.07823 0.09751 Alpha virt. eigenvalues -- 0.14026 0.14221 0.15206 0.15275 0.18611 Alpha virt. eigenvalues -- 0.20578 0.21979 0.25584 0.30728 0.31105 Alpha virt. eigenvalues -- 0.31432 0.32218 0.32759 0.34102 0.34638 Alpha virt. eigenvalues -- 0.35134 0.39411 0.39502 0.41321 0.41661 Alpha virt. eigenvalues -- 0.42996 0.43525 0.45944 0.47580 0.47902 Alpha virt. eigenvalues -- 0.48049 0.49032 0.50101 0.51716 0.53128 Alpha virt. eigenvalues -- 0.55521 0.55579 0.58552 0.58926 0.59165 Alpha virt. eigenvalues -- 0.59571 0.59936 0.61953 0.62818 0.64300 Alpha virt. eigenvalues -- 0.64745 0.65139 0.66688 0.70311 0.72121 Alpha virt. eigenvalues -- 0.72841 0.85076 0.85436 0.85520 0.85576 Alpha virt. eigenvalues -- 0.85591 0.85645 0.85811 0.85875 0.89278 Alpha virt. eigenvalues -- 0.89304 0.93302 0.93351 0.93793 0.93948 Alpha virt. eigenvalues -- 0.93986 0.97248 0.97334 0.98502 1.00831 Alpha virt. eigenvalues -- 1.05690 1.21738 1.22595 1.28076 1.28177 Alpha virt. eigenvalues -- 1.60233 1.70883 2.03358 2.06488 4.24641 Alpha virt. eigenvalues -- 4.26470 4.27891 4.28394 8.67054 8.79184 Alpha virt. eigenvalues -- 75.54482 77.79017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213544 -0.004510 0.223073 0.223073 0.411509 0.411509 2 Al -0.004510 11.213544 0.223073 0.223073 -0.002964 -0.002964 3 Br 0.223073 0.223073 34.800543 -0.043907 -0.018205 -0.018205 4 Br 0.223073 0.223073 -0.043907 34.800543 -0.018205 -0.018205 5 Cl 0.411509 -0.002964 -0.018205 -0.018205 16.844872 -0.018132 6 Cl 0.411509 -0.002964 -0.018205 -0.018205 -0.018132 16.844872 7 Cl -0.002964 0.411509 -0.018205 -0.018205 0.000011 -0.000002 8 Cl -0.002964 0.411509 -0.018205 -0.018205 -0.000002 0.000011 7 8 1 Al -0.002964 -0.002964 2 Al 0.411509 0.411509 3 Br -0.018205 -0.018205 4 Br -0.018205 -0.018205 5 Cl 0.000011 -0.000002 6 Cl -0.000002 0.000011 7 Cl 16.844872 -0.018132 8 Cl -0.018132 16.844872 Mulliken charges: 1 1 Al 0.527732 2 Al 0.527732 3 Br -0.129963 4 Br -0.129963 5 Cl -0.198884 6 Cl -0.198884 7 Cl -0.198884 8 Cl -0.198884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527732 2 Al 0.527732 3 Br -0.129963 4 Br -0.129963 5 Cl -0.198884 6 Cl -0.198884 7 Cl -0.198884 8 Cl -0.198884 Electronic spatial extent (au): = 3922.7679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.9912 YY= -120.6177 ZZ= -105.0754 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4297 YY= -4.0562 ZZ= 11.4860 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2977.9957 YYYY= -1150.8706 ZZZZ= -754.1896 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -708.6358 XXZZ= -590.1573 YYZZ= -328.2330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.788582626449D+03 E-N=-2.137141740257D+04 KE= 7.430054270237D+03 Symmetry AG KE= 2.458571511163D+03 Symmetry B1G KE= 4.770758710893D+02 Symmetry B2G KE= 3.989977202016D+02 Symmetry B3G KE= 3.800066488654D+02 Symmetry AU KE= 8.840524372643D+01 Symmetry B1U KE= 1.911606741708D+03 Symmetry B2U KE= 7.683032438093D+02 Symmetry B3U KE= 9.470872896743D+02 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 0.000001678 0.000000000 0.000000000 2 13 -0.000001678 0.000000000 0.000000000 3 35 0.000000000 0.000000000 0.000002094 4 35 0.000000000 0.000000000 -0.000002094 5 17 0.000000471 0.000001141 0.000000000 6 17 0.000000471 -0.000001141 0.000000000 7 17 -0.000000471 0.000001141 0.000000000 8 17 -0.000000471 -0.000001141 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001663 RMS 0.000000734 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08029 0.08029 0.09399 0.09459 Eigenvalues --- 0.09682 0.14020 0.14020 0.14020 0.14020 Eigenvalues --- 0.15870 0.16312 0.17296 0.25000 0.25333 Eigenvalues --- 0.25333 0.25333 0.25333 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.28D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60856 0.00000 0.00000 0.00002 0.00002 4.60858 R2 4.60856 0.00000 0.00000 0.00002 0.00002 4.60858 R3 3.96670 0.00000 0.00000 0.00000 0.00000 3.96670 R4 3.96670 0.00000 0.00000 0.00000 0.00000 3.96670 R5 4.60856 0.00000 0.00000 0.00002 0.00002 4.60858 R6 4.60856 0.00000 0.00000 0.00002 0.00002 4.60858 R7 3.96670 0.00000 0.00000 0.00000 0.00000 3.96670 R8 3.96670 0.00000 0.00000 0.00000 0.00000 3.96670 A1 1.60588 0.00000 0.00000 0.00000 0.00000 1.60587 A2 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A3 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A4 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A5 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A6 2.09875 0.00000 0.00000 0.00000 0.00000 2.09876 A7 1.60588 0.00000 0.00000 0.00000 0.00000 1.60587 A8 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A9 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A10 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A11 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A12 2.09875 0.00000 0.00000 0.00000 0.00000 2.09876 A13 1.53572 0.00000 0.00000 0.00000 0.00000 1.53572 A14 1.53572 0.00000 0.00000 0.00000 0.00000 1.53572 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 D3 -1.96268 0.00000 0.00000 0.00000 0.00000 -1.96268 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.96268 0.00000 0.00000 0.00000 0.00000 -1.96268 D6 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.96268 0.00000 0.00000 0.00000 0.00000 -1.96268 D9 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 D12 -1.96268 0.00000 0.00000 0.00000 0.00000 -1.96268 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000018 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-8.415540D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4387 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4387 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0991 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4387 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4387 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0991 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0991 -DE/DX = 0.0 ! ! A1 A(3,1,4) 92.0099 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.242 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.242 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.242 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.242 -DE/DX = 0.0 ! ! A6 A(5,1,6) 120.2497 -DE/DX = 0.0 ! ! A7 A(3,2,4) 92.0099 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.242 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.242 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.242 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.242 -DE/DX = 0.0 ! ! A12 A(7,2,8) 120.2497 -DE/DX = 0.0 ! ! A13 A(1,3,2) 87.9901 -DE/DX = 0.0 ! ! A14 A(1,4,2) 87.9901 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 112.4533 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -112.4533 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -112.4533 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 112.4533 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -112.4533 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.4533 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 112.4533 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -112.4533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.693941 0.000000 0.000000 2 13 0 -1.693941 0.000000 0.000000 3 35 0 0.000000 0.000000 1.754432 4 35 0 0.000000 0.000000 -1.754432 5 17 0 2.739520 1.820145 0.000000 6 17 0 2.739520 -1.820145 0.000000 7 17 0 -2.739520 1.820145 0.000000 8 17 0 -2.739520 -1.820145 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387882 0.000000 3 Br 2.438743 2.438743 0.000000 4 Br 2.438743 2.438743 3.508864 0.000000 5 Cl 2.099086 4.792547 3.727724 3.727724 0.000000 6 Cl 2.099086 4.792547 3.727724 3.727724 3.640290 7 Cl 4.792547 2.099086 3.727724 3.727724 5.479040 8 Cl 4.792547 2.099086 3.727724 3.727724 6.578115 6 7 8 6 Cl 0.000000 7 Cl 6.578115 0.000000 8 Cl 5.479040 3.640290 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.693941 0.000000 0.000000 2 13 0 -1.693941 0.000000 0.000000 3 35 0 0.000000 0.000000 1.754432 4 35 0 0.000000 0.000000 -1.754432 5 17 0 2.739520 1.820145 0.000000 6 17 0 2.739520 -1.820145 0.000000 7 17 0 -2.739520 1.820145 0.000000 8 17 0 -2.739520 -1.820145 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324131 0.3029847 0.2989647 1\1\GINC-CX1-27-1-4\FOpt\RB3LYP\6-31G(d,p)\Al2Br2Cl4\SCAN-USER-1\11-De c-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine\\Al2Cl4Br2_Isomer1_6_31G_PP LANL2DZdpOpt1\\0,1\Al,1.693941, 0.,0.\Al,-1.693941,0.,0.\Br,0.,0.,1.754432\Br,0.,0.,-1.754432\Cl,2.739 52,1.820145,0.\Cl,2.73952,-1.820145,0.\Cl,-2.73952,1.820145,0.\Cl,-2.7 3952,-1.820145,0.\\Version=ES64L-G09RevD.01\State=1-AG\HF=-7469.542691 2\RMSD=5.962e-09\RMSF=9.241e-07\Dipole=0.,0.,0.\Quadrupole=-5.5238264, -3.0157209,8.5395474,0.,0.,0.\PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl 4)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 26.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 11 17:36:21 2014.