Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105446/Gau-31138.inp" -scrdir="/home/scan-user-1/run/105446/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31139. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8773186.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- JN_BCl2Brmonomer_opt_631Gpp --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.95082 0.04918 0. Cl -1.88582 1.66865 0. Cl -1.88582 -1.57029 0. Br 1.06918 0.04918 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.87 estimate D2E/DX2 ! ! R2 R(1,3) 1.87 estimate D2E/DX2 ! ! R3 R(1,4) 2.02 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 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 5 0 -0.950820 0.049180 0.000000 2 17 0 -1.885820 1.668648 0.000000 3 17 0 -1.885820 -1.570287 0.000000 4 35 0 1.069180 0.049180 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.870000 0.000000 3 Cl 1.870000 3.238935 0.000000 4 Br 2.020000 3.369674 3.369674 0.000000 Stoichiometry BBrCl2 Framework group C2V[C2(BBr),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 5 0 0.000000 0.000000 -0.525811 2 17 0 0.000000 1.619468 -1.460811 3 17 0 0.000000 -1.619468 -1.460811 4 35 0 0.000000 0.000000 1.494189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7552521 1.5414440 0.9884494 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 5 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 144 primitive gaussians, 61 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 141.8685308010 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= 171 NPrTT= 1412 LenC2= 169 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 58 RedAO= T EigKep= 2.14D-02 NBF= 24 6 10 18 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 18 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2381461. 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) = -958.499222157 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0117 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55939-101.55937 -9.49112 -9.49107 -7.25250 Alpha occ. eigenvalues -- -7.25249 -7.24620 -7.24619 -7.24447 -7.24445 Alpha occ. eigenvalues -- -6.93446 -0.87023 -0.84352 -0.79465 -0.52494 Alpha occ. eigenvalues -- -0.44501 -0.43055 -0.39097 -0.34956 -0.34921 Alpha occ. eigenvalues -- -0.34515 -0.32780 -0.31382 Alpha virt. eigenvalues -- -0.09350 -0.03792 0.05061 0.05812 0.31985 Alpha virt. eigenvalues -- 0.35086 0.37806 0.39054 0.39870 0.40117 Alpha virt. eigenvalues -- 0.42053 0.45171 0.45611 0.46785 0.48445 Alpha virt. eigenvalues -- 0.50957 0.54774 0.59728 0.65526 0.72646 Alpha virt. eigenvalues -- 0.82679 0.83956 0.83969 0.84028 0.85754 Alpha virt. eigenvalues -- 0.88823 0.93221 1.00357 1.00736 1.25855 Alpha virt. eigenvalues -- 1.34523 1.38695 1.66380 1.69516 18.94871 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.860326 0.318063 0.318063 0.368180 2 Cl 0.318063 16.850499 -0.054608 -0.058689 3 Cl 0.318063 -0.054608 16.850499 -0.058689 4 Br 0.368180 -0.058689 -0.058689 6.774036 Mulliken charges: 1 1 B 0.135369 2 Cl -0.055265 3 Cl -0.055265 4 Br -0.024838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.135369 2 Cl -0.055265 3 Cl -0.055265 4 Br -0.024838 Electronic spatial extent (au): = 741.4353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0974 Tot= 0.0974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3194 YY= -46.9131 ZZ= -46.5156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9300 YY= -0.6637 ZZ= -0.2663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 57.2511 XYY= 0.0000 XXY= 0.0000 XXZ= 16.6869 XZZ= 0.0000 YZZ= 0.0000 YYZ= 14.2616 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.1346 YYYY= -430.3183 ZZZZ= -566.8714 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.4445 XXZZ= -106.8202 YYZZ= -163.2008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.418685308010D+02 E-N=-2.554999756505D+03 KE= 9.474404624826D+02 Symmetry A1 KE= 4.386251833550D+02 Symmetry A2 KE= 4.582129662262D+01 Symmetry B1 KE= 4.643182678531D+01 Symmetry B2 KE= 4.165621557196D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1412 LenC2= 169 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.017285144 0.000000000 0.000000000 2 17 0.023812918 -0.042383832 0.000000000 3 17 0.023812918 0.042383832 0.000000000 4 35 -0.030340693 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.042383832 RMS 0.022260246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048611935 RMS 0.028408994 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21296 R2 0.00000 0.21296 R3 0.00000 0.00000 0.13451 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 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.13451 0.21296 0.21296 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.55737287D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.11344281 RMS(Int)= 0.00010353 Iteration 2 RMS(Cart)= 0.00015742 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53379 -0.04861 0.00000 -0.17722 -0.17722 3.35657 R2 3.53379 -0.04861 0.00000 -0.17722 -0.17722 3.35657 R3 3.81725 -0.03034 0.00000 -0.16481 -0.16481 3.65244 A1 2.09440 -0.00134 0.00000 -0.00423 -0.00423 2.09016 A2 2.09440 0.00067 0.00000 0.00212 0.00212 2.09651 A3 2.09440 0.00067 0.00000 0.00212 0.00212 2.09651 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.048612 0.000450 NO RMS Force 0.028409 0.000300 NO Maximum Displacement 0.164838 0.001800 NO RMS Displacement 0.113439 0.001200 NO Predicted change in Energy=-1.372021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.950834 0.049180 0.000000 2 17 0 -1.842198 1.585551 0.000000 3 17 0 -1.842198 -1.487190 0.000000 4 35 0 0.981952 0.049180 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.776222 0.000000 3 Cl 1.776222 3.072740 0.000000 4 Br 1.932786 3.215005 3.215005 0.000000 Stoichiometry BBrCl2 Framework group C2V[C2(BBr),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 5 0 0.000000 0.000000 -0.504610 2 17 0 0.000000 1.536370 -1.395974 3 17 0 0.000000 -1.536370 -1.395974 4 35 0 0.000000 0.000000 1.428176 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0613575 1.6874349 1.0878221 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 144 primitive gaussians, 61 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 149.1740401057 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= 171 NPrTT= 1412 LenC2= 169 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 58 RedAO= T EigKep= 1.67D-02 NBF= 24 6 10 18 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 18 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2381461. 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) = -958.513339472 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0113 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1412 LenC2= 169 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.012157882 0.000000000 0.000000000 2 17 0.006312712 -0.011017702 0.000000000 3 17 0.006312712 0.011017702 0.000000000 4 35 -0.000467541 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012157882 RMS 0.006261741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012697849 RMS 0.006789959 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-02 DEPred=-1.37D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20240 R2 -0.01057 0.20240 R3 0.01164 0.01164 0.15620 A1 0.00007 0.00007 0.00063 0.25001 A2 -0.00004 -0.00004 -0.00032 -0.00001 0.25000 A3 -0.00004 -0.00004 -0.00032 -0.00001 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.14975 0.19827 0.21296 0.25000 Eigenvalues --- 0.25003 RFO step: Lambda=-5.20518373D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.19868. Iteration 1 RMS(Cart)= 0.02754241 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35657 -0.01270 -0.03521 -0.02102 -0.05623 3.30034 R2 3.35657 -0.01270 -0.03521 -0.02102 -0.05623 3.30034 R3 3.65244 -0.00047 -0.03274 0.05051 0.01777 3.67020 A1 2.09016 -0.00015 -0.00084 0.00041 -0.00043 2.08973 A2 2.09651 0.00008 0.00042 -0.00021 0.00021 2.09673 A3 2.09651 0.00008 0.00042 -0.00021 0.00021 2.09673 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012698 0.000450 NO RMS Force 0.006790 0.000300 NO Maximum Displacement 0.048994 0.001800 NO RMS Displacement 0.027540 0.001200 NO Predicted change in Energy=-8.118567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.960489 0.049180 0.000000 2 17 0 -1.837244 1.559624 0.000000 3 17 0 -1.837244 -1.461263 0.000000 4 35 0 0.981698 0.049180 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.746464 0.000000 3 Cl 1.746464 3.020887 0.000000 4 Br 1.942187 3.198104 3.198104 0.000000 Stoichiometry BBrCl2 Framework group C2V[C2(BBr),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 5 0 0.000000 0.000000 -0.515769 2 17 0 0.000000 1.510444 -1.392523 3 17 0 0.000000 -1.510444 -1.392523 4 35 0 0.000000 0.000000 1.426418 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1673551 1.6927544 1.1031756 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 144 primitive gaussians, 61 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 151.0519263934 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= 171 NPrTT= 1412 LenC2= 169 LenP2D= 1127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 58 RedAO= T EigKep= 1.54D-02 NBF= 24 6 10 18 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 18 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2381461. 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) = -958.513995804 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0113 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1412 LenC2= 169 LenP2D= 1127. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000302686 0.000000000 0.000000000 2 17 0.000330043 0.001500975 0.000000000 3 17 0.000330043 -0.001500975 0.000000000 4 35 -0.000962772 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500975 RMS 0.000691753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285935 RMS 0.001272233 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.56D-04 DEPred=-8.12D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 8.4853D-01 2.4446D-01 Trust test= 8.08D-01 RLast= 8.15D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23251 R2 0.01955 0.23251 R3 0.02011 0.02011 0.15530 A1 0.02117 0.02117 0.00283 0.25401 A2 -0.01058 -0.01058 -0.00141 -0.00200 0.25100 A3 -0.01058 -0.01058 -0.00141 -0.00200 0.00100 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25100 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.14715 0.21296 0.22185 0.25000 Eigenvalues --- 0.29436 RFO step: Lambda=-3.14293259D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.08723. Iteration 1 RMS(Cart)= 0.00775001 RMS(Int)= 0.00001589 Iteration 2 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30034 0.00113 0.00491 -0.00121 0.00370 3.30404 R2 3.30034 0.00113 0.00491 -0.00121 0.00370 3.30404 R3 3.67020 -0.00096 -0.00155 -0.00567 -0.00722 3.66298 A1 2.08973 0.00229 0.00004 0.00836 0.00839 2.09813 A2 2.09673 -0.00114 -0.00002 -0.00418 -0.00420 2.09253 A3 2.09673 -0.00114 -0.00002 -0.00418 -0.00420 2.09253 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.010494 0.001800 NO RMS Displacement 0.007755 0.001200 NO Predicted change in Energy=-2.244568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.962220 0.049180 0.000000 2 17 0 -1.833602 1.564987 0.000000 3 17 0 -1.833602 -1.466626 0.000000 4 35 0 0.976145 0.049180 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.748421 0.000000 3 Cl 1.748421 3.031613 0.000000 4 Br 1.938364 3.192546 3.192546 0.000000 Stoichiometry BBrCl2 Framework group C2V[C2(BBr),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 5 0 0.000000 0.000000 -0.516429 2 17 0 0.000000 1.515807 -1.387812 3 17 0 0.000000 -1.515807 -1.387812 4 35 0 0.000000 0.000000 1.421935 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1449822 1.7036689 1.1050513 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 144 primitive gaussians, 61 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 150.9025361841 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= 171 NPrTT= 1412 LenC2= 169 LenP2D= 1125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 58 RedAO= T EigKep= 1.56D-02 NBF= 24 6 10 18 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 18 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2381461. 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) = -958.514018810 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0113 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1412 LenC2= 169 LenP2D= 1125. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000696044 0.000000000 0.000000000 2 17 0.000107074 0.000160824 0.000000000 3 17 0.000107074 -0.000160824 0.000000000 4 35 0.000481896 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696044 RMS 0.000256801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481896 RMS 0.000257684 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.30D-05 DEPred=-2.24D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 8.4853D-01 4.0830D-02 Trust test= 1.02D+00 RLast= 1.36D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23386 R2 0.02090 0.23386 R3 0.01276 0.01276 0.18405 A1 0.01560 0.01560 -0.01663 0.21591 A2 -0.00780 -0.00780 0.00832 0.01704 0.24148 A3 -0.00780 -0.00780 0.00832 0.01704 -0.00852 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24148 D1 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.15984 0.21103 0.21296 0.25000 Eigenvalues --- 0.26680 RFO step: Lambda=-2.54639293D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.04650. Iteration 1 RMS(Cart)= 0.00137529 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30404 0.00009 0.00017 -0.00018 -0.00001 3.30403 R2 3.30404 0.00009 0.00017 -0.00018 -0.00001 3.30403 R3 3.66298 0.00048 -0.00034 0.00325 0.00291 3.66589 A1 2.09813 0.00038 0.00039 0.00177 0.00216 2.10029 A2 2.09253 -0.00019 -0.00020 -0.00089 -0.00108 2.09145 A3 2.09253 -0.00019 -0.00020 -0.00089 -0.00108 2.09145 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.002278 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-1.318516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.963425 0.049180 0.000000 2 17 0 -1.833167 1.565925 0.000000 3 17 0 -1.833167 -1.467565 0.000000 4 35 0 0.976480 0.049180 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.748418 0.000000 3 Cl 1.748418 3.033490 0.000000 4 Br 1.939905 3.192903 3.192903 0.000000 Stoichiometry BBrCl2 Framework group C2V[C2(BBr),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 5 0 0.000000 0.000000 -0.517911 2 17 0 0.000000 1.516745 -1.387653 3 17 0 0.000000 -1.516745 -1.387653 4 35 0 0.000000 0.000000 1.421993 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1410920 1.7036735 1.1045726 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 144 primitive gaussians, 61 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 150.8594220919 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= 171 NPrTT= 1412 LenC2= 169 LenP2D= 1125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 58 RedAO= T EigKep= 1.56D-02 NBF= 24 6 10 18 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 18 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2381461. 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) = -958.514020355 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0113 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1412 LenC2= 169 LenP2D= 1125. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000167707 0.000000000 0.000000000 2 17 0.000045034 -0.000014326 0.000000000 3 17 0.000045034 0.000014326 0.000000000 4 35 0.000077638 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167707 RMS 0.000056730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077638 RMS 0.000047628 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.54D-06 DEPred=-1.32D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-03 DXNew= 8.4853D-01 1.1805D-02 Trust test= 1.17D+00 RLast= 3.93D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23604 R2 0.02308 0.23604 R3 0.02001 0.02001 0.17296 A1 0.01980 0.01980 -0.03050 0.20657 A2 -0.00990 -0.00990 0.01525 0.02171 0.23914 A3 -0.00990 -0.00990 0.01525 0.02171 -0.01086 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23914 D1 0.00000 0.00230 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.12655 0.21296 0.21587 0.25000 Eigenvalues --- 0.27453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.41993712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20826 -0.20826 Iteration 1 RMS(Cart)= 0.00030345 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.31D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30403 -0.00003 0.00000 -0.00025 -0.00025 3.30379 R2 3.30403 -0.00003 0.00000 -0.00025 -0.00025 3.30379 R3 3.66589 0.00008 0.00061 0.00004 0.00065 3.66654 A1 2.10029 0.00007 0.00045 0.00009 0.00054 2.10083 A2 2.09145 -0.00004 -0.00023 -0.00005 -0.00027 2.09118 A3 2.09145 -0.00004 -0.00023 -0.00005 -0.00027 2.09118 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-6.228978D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7484 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7484 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9399 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 120.3378 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 119.8311 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.8311 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.963425 0.049180 0.000000 2 17 0 -1.833167 1.565925 0.000000 3 17 0 -1.833167 -1.467565 0.000000 4 35 0 0.976480 0.049180 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.748418 0.000000 3 Cl 1.748418 3.033490 0.000000 4 Br 1.939905 3.192903 3.192903 0.000000 Stoichiometry BBrCl2 Framework group C2V[C2(BBr),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 5 0 0.000000 0.000000 -0.517911 2 17 0 0.000000 1.516745 -1.387653 3 17 0 0.000000 -1.516745 -1.387653 4 35 0 0.000000 0.000000 1.421993 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1410920 1.7036735 1.1045726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55594-101.55592 -9.49005 -9.49000 -7.25075 Alpha occ. eigenvalues -- -7.25075 -7.24532 -7.24531 -7.24329 -7.24328 Alpha occ. eigenvalues -- -6.90262 -0.89229 -0.85453 -0.79485 -0.52877 Alpha occ. eigenvalues -- -0.45863 -0.44008 -0.40697 -0.35273 -0.34920 Alpha occ. eigenvalues -- -0.34636 -0.32340 -0.30609 Alpha virt. eigenvalues -- -0.07391 0.01570 0.08510 0.09674 0.30199 Alpha virt. eigenvalues -- 0.34474 0.37847 0.39547 0.39800 0.40512 Alpha virt. eigenvalues -- 0.43187 0.44557 0.45239 0.46470 0.47499 Alpha virt. eigenvalues -- 0.51687 0.54486 0.64364 0.66148 0.69647 Alpha virt. eigenvalues -- 0.80906 0.83596 0.83896 0.84255 0.85909 Alpha virt. eigenvalues -- 0.90744 0.96868 1.05597 1.08236 1.30106 Alpha virt. eigenvalues -- 1.42178 1.46432 1.75078 1.79286 19.18844 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.876393 0.339317 0.339317 0.407566 2 Cl 0.339317 16.832032 -0.080796 -0.084234 3 Cl 0.339317 -0.080796 16.832032 -0.084234 4 Br 0.407566 -0.084234 -0.084234 6.785671 Mulliken charges: 1 1 B 0.037406 2 Cl -0.006319 3 Cl -0.006319 4 Br -0.024769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.037406 2 Cl -0.006319 3 Cl -0.006319 4 Br -0.024769 Electronic spatial extent (au): = 670.2157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2591 Tot= 0.2591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7961 YY= -46.0215 ZZ= -46.0574 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8289 YY= -0.3965 ZZ= -0.4324 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 51.9512 XYY= 0.0000 XXY= 0.0000 XXZ= 15.3967 XZZ= 0.0000 YZZ= 0.0000 YYZ= 12.9970 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.9924 YYYY= -381.1823 ZZZZ= -516.1985 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.3162 XXZZ= -97.3709 YYZZ= -146.6865 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.508594220919D+02 E-N=-2.573317389109D+03 KE= 9.478441187953D+02 Symmetry A1 KE= 4.388244513369D+02 Symmetry A2 KE= 4.585973407356D+01 Symmetry B1 KE= 4.637074540533D+01 Symmetry B2 KE= 4.167891879795D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\Gen\B1Br1Cl2\SCAN-USER-1\07-Feb-2015\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\JN_BCl2Brmon omer_opt_631Gpp\\0,1\B,-0.9634249582,0.0491803256,0.\Cl,-1.8331667001, 1.5659253436,0.\Cl,-1.8331666882,-1.4675646993,0.\Br,0.9764796793,0.04 91803332,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-958.5140204\RMSD= 1.070e-09\RMSF=5.673e-05\Dipole=-0.1019444,0.,0.\Quadrupole=-0.3214965 ,-0.2947901,0.6162867,0.,0.,0.\PG=C02V [C2(B1Br1),SGV(Cl2)]\\@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 34.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 11:25:55 2015.