Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101948/Gau-19328.inp" -scrdir="/home/scan-user-1/run/101948/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19329. 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 13-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8277656.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-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=7,11=2,16=1,17=8,24=10,25=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; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-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=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; ------------------ BBr 3 Optimization ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 1.75032 1.00862 Br 0. 0. -2.01974 Br 0. -1.75032 1.00862 B 0. 0. 0.00026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.02 estimate D2E/DX2 ! ! R2 R(2,4) 2.02 estimate D2E/DX2 ! ! R3 R(3,4) 2.02 estimate D2E/DX2 ! ! A1 A(1,4,2) 119.9463 estimate D2E/DX2 ! ! A2 A(1,4,3) 120.1075 estimate D2E/DX2 ! ! A3 A(2,4,3) 119.9463 estimate D2E/DX2 ! ! D1 D(1,4,3,2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.750318 1.008621 2 35 0 0.000000 0.000000 -2.019738 3 35 0 0.000000 -1.750318 1.008621 4 5 0 0.000000 0.000000 0.000262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 Br 3.497795 0.000000 3 Br 3.500635 3.497795 0.000000 4 B 2.020000 2.020000 2.020000 0.000000 Stoichiometry BBr3 Framework group C2V[C2(BBr),SGV(Br2)] 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 35 0 0.000000 1.750318 -1.009403 2 35 0 0.000000 0.000000 2.018956 3 35 0 0.000000 -1.750318 -1.009403 4 5 0 0.000000 0.000000 -0.001044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0474078 1.0451425 0.5231370 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 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 2 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 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 5 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2068882250D+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 **** There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.7401743181 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= 459 LenC2= 137 LenP2D= 456. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 6.83D-02 NBF= 17 3 7 11 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 7 11 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1164192. 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) = -64.4290346567 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.7255 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.92145 -0.82169 -0.78566 -0.78554 -0.50766 Alpha occ. eigenvalues -- -0.41599 -0.41588 -0.36876 -0.32504 -0.32496 Alpha occ. eigenvalues -- -0.32073 -0.32064 -0.30082 Alpha virt. eigenvalues -- -0.09779 -0.05057 0.04262 0.04286 0.38893 Alpha virt. eigenvalues -- 0.40105 0.40111 0.44556 0.44563 0.44587 Alpha virt. eigenvalues -- 0.47544 0.50602 0.50617 0.52008 0.54988 Alpha virt. eigenvalues -- 0.55005 0.58129 1.17118 1.17122 1.30431 Alpha virt. eigenvalues -- 1.31850 1.31887 18.70538 18.89355 18.89505 Condensed to atoms (all electrons): 1 2 3 4 1 Br 6.794545 -0.057256 -0.056877 0.337126 2 Br -0.057256 6.794963 -0.057256 0.337182 3 Br -0.056877 -0.057256 6.794545 0.337126 4 B 0.337126 0.337182 0.337126 3.935855 Mulliken charges: 1 1 Br -0.017539 2 Br -0.017633 3 Br -0.017539 4 B 0.052711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.017539 2 Br -0.017633 3 Br -0.017539 4 B 0.052711 Electronic spatial extent (au): = 421.0055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0031 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8886 YY= -51.8932 ZZ= -51.9061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6740 YY= -0.3306 ZZ= -0.3435 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.9524 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0026 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.9391 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.6343 YYYY= -592.9865 ZZZZ= -592.0356 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.7056 XXZZ= -115.5131 YYZZ= -197.5369 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.974017431810D+01 E-N=-2.336481393181D+02 KE= 3.734013858951D+01 Symmetry A1 KE= 2.827910160389D+01 Symmetry A2 KE= 1.341910489831D+00 Symmetry B1 KE= 2.513559454679D+00 Symmetry B2 KE= 5.205567041112D+00 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. 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 35 0.000000000 -0.024653205 -0.014082210 2 35 0.000000000 0.000000000 0.028302055 3 35 0.000000000 0.024653205 -0.014082210 4 5 0.000000000 0.000000000 -0.000137635 ------------------------------------------------------------------- Cartesian Forces: Max 0.028302055 RMS 0.014180984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028391517 RMS 0.018567517 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 0.13451 R2 0.00000 0.13451 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 0.13451 0.13451 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.60302036D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.11339120 RMS(Int)= 0.00002023 Iteration 2 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 -0.02839 0.00000 -0.17339 -0.17339 3.64386 R2 3.81725 -0.02830 0.00000 -0.17284 -0.17284 3.64441 R3 3.81725 -0.02839 0.00000 -0.17339 -0.17339 3.64386 A1 2.09346 0.00013 0.00000 0.00046 0.00046 2.09392 A2 2.09627 -0.00027 0.00000 -0.00092 -0.00092 2.09535 A3 2.09346 0.00013 0.00000 0.00046 0.00046 2.09392 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028392 0.000450 NO RMS Force 0.018568 0.000300 NO Maximum Displacement 0.172181 0.001800 NO RMS Displacement 0.113391 0.001200 NO Predicted change in Energy=-8.684333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.670373 0.963238 2 35 0 0.000000 0.000000 -1.928624 3 35 0 0.000000 -1.670373 0.963238 4 5 0 0.000000 0.000000 -0.000087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 Br 3.339613 0.000000 3 Br 3.340746 3.339613 0.000000 4 B 1.928248 1.928537 1.928248 0.000000 Stoichiometry BBr3 Framework group C2V[C2(BBr),SGV(Br2)] 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 35 0 0.000000 1.670373 -0.963925 2 35 0 0.000000 0.000000 1.927937 3 35 0 0.000000 -1.670373 -0.963925 4 5 0 0.000000 0.000000 -0.000601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1486174 1.1475782 0.5740488 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 52.1043499224 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= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 6.02D-02 NBF= 17 3 7 11 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 7 11 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164192. 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) = -64.4364131044 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.7149 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. 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 35 0.000000000 0.001962260 0.001205651 2 35 0.000000000 0.000000000 -0.002279690 3 35 0.000000000 -0.001962260 0.001205651 4 5 0.000000000 0.000000000 -0.000131613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279690 RMS 0.001148275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302162 RMS 0.001503959 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= -7.38D-03 DEPred=-8.68D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14872 R2 0.01414 0.14858 R3 0.01421 0.01414 0.14872 A1 0.00012 0.00011 0.00012 0.25000 A2 -0.00023 -0.00023 -0.00023 0.00000 0.25000 A3 0.00012 0.00011 0.00012 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= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.17699 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.63682321D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06127. Iteration 1 RMS(Cart)= 0.00696263 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64386 0.00230 0.01062 0.00004 0.01066 3.65452 R2 3.64441 0.00228 0.01059 -0.00007 0.01052 3.65493 R3 3.64386 0.00230 0.01062 0.00004 0.01066 3.65452 A1 2.09392 0.00008 -0.00003 0.00033 0.00030 2.09422 A2 2.09535 -0.00016 0.00006 -0.00066 -0.00060 2.09475 A3 2.09392 0.00008 -0.00003 0.00033 0.00030 2.09422 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.011030 0.001800 NO RMS Displacement 0.006963 0.001200 NO Predicted change in Energy=-4.322373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.674969 0.966291 2 35 0 0.000000 0.000000 -1.934461 3 35 0 0.000000 -1.674969 0.966291 4 5 0 0.000000 0.000000 -0.000356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 Br 3.349610 0.000000 3 Br 3.349938 3.349610 0.000000 4 B 1.933889 1.934105 1.933889 0.000000 Stoichiometry BBr3 Framework group C2V[C2(BBr),SGV(Br2)] 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 35 0 0.000000 1.674969 -0.966905 2 35 0 0.000000 0.000000 1.933847 3 35 0 0.000000 -1.674969 -0.966905 4 5 0 0.000000 0.000000 -0.000258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1415877 1.1412894 0.5707193 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9530265954 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= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 6.07D-02 NBF= 17 3 7 11 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 7 11 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1164192. 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) = -64.4364494493 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.7156 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. 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 35 0.000000000 -0.000005820 0.000020815 2 35 0.000000000 0.000000000 0.000033367 3 35 0.000000000 0.000005820 0.000020815 4 5 0.000000000 0.000000000 -0.000074997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074997 RMS 0.000025285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051010 RMS 0.000026923 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.63D-05 DEPred=-4.32D-05 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5197D-02 Trust test= 8.41D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16129 R2 0.02788 0.16348 R3 0.02678 0.02788 0.16129 A1 -0.00073 -0.00069 -0.00073 0.24993 A2 0.00146 0.00137 0.00146 0.00015 0.24970 A3 -0.00073 -0.00069 -0.00073 -0.00007 0.00015 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24993 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13448 0.13451 0.21679 0.24984 Eigenvalues --- 0.25000 RFO step: Lambda=-2.32465586D-08 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00263. Iteration 1 RMS(Cart)= 0.00012999 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65452 0.00001 -0.00003 0.00009 0.00006 3.65459 R2 3.65493 -0.00003 -0.00003 -0.00020 -0.00022 3.65470 R3 3.65452 0.00001 -0.00003 0.00009 0.00006 3.65459 A1 2.09422 0.00003 0.00000 0.00010 0.00010 2.09432 A2 2.09475 -0.00005 0.00000 -0.00021 -0.00020 2.09455 A3 2.09422 0.00003 0.00000 0.00010 0.00010 2.09432 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.187131D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.9339 -DE/DX = 0.0 ! ! R2 R(2,4) 1.9341 -DE/DX = 0.0 ! ! R3 R(3,4) 1.9339 -DE/DX = 0.0 ! ! A1 A(1,4,2) 119.9898 -DE/DX = 0.0 ! ! A2 A(1,4,3) 120.0203 -DE/DX = -0.0001 ! ! A3 A(2,4,3) 119.9898 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.674969 0.966291 2 35 0 0.000000 0.000000 -1.934461 3 35 0 0.000000 -1.674969 0.966291 4 5 0 0.000000 0.000000 -0.000356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 Br 3.349610 0.000000 3 Br 3.349938 3.349610 0.000000 4 B 1.933889 1.934105 1.933889 0.000000 Stoichiometry BBr3 Framework group C2V[C2(BBr),SGV(Br2)] 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 35 0 0.000000 1.674969 -0.966905 2 35 0 0.000000 0.000000 1.933847 3 35 0 0.000000 -1.674969 -0.966905 4 5 0 0.000000 0.000000 -0.000258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1415877 1.1412894 0.5707193 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79057 -0.79052 -0.50782 Alpha occ. eigenvalues -- -0.42372 -0.42369 -0.37927 -0.32547 -0.32545 Alpha occ. eigenvalues -- -0.32053 -0.32050 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07165 0.07174 0.39368 Alpha virt. eigenvalues -- 0.40500 0.40501 0.44410 0.45355 0.45357 Alpha virt. eigenvalues -- 0.46289 0.50984 0.50987 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52342 0.58323 1.16385 1.16388 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35896 18.82986 19.13230 19.13277 Condensed to atoms (all electrons): 1 2 3 4 1 Br 6.790099 -0.076128 -0.076061 0.360659 2 Br -0.076128 6.790317 -0.076128 0.360639 3 Br -0.076061 -0.076128 6.790099 0.360659 4 B 0.360659 0.360639 0.360659 3.922207 Mulliken charges: 1 1 Br 0.001431 2 Br 0.001300 3 Br 0.001431 4 B -0.004163 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.001431 2 Br 0.001300 3 Br 0.001431 4 B -0.004163 Electronic spatial extent (au): = 394.7555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0016 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4074 YY= -51.6419 ZZ= -51.6459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8243 YY= -0.4102 ZZ= -0.4141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.0855 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0884 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5394 YYYY= -549.2795 ZZZZ= -549.1961 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -107.0339 XXZZ= -107.0156 YYZZ= -183.0846 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.195302659542D+01 E-N=-2.382193152329D+02 KE= 3.755901780241D+01 Symmetry A1 KE= 2.838737345399D+01 Symmetry A2 KE= 1.350842460257D+00 Symmetry B1 KE= 2.520200632920D+00 Symmetry B2 KE= 5.300601255241D+00 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\Gen\B1Br3\SCAN-USER-1\13-Nov-2014\0\\ # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read\\BBr 3 Optimization\\0,1\Br,0.,1.6749689361,0.9662914427\Br,0. ,0.,-1.9344607217\Br,0.,-1.6749689361,0.9662914427\B,0.,0.,-0.00035612 38\\Version=ES64L-G09RevD.01\State=1-A1\HF=-64.4364494\RMSD=5.459e-09\ RMSF=2.529e-05\Dipole=0.,0.,0.0006324\Quadrupole=0.6128569,-0.304951,- 0.3079059,0.,0.,0.\PG=C02V [C2(B1Br1),SGV(Br2)]\\@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 20.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 13 17:16:40 2014.