Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/85950/Gau-844.inp" -scrdir="/home/scan-user-1/run/85950/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 845. 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 21-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6311853.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; ----------------- BBr3 Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00084 0. Br -0.98274 1.76567 0. Br 2.01979 -0.02849 0. Br -1.03709 -1.73261 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.02 estimate D2E/DX2 ! ! R2 R(1,3) 2.02 estimate D2E/DX2 ! ! R3 R(1,4) 2.02 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.943 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9975 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0596 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 0.000000 0.000840 0.000000 2 35 0 -0.982740 1.765669 0.000000 3 35 0 2.019787 -0.028486 0.000000 4 35 0 -1.037093 -1.732607 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.497737 0.000000 4 Br 2.020000 3.498698 3.499792 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000654 0.000000 2 35 0 -0.943192 -1.785624 0.000000 3 35 0 2.018633 0.074956 0.000000 4 35 0 -1.075441 1.710574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0469845 1.0455640 0.5231369 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 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 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 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 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 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.7401694147 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 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= 5.88D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. 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) = -64.4290362211 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.7255 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.92145 -0.82169 -0.78564 -0.78556 -0.50766 Alpha occ. eigenvalues -- -0.41597 -0.41590 -0.36876 -0.32502 -0.32498 Alpha occ. eigenvalues -- -0.32071 -0.32066 -0.30082 Alpha virt. eigenvalues -- -0.09779 -0.05057 0.04266 0.04281 0.38893 Alpha virt. eigenvalues -- 0.40106 0.40110 0.44559 0.44562 0.44585 Alpha virt. eigenvalues -- 0.47544 0.50605 0.50615 0.52008 0.54991 Alpha virt. eigenvalues -- 0.55002 0.58129 1.17119 1.17122 1.30431 Alpha virt. eigenvalues -- 1.31857 1.31880 18.70538 18.89383 18.89475 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.935851 0.337168 0.337140 0.337124 2 Br 0.337168 6.794830 -0.057263 -0.057136 3 Br 0.337140 -0.057263 6.794687 -0.056988 4 Br 0.337124 -0.057136 -0.056988 6.794544 Mulliken charges: 1 1 B 0.052718 2 Br -0.017600 3 Br -0.017575 4 Br -0.017543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.052718 2 Br -0.017600 3 Br -0.017575 4 Br -0.017543 Electronic spatial extent (au): = 421.0056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0019 Z= 0.0000 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8992 YY= -51.9002 ZZ= -50.8886 XY= -0.0040 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3366 YY= -0.3375 ZZ= 0.6741 XY= -0.0040 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9106 YYY= -0.5611 ZZZ= 0.0000 XYY= -4.9114 XXY= 0.5521 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0017 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.5678 YYYY= -592.5020 ZZZZ= -70.6343 XXXY= 0.1328 XXXZ= 0.0000 YYYX= 0.1637 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -197.5136 XXZZ= -115.6162 YYZZ= -115.6026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0600 N-N= 4.974016941472D+01 E-N=-2.336481261293D+02 KE= 3.734013883750D+01 Symmetry A' KE= 3.348467186755D+01 Symmetry A" KE= 3.855466969958D+00 2 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 5 0.000007457 0.000080705 0.000000000 2 35 0.013742840 -0.024770543 0.000000000 3 35 -0.028361089 0.000343800 0.000000000 4 35 0.014610793 0.024346039 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028361089 RMS 0.014180757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028393720 RMS 0.018567062 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=-1.60296693D-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)= 0.11339003 RMS(Int)= 0.00001223 Iteration 2 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.95D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 -0.02833 0.00000 -0.17300 -0.17300 3.64425 R2 3.81725 -0.02836 0.00000 -0.17321 -0.17321 3.64403 R3 3.81725 -0.02839 0.00000 -0.17340 -0.17340 3.64384 A1 2.09340 0.00014 0.00000 0.00049 0.00049 2.09389 A2 2.09435 -0.00001 0.00000 -0.00002 -0.00002 2.09433 A3 2.09543 -0.00014 0.00000 -0.00047 -0.00047 2.09497 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028394 0.000450 NO RMS Force 0.018567 0.000300 NO Maximum Displacement 0.173186 0.001800 NO RMS Displacement 0.113390 0.001200 NO Predicted change in Energy=-8.684057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000015 0.001049 0.000000 2 35 0 -0.938478 1.685734 0.000000 3 35 0 1.928141 -0.027565 0.000000 4 35 0 -0.989723 -1.653801 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.928454 0.000000 3 Br 1.928339 3.339596 0.000000 4 Br 1.928240 3.339929 3.340445 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000390 0.000000 2 35 0 -0.792300 -1.757789 0.000000 3 35 0 1.918760 0.192353 0.000000 4 35 0 -1.126460 1.565381 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1484379 1.1477584 0.5740490 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 52.1043613256 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 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= 5.22D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999510 0.000000 0.000000 -0.031296 Ang= -3.59 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 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=1161062. 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) = -64.4364132033 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.7149 2 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 5 -0.000019046 0.000097098 0.000000000 2 35 -0.001116836 0.001986669 0.000000000 3 35 0.002298552 -0.000086773 0.000000000 4 35 -0.001162670 -0.001996994 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298552 RMS 0.001148718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002310637 RMS 0.001504124 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= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.49D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14859 R2 0.01413 0.14869 R3 0.01416 0.01421 0.14875 A1 0.00011 0.00011 0.00011 0.25000 A2 0.00004 0.00004 0.00004 0.00000 0.25000 A3 -0.00015 -0.00015 -0.00015 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 0.17700 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-7.00418241D-08 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06134. Iteration 1 RMS(Cart)= 0.00696108 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64425 0.00228 0.01061 -0.00010 0.01051 3.65476 R2 3.64403 0.00230 0.01063 0.00002 0.01065 3.65468 R3 3.64384 0.00231 0.01064 0.00008 0.01072 3.65456 A1 2.09389 0.00007 -0.00003 0.00032 0.00029 2.09418 A2 2.09433 0.00002 0.00000 0.00008 0.00008 2.09441 A3 2.09497 -0.00010 0.00003 -0.00040 -0.00037 2.09459 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.010565 0.001800 NO RMS Displacement 0.006961 0.001200 NO Predicted change in Energy=-4.325474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000022 0.001233 0.000000 2 35 0 -0.941338 1.690712 0.000000 3 35 0 1.933731 -0.027892 0.000000 4 35 0 -0.992418 -1.658636 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.934016 0.000000 3 Br 1.933973 3.349570 0.000000 4 Br 1.933911 3.349737 3.349877 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000155 0.000000 2 35 0 -1.080908 -1.603607 0.000000 3 35 0 1.929282 -0.134464 0.000000 4 35 0 -0.848374 1.738049 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1415530 1.1413116 0.5707161 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9528841448 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 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= 5.26D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996407 0.000000 0.000000 0.084698 Ang= 9.72 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. 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) = -64.4364491654 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.7156 2 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 5 -0.000004740 0.000031182 0.000000000 2 35 0.000000254 -0.000013067 0.000000000 3 35 -0.000005778 -0.000022160 0.000000000 4 35 0.000010264 0.000004045 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031182 RMS 0.000012287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035303 RMS 0.000019572 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= -3.60D-05 DEPred=-4.33D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5228D-02 Trust test= 8.31D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16207 R2 0.02744 0.16183 R3 0.02759 0.02747 0.16213 A1 -0.00100 -0.00102 -0.00102 0.24992 A2 0.00003 0.00002 0.00002 -0.00002 0.25000 A3 0.00097 0.00099 0.00100 0.00010 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24988 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.21683 0.24995 Eigenvalues --- 0.25003 RFO step: Lambda=-1.00166983D-08 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00355. Iteration 1 RMS(Cart)= 0.00012464 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.00D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65476 -0.00001 -0.00004 -0.00002 -0.00006 3.65470 R2 3.65468 -0.00001 -0.00004 0.00002 -0.00002 3.65466 R3 3.65456 -0.00001 -0.00004 0.00000 -0.00004 3.65452 A1 2.09418 0.00003 0.00000 0.00014 0.00014 2.09432 A2 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A3 2.09459 -0.00004 0.00000 -0.00014 -0.00014 2.09445 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-5.432275D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9339 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9878 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0008 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0113 -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 -0.000022 0.001233 0.000000 2 35 0 -0.941338 1.690712 0.000000 3 35 0 1.933731 -0.027892 0.000000 4 35 0 -0.992418 -1.658636 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.934016 0.000000 3 Br 1.933973 3.349570 0.000000 4 Br 1.933911 3.349737 3.349877 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000155 0.000000 2 35 0 -1.080908 -1.603607 0.000000 3 35 0 1.929282 -0.134464 0.000000 4 35 0 -0.848374 1.738049 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1415530 1.1413116 0.5707161 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79056 -0.79053 -0.50782 Alpha occ. eigenvalues -- -0.42371 -0.42369 -0.37927 -0.32546 -0.32545 Alpha occ. eigenvalues -- -0.32052 -0.32050 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07167 0.07172 0.39368 Alpha virt. eigenvalues -- 0.40500 0.40501 0.44410 0.45355 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50984 0.50986 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52342 0.58323 1.16386 1.16387 1.33980 Alpha virt. eigenvalues -- 1.35894 1.35896 18.82985 19.13238 19.13265 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922219 0.360647 0.360641 0.360666 2 Br 0.360647 6.790238 -0.076135 -0.076103 3 Br 0.360641 -0.076135 6.790188 -0.076076 4 Br 0.360666 -0.076103 -0.076076 6.790076 Mulliken charges: 1 1 B -0.004172 2 Br 0.001352 3 Br 0.001382 4 Br 0.001438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004172 2 Br 0.001352 3 Br 0.001382 4 Br 0.001438 Electronic spatial extent (au): = 394.7570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0009 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6441 YY= -51.6436 ZZ= -50.4075 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4124 YY= -0.4118 ZZ= 0.8242 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9989 YYY= 0.8477 ZZZ= 0.0000 XYY= -3.9993 XXY= -0.8460 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2376 YYYY= -549.2514 ZZZZ= -69.5395 XXXY= 0.0157 XXXZ= 0.0000 YYYX= 0.0210 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0804 XXZZ= -107.0238 YYZZ= -107.0267 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0077 N-N= 5.195288414476D+01 E-N=-2.382190201124D+02 KE= 3.755899825731D+01 Symmetry A' KE= 3.368795862184D+01 Symmetry A" KE= 3.871039635471D+00 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\B1Br3\SCAN-USER-1\21-Jan-2014\0\\ # opt b3lyp/gen geom=connectivity pseudo=read gfinput\\BBr3 Optimisati on\\0,1\B,-0.0000217798,0.0012325085,0.\Br,-0.9413377549,1.6907118518, 0.\Br,1.9337314569,-0.027892012,0.\Br,-0.9924177322,-1.6586359083,0.\\ Version=ES64L-G09RevD.01\State=1-A'\HF=-64.4364492\RMSD=2.309e-09\RMSF =1.229e-05\Dipole=-0.0000637,-0.0003334,0.\Quadrupole=-0.3064454,-0.30 63523,0.6127976,0.0009054,0.,0.\PG=CS [SG(B1Br3)]\\@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 20.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 21 14:46:45 2014.