Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046698/Gau-32437.inp" -scrdir="/home/scan-user-1/run/10046698/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32438. 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 3-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1658919.cx1/rwf ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput pseudo=read ---------------------------------------------------------- 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; ------------- opt+freq BBr3 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.95975 -0.20124 0. Br 0.97025 -0.20124 0. Br -1.92475 1.47019 0. Br -1.92475 -1.87267 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.93 estimate D2E/DX2 ! ! R2 R(1,3) 1.93 estimate D2E/DX2 ! ! R3 R(1,4) 1.93 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 -0.959752 -0.201238 0.000000 2 35 0 0.970248 -0.201238 0.000000 3 35 0 -1.924752 1.470191 0.000000 4 35 0 -1.924752 -1.872667 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.930000 0.000000 3 Br 1.930000 3.342858 0.000000 4 Br 1.930000 3.342858 3.342858 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 35 0 0.000000 1.930000 0.000000 3 35 0 -1.671429 -0.965000 0.000000 4 35 0 1.671429 -0.965000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1461287 1.1461287 0.5730644 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 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 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 11 symmetry adapted basis functions of B1 symmetry. There are 7 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 52.0596556132 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 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= 6.03D-02 NBF= 17 3 11 7 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 11 7 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 (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161848. 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) = -64.4364350595 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.7151 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.89755 -0.83748 -0.79079 -0.79079 -0.50780 Alpha occ. eigenvalues -- -0.42406 -0.42406 -0.37980 -0.32547 -0.32547 Alpha occ. eigenvalues -- -0.32050 -0.32050 -0.29580 Alpha virt. eigenvalues -- -0.08401 -0.00790 0.07305 0.07305 0.39384 Alpha virt. eigenvalues -- 0.40513 0.40513 0.44366 0.45413 0.45413 Alpha virt. eigenvalues -- 0.46277 0.51000 0.51000 0.51785 0.52216 Alpha virt. eigenvalues -- 0.52216 0.58323 1.16345 1.16345 1.34148 Alpha virt. eigenvalues -- 1.36081 1.36081 18.83545 19.14418 19.14418 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.921670 0.361798 0.361798 0.361798 2 Br 0.361798 6.790073 -0.077113 -0.077113 3 Br 0.361798 -0.077113 6.790073 -0.077113 4 Br 0.361798 -0.077113 -0.077113 6.790073 Mulliken charges: 1 1 B -0.007065 2 Br 0.002355 3 Br 0.002355 4 Br 0.002355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.007065 2 Br 0.002355 3 Br 0.002355 4 Br 0.002355 Electronic spatial extent (au): = 393.5733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6325 YY= -51.6325 ZZ= -50.3838 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4162 YY= -0.4162 ZZ= 0.8325 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0480 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.0480 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.2997 YYYY= -547.2997 ZZZZ= -69.4850 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.4332 XXZZ= -106.6394 YYZZ= -106.6394 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205965561318D+01 E-N=-2.384396260028D+02 KE= 3.757041083080D+01 Symmetry A1 KE= 2.839304809094D+01 Symmetry A2 KE= 1.351308518529D+00 Symmetry B1 KE= 5.305379119328D+00 Symmetry B2 KE= 2.520675102011D+00 12 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 0.000000000 0.000000000 0.000000000 2 35 0.001608222 0.000000000 0.000000000 3 35 -0.000804111 0.001392762 0.000000000 4 35 -0.000804111 -0.001392762 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608222 RMS 0.000804111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608222 RMS 0.001052829 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 0.16860 R2 0.00000 0.16860 R3 0.00000 0.00000 0.16860 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 0.16860 0.16860 0.16860 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-4.60073122D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00624268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.41D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64717 0.00161 0.00000 0.00954 0.00954 3.65671 R2 3.64717 0.00161 0.00000 0.00954 0.00954 3.65671 R3 3.64717 0.00161 0.00000 0.00954 0.00954 3.65671 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001608 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.009536 0.001800 NO RMS Displacement 0.006243 0.001200 NO Predicted change in Energy=-2.300993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.959752 -0.201238 0.000000 2 35 0 0.975294 -0.201238 0.000000 3 35 0 -1.927275 1.474561 0.000000 4 35 0 -1.927275 -1.877038 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.935046 0.000000 3 Br 1.935046 3.351598 0.000000 4 Br 1.935046 3.351598 3.351598 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 35 0 0.000000 1.935046 0.000000 3 35 0 -1.675799 -0.967523 0.000000 4 35 0 1.675799 -0.967523 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1401588 1.1401588 0.5700794 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 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 11 symmetry adapted basis functions of B1 symmetry. There are 7 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 51.9238959978 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 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= 6.08D-02 NBF= 17 3 11 7 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 11 7 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (?B) (?B) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1161848. 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) = -64.4364515524 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.7157 12 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 0.000000000 0.000000000 0.000000000 2 35 -0.000446919 0.000000000 0.000000000 3 35 0.000223459 -0.000387043 0.000000000 4 35 0.000223459 0.000387043 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446919 RMS 0.000223459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446919 RMS 0.000292577 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.65D-05 DEPred=-2.30D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 5.0454D-01 4.9550D-02 Trust test= 7.17D-01 RLast= 1.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18424 R2 0.01564 0.18424 R3 0.01564 0.01564 0.18424 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= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16860 0.16860 0.21552 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.21953. Iteration 1 RMS(Cart)= 0.00137044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.45D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65671 -0.00045 -0.00209 0.00000 -0.00209 3.65461 R2 3.65671 -0.00045 -0.00209 0.00000 -0.00209 3.65461 R3 3.65671 -0.00045 -0.00209 0.00000 -0.00209 3.65461 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000293 0.000300 YES Maximum Displacement 0.002093 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-1.390039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.959752 -0.201238 0.000000 2 35 0 0.974186 -0.201238 0.000000 3 35 0 -1.926722 1.473601 0.000000 4 35 0 -1.926722 -1.876078 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933938 0.000000 3 Br 1.933938 3.349680 0.000000 4 Br 1.933938 3.349680 3.349680 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 35 0 0.000000 1.933938 0.000000 3 35 0 -1.674840 -0.966969 0.000000 4 35 0 1.674840 -0.966969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414654 1.1414654 0.5707327 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 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 11 symmetry adapted basis functions of B1 symmetry. There are 7 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 51.9536382868 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 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 11 7 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 11 7 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (?B) (?B) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1161848. 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) = -64.4364529570 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.7156 12 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 0.000000000 0.000000000 0.000000000 2 35 0.000000004 0.000000000 0.000000000 3 35 -0.000000002 0.000000003 0.000000000 4 35 -0.000000002 -0.000000003 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000004 RMS 0.000000002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000004 RMS 0.000000002 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-06 DEPred=-1.39D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-03 DXNew= 5.0454D-01 1.0878D-02 Trust test= 1.01D+00 RLast= 3.63D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18357 R2 0.01496 0.18357 R3 0.01496 0.01496 0.18357 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= 1 1 0 Eigenvalues --- 0.00230 0.16860 0.16860 0.21349 0.25000 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.94846463D-17. DidBck=F Rises=F RFO-DIIS coefs: 0.99999 0.00001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65461 0.00000 0.00000 0.00000 0.00000 3.65461 R2 3.65461 0.00000 0.00000 0.00000 0.00000 3.65461 R3 3.65461 0.00000 0.00000 0.00000 0.00000 3.65461 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-8.639257D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9339 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9339 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9339 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -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 -0.959752 -0.201238 0.000000 2 35 0 0.974186 -0.201238 0.000000 3 35 0 -1.926722 1.473601 0.000000 4 35 0 -1.926722 -1.876078 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933938 0.000000 3 Br 1.933938 3.349680 0.000000 4 Br 1.933938 3.349680 3.349680 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 35 0 0.000000 1.933938 0.000000 3 35 0 -1.674840 -0.966969 0.000000 4 35 0 1.674840 -0.966969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414654 1.1414654 0.5707327 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?B) (?B) (A2") (?B) (?B) (?C) (?C) (?A) Virtual (A2") (?A) (?B) (?B) (A2") (?B) (?B) (?A) (?B) (?B) (?A) (?C) (?C) (A2") (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (?B) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.89863 -0.83673 -0.79055 -0.79055 -0.50782 Alpha occ. eigenvalues -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00983 0.07170 0.07170 0.39368 Alpha virt. eigenvalues -- 0.40502 0.40502 0.44411 0.45357 0.45357 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50985 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52341 0.58323 1.16386 1.16386 1.33981 Alpha virt. eigenvalues -- 1.35896 1.35896 18.82989 19.13260 19.13260 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922189 0.360656 0.360656 0.360656 2 Br 0.360656 6.790180 -0.076111 -0.076111 3 Br 0.360656 -0.076111 6.790180 -0.076111 4 Br 0.360656 -0.076111 -0.076111 6.790180 Mulliken charges: 1 1 B -0.004158 2 Br 0.001386 3 Br 0.001386 4 Br 0.001386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004158 2 Br 0.001386 3 Br 0.001386 4 Br 0.001386 Electronic spatial extent (au): = 394.7488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6439 YY= -51.6439 ZZ= -50.4073 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4122 YY= -0.4122 ZZ= 0.8244 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0874 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.0874 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2314 YYYY= -549.2314 ZZZZ= -69.5390 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0771 XXZZ= -107.0225 YYZZ= -107.0225 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.195363828675D+01 E-N=-2.382205904122D+02 KE= 3.755909470450D+01 Symmetry A1 KE= 2.838741170871D+01 Symmetry A2 KE= 1.350850965854D+00 Symmetry B1 KE= 5.300634198383D+00 Symmetry B2 KE= 2.520197831550D+00 1\1\GINC-CX1-132-1-11\FOpt\RB3LYP\Gen\B1Br3\SCAN-USER-1\03-May-2018\0\ \# opt freq b3lyp/gen geom=connectivity gfinput pseudo=read\\opt+freq BBr3\\0,1\B,-0.9597523164,-0.2012383868,0.\Br,0.9741860752,-0.20123839 2,0.\Br,-1.9267215076,1.4736013922,0.\Br,-1.9267215167,-1.8760781607,0 .\\Version=ES64L-G09RevD.01\HF=-64.436453\RMSD=5.985e-09\RMSF=1.753e-0 9\Dipole=0.,0.,0.\Quadrupole=-0.3064758,-0.3064758,0.6129517,0.,0.,0.\ PG=D03H [O(B1),3C2(Br1)]\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 25.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 14:21:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------- opt+freq BBr3 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-0.9597523164,-0.2012383868,0. Br,0,0.9741860752,-0.201238392,0. Br,0,-1.9267215076,1.4736013922,0. Br,0,-1.9267215167,-1.8760781607,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9339 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9339 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9339 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.959752 -0.201238 0.000000 2 35 0 0.974186 -0.201238 0.000000 3 35 0 -1.926722 1.473601 0.000000 4 35 0 -1.926722 -1.876078 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933938 0.000000 3 Br 1.933938 3.349680 0.000000 4 Br 1.933938 3.349680 3.349680 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 35 0 0.000000 1.933938 0.000000 3 35 0 -1.674840 -0.966969 0.000000 4 35 0 1.674840 -0.966969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414654 1.1414654 0.5707327 Basis read from chk: "chk.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 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 11 symmetry adapted basis functions of B1 symmetry. There are 7 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 51.9536382868 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 12 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 11 7 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 11 7 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 (?A) (?A) (?B) (?B) (?A) (?B) (?B) (A2") (?B) (?B) (?C) (?C) (?A) Virtual (A2") (?A) (?B) (?B) (A2") (?B) (?B) (?A) (?B) (?B) (?A) (?C) (?C) (A2") (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1161848. 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) = -64.4364529570 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.7156 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 38 NOA= 13 NOB= 13 NVA= 25 NVB= 25 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1138013. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.61D-15 1.11D-08 XBig12= 6.98D+01 5.89D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.61D-15 1.11D-08 XBig12= 5.79D+00 6.67D-01. 9 vectors produced by pass 2 Test12= 3.61D-15 1.11D-08 XBig12= 6.36D-02 1.23D-01. 9 vectors produced by pass 3 Test12= 3.61D-15 1.11D-08 XBig12= 2.80D-04 6.74D-03. 9 vectors produced by pass 4 Test12= 3.61D-15 1.11D-08 XBig12= 5.53D-07 2.84D-04. 7 vectors produced by pass 5 Test12= 3.61D-15 1.11D-08 XBig12= 6.87D-10 1.29D-05. 3 vectors produced by pass 6 Test12= 3.61D-15 1.11D-08 XBig12= 1.05D-12 3.16D-07. InvSVY: IOpt=1 It= 1 EMax= 4.86D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 46.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?B) (?B) (A2") (?B) (?B) (?C) (?C) (?A) Virtual (A2") (?A) (?B) (?B) (A2") (?B) (?B) (?A) (?B) (?B) (?A) (?C) (?C) (A2") (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (?B) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.89863 -0.83673 -0.79055 -0.79055 -0.50782 Alpha occ. eigenvalues -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00983 0.07170 0.07170 0.39368 Alpha virt. eigenvalues -- 0.40502 0.40502 0.44411 0.45357 0.45357 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50985 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52341 0.58323 1.16386 1.16386 1.33981 Alpha virt. eigenvalues -- 1.35896 1.35896 18.82989 19.13260 19.13260 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922188 0.360656 0.360656 0.360656 2 Br 0.360656 6.790180 -0.076111 -0.076111 3 Br 0.360656 -0.076111 6.790180 -0.076111 4 Br 0.360656 -0.076111 -0.076111 6.790180 Mulliken charges: 1 1 B -0.004158 2 Br 0.001386 3 Br 0.001386 4 Br 0.001386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004158 2 Br 0.001386 3 Br 0.001386 4 Br 0.001386 APT charges: 1 1 B 1.291185 2 Br -0.430390 3 Br -0.430394 4 Br -0.430394 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291185 2 Br -0.430390 3 Br -0.430394 4 Br -0.430394 Electronic spatial extent (au): = 394.7488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6439 YY= -51.6439 ZZ= -50.4073 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4122 YY= -0.4122 ZZ= 0.8244 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0874 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.0874 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2314 YYYY= -549.2314 ZZZZ= -69.5390 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0771 XXZZ= -107.0225 YYZZ= -107.0225 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.195363828675D+01 E-N=-2.382205901547D+02 KE= 3.755909465554D+01 Symmetry A1 KE= 2.838741166594D+01 Symmetry A2 KE= 1.350850967996D+00 Symmetry B1 KE= 5.300634185569D+00 Symmetry B2 KE= 2.520197836030D+00 Exact polarizability: 62.765 0.000 62.763 0.000 0.000 14.646 Approx polarizability: 92.064 0.000 92.064 0.000 0.000 17.348 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0145 -0.0064 -0.0046 2.2825 2.2825 4.7693 Low frequencies --- 155.9653 155.9673 267.7173 Diagonal vibrational polarizability: 14.8680839 14.8677437 0.6892044 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 ?A ?A ?B Frequencies -- 155.9653 155.9673 267.7173 Red. masses -- 68.4414 68.4427 78.9183 Frc consts -- 0.9809 0.9809 3.3326 IR Inten -- 0.0844 0.0843 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 0.00 0.00 2 35 0.55 0.00 0.00 0.00 0.51 0.00 0.00 0.58 0.00 3 35 -0.25 -0.46 0.00 0.46 -0.28 0.00 -0.50 -0.29 0.00 4 35 -0.25 0.46 0.00 -0.46 -0.28 0.00 0.50 -0.29 0.00 4 5 6 A2" ?A ?A Frequencies -- 377.6272 762.8827 762.9201 Red. masses -- 11.4470 11.7069 11.7069 Frc consts -- 0.9618 4.0143 4.0147 IR Inten -- 3.6521 319.5232 319.5485 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.99 0.00 0.00 0.00 0.99 0.00 2 35 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.08 0.00 3 35 0.00 0.00 -0.05 -0.06 -0.03 0.00 -0.03 -0.03 0.00 4 35 0.00 0.00 -0.05 -0.06 0.03 0.00 0.03 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 247.76431 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1581.073961581.073963162.14793 X 0.70711 0.70711 0.00000 Y 0.70711 -0.70711 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05478 0.05478 0.02739 Rotational constants (GHZ): 1.14147 1.14147 0.57073 Zero-point vibrational energy 14852.1 (Joules/Mol) 3.54974 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.40 224.40 385.19 543.32 1097.62 (Kelvin) 1097.67 Zero-point correction= 0.005657 (Hartree/Particle) Thermal correction to Energy= 0.010729 Thermal correction to Enthalpy= 0.011673 Thermal correction to Gibbs Free Energy= -0.025219 Sum of electronic and zero-point Energies= -64.430796 Sum of electronic and thermal Energies= -64.425724 Sum of electronic and thermal Enthalpies= -64.424780 Sum of electronic and thermal Free Energies= -64.461672 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.733 14.432 77.645 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 26.887 Vibrational 4.955 8.470 8.335 Vibration 1 0.620 1.896 2.598 Vibration 2 0.620 1.896 2.598 Vibration 3 0.673 1.732 1.611 Vibration 4 0.748 1.518 1.049 Q Log10(Q) Ln(Q) Total Bot 0.397834D+12 11.599702 26.709301 Total V=0 0.159103D+15 14.201677 32.700570 Vib (Bot) 0.154721D-01 -1.810450 -4.168714 Vib (Bot) 1 0.129781D+01 0.113211 0.260679 Vib (Bot) 2 0.129779D+01 0.113206 0.260666 Vib (Bot) 3 0.722724D+00 -0.141028 -0.324728 Vib (Bot) 4 0.479587D+00 -0.319133 -0.734831 Vib (V=0) 0.618765D+01 0.791525 1.822555 Vib (V=0) 1 0.189080D+01 0.276645 0.636998 Vib (V=0) 2 0.189078D+01 0.276641 0.636989 Vib (V=0) 3 0.137882D+01 0.139508 0.321230 Vib (V=0) 4 0.119282D+01 0.076576 0.176323 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.167741D+06 5.224638 12.030175 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 35 0.000000001 0.000000000 0.000000000 3 35 -0.000000001 0.000000001 0.000000000 4 35 -0.000000001 -0.000000001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000001 RMS 0.000000001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000001 RMS 0.000000001 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17232 R2 0.02087 0.17232 R3 0.02087 0.02087 0.17232 A1 0.01427 0.01428 -0.02855 0.11804 A2 0.01427 -0.02855 0.01428 -0.05902 0.11804 A3 -0.02854 0.01427 0.01427 -0.05902 -0.05902 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.11804 D1 0.00000 0.06319 ITU= 0 Eigenvalues --- 0.06319 0.11955 0.11957 0.20895 0.20895 Eigenvalues --- 0.21405 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.05D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65461 0.00000 0.00000 0.00000 0.00000 3.65461 R2 3.65461 0.00000 0.00000 0.00000 0.00000 3.65461 R3 3.65461 0.00000 0.00000 0.00000 0.00000 3.65461 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.094245D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9339 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9339 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9339 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-11\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\03-May-2018\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\o pt+freq BBr3\\0,1\B,-0.9597523164,-0.2012383868,0.\Br,0.9741860752,-0. 201238392,0.\Br,-1.9267215076,1.4736013922,0.\Br,-1.9267215167,-1.8760 781607,0.\\Version=ES64L-G09RevD.01\HF=-64.436453\RMSD=1.116e-09\RMSF= 6.248e-10\ZeroPoint=0.0056569\Thermal=0.010729\Dipole=0.,0.,0.\DipoleD eriv=1.8375551,0.,0.,0.,1.8374793,0.,0.,0.,0.1985204,-1.0386141,0.,0., 0.,-0.1863821,0.,0.,0.,-0.0661744,-0.3994553,0.3690246,0.,0.3690304,-0 .8255524,0.,0.,0.,-0.0661737,-0.3994553,-0.3690246,0.,-0.3690304,-0.82 55524,0.,0.,0.,-0.0661737\Polar=62.7633661,0.,62.7654127,0.,0.,14.6458 364\PG=D03H [O(B1),3C2(Br1)]\NImag=0\\0.22595816,0.,0.22593414,0.,0.,0 .05677257,-0.13115628,0.,0.,0.17231593,0.,-0.01947512,0.,0.,0.02653679 ,0.,0.,-0.01892390,0.,0.,0.00631834,-0.04739818,0.04835753,0.,-0.02058 113,0.01731958,0.,0.06298158,0.04836040,-0.10323275,0.,0.01221468,-0.0 0352953,0.,-0.06312422,0.13587115,0.,0.,-0.01892412,0.,0.,0.00630278,0 .,0.,0.00631834,-0.04739818,-0.04835753,0.,-0.02058113,-0.01731958,0., 0.00499628,0.00255245,0.,0.06298158,-0.04836040,-0.10323275,0.,-0.0122 1468,-0.00352953,0.,-0.00255245,-0.02910694,0.,0.06312422,0.13587115,0 .,0.,-0.01892412,0.,0.,0.00630278,0.,0.,0.00630278,0.,0.,0.00631834\\0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 20.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 14:21:22 2018.