Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254237/Gau-19830.inp" -scrdir="/scratch/webmo-13362/254237/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19831. 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: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=1,6=6,7=1,11=2,16=1,25=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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; ---- F5Br ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 0. 0. F 1.40564 1.23112 -0.00169 F -1.23112 1.40565 0.00062 F 0.00123 -0.00384 1.69469 F -1.40565 -1.2311 -0.00523 F 1.23111 -1.40563 -0.00754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8686 estimate D2E/DX2 ! ! R2 R(1,3) 1.8686 estimate D2E/DX2 ! ! R3 R(1,4) 1.6947 estimate D2E/DX2 ! ! R4 R(1,5) 1.8686 estimate D2E/DX2 ! ! R5 R(1,6) 1.8686 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.9998 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.1061 estimate D2E/DX2 ! ! A3 A(2,1,6) 89.9998 estimate D2E/DX2 ! ! A4 A(3,1,4) 90.1061 estimate D2E/DX2 ! ! A5 A(3,1,5) 89.9998 estimate D2E/DX2 ! ! A6 A(4,1,5) 90.1061 estimate D2E/DX2 ! ! A7 A(4,1,6) 90.1061 estimate D2E/DX2 ! ! A8 A(5,1,6) 89.9998 estimate D2E/DX2 ! ! A9 L(2,1,5,3,-1) 179.9996 estimate D2E/DX2 ! ! A10 L(3,1,6,2,-1) 179.9996 estimate D2E/DX2 ! ! A11 L(2,1,5,3,-2) 179.7878 estimate D2E/DX2 ! ! A12 L(3,1,6,2,-2) 180.2122 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 90.1061 estimate D2E/DX2 ! ! D3 D(3,1,5,4) -90.1061 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 90.1061 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 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 0.000000 0.000000 2 9 0 1.405642 1.231120 -0.001690 3 9 0 -1.231116 1.405647 0.000621 4 9 0 0.001231 -0.003842 1.694689 5 9 0 -1.405647 -1.231105 -0.005230 6 9 0 1.231111 -1.405631 -0.007540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 F 1.868553 0.000000 3 F 1.868553 2.642528 0.000000 4 F 1.694694 2.524916 2.524916 0.000000 5 F 1.868553 3.737099 2.642528 2.524916 0.000000 6 F 1.868553 2.642528 3.737099 2.524916 2.642528 6 6 F 0.000000 Stoichiometry BrF5 Framework group C4V[C4(FBr),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.189096 2 9 0 0.000000 1.868550 0.192556 3 9 0 1.868550 0.000000 0.192556 4 9 0 0.000000 0.000000 -1.505597 5 9 0 0.000000 -1.868550 0.192556 6 9 0 -1.868550 0.000000 0.192556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7865237 2.7865237 1.9047186 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 223 primitive gaussians, 105 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 610.9208043483 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 105 RedAO= T EigKep= 1.41D-03 NBF= 46 11 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 24 24 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (B1) (E) (E) (A1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (E) (E) (A2) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (B1) (B1) (E) (E) (A2) (A1) (A2) (B2) (E) (E) (B2) (A1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=19541133. 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) = -3070.60204843 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (E) (E) (A2) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (B1) (E) (E) (B2) (B1) (E) (E) (A1) (A2) (A2) (A1) (B2) (E) (E) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.25797 -62.20133 -56.72098 -56.72098 -56.72010 Alpha occ. eigenvalues -- -24.82278 -24.72114 -24.72114 -24.72114 -24.72113 Alpha occ. eigenvalues -- -8.90114 -6.84535 -6.84535 -6.84220 -2.96225 Alpha occ. eigenvalues -- -2.96178 -2.95975 -2.95962 -2.95962 -1.33448 Alpha occ. eigenvalues -- -1.21148 -1.18584 -1.18584 -1.16507 -0.90358 Alpha occ. eigenvalues -- -0.63564 -0.61502 -0.61502 -0.51308 -0.51308 Alpha occ. eigenvalues -- -0.45790 -0.45219 -0.44743 -0.42375 -0.42375 Alpha occ. eigenvalues -- -0.41937 -0.41937 -0.41892 -0.39996 -0.35944 Alpha virt. eigenvalues -- -0.16553 -0.10861 -0.10861 0.26764 0.34340 Alpha virt. eigenvalues -- 0.34340 0.35809 0.39823 0.45081 0.45081 Alpha virt. eigenvalues -- 0.62316 0.67509 1.04989 1.06023 1.10007 Alpha virt. eigenvalues -- 1.10007 1.11036 1.12802 1.12802 1.15368 Alpha virt. eigenvalues -- 1.16079 1.24705 1.24705 1.31134 1.32384 Alpha virt. eigenvalues -- 1.35000 1.35000 1.42208 1.46544 1.50659 Alpha virt. eigenvalues -- 1.67603 1.67603 1.73582 1.73595 1.74517 Alpha virt. eigenvalues -- 1.74517 1.80760 1.81438 1.81876 1.81876 Alpha virt. eigenvalues -- 1.81994 1.82148 1.82635 1.83880 1.84370 Alpha virt. eigenvalues -- 1.84445 1.84445 1.96190 1.96190 2.03049 Alpha virt. eigenvalues -- 2.03049 2.15772 2.21523 2.37924 2.37924 Alpha virt. eigenvalues -- 2.55969 2.79572 2.89337 3.76990 3.82586 Alpha virt. eigenvalues -- 4.17961 4.17961 5.20819 8.52545 75.33216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 32.724847 0.142078 0.142078 0.122539 0.142078 0.142078 2 F 0.142078 9.213087 -0.004251 -0.009802 0.000116 -0.004251 3 F 0.142078 -0.004251 9.213087 -0.009802 -0.004251 0.000116 4 F 0.122539 -0.009802 -0.009802 9.153061 -0.009802 -0.009802 5 F 0.142078 0.000116 -0.004251 -0.009802 9.213087 -0.004251 6 F 0.142078 -0.004251 0.000116 -0.009802 -0.004251 9.213087 Mulliken charges: 1 1 Br 1.584304 2 F -0.336978 3 F -0.336978 4 F -0.236394 5 F -0.336978 6 F -0.336978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.584304 2 F -0.336978 3 F -0.336978 4 F -0.236394 5 F -0.336978 6 F -0.336978 Electronic spatial extent (au): = 629.0354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3519 Tot= 0.3519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4327 YY= -46.4327 ZZ= -39.0640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4562 YY= -2.4562 ZZ= 4.9125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3322 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8703 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8703 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.8488 YYYY= -242.8488 ZZZZ= -92.1465 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.8822 XXZZ= -53.9307 YYZZ= -53.9307 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.109208043483D+02 E-N=-8.537165542080D+03 KE= 3.051079456444D+03 Symmetry A1 KE= 2.122237000108D+03 Symmetry A2 KE= 5.549254668304D+01 Symmetry B1 KE= 4.366749548265D+02 Symmetry B2 KE= 4.366749548265D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041663 0.000130046 -0.057368514 2 9 -0.016094724 -0.014123536 0.009354891 3 9 0.014109098 -0.016122724 0.009328424 4 9 0.000014429 -0.000045037 0.019867852 5 9 0.016108341 0.014081032 0.009395440 6 9 -0.014095481 0.016080220 0.009421907 ------------------------------------------------------------------- Cartesian Forces: Max 0.057368514 RMS 0.018058566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021421391 RMS 0.012771890 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.06423 0.07076 0.10200 0.12609 0.12621 Eigenvalues --- 0.18154 0.19878 0.19878 0.19878 0.19878 Eigenvalues --- 0.21778 0.33489 RFO step: Lambda=-2.22221835D-02 EMin= 6.42251846D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.06903448 RMS(Int)= 0.00620054 Iteration 2 RMS(Cart)= 0.00532534 RMS(Int)= 0.00350548 Iteration 3 RMS(Cart)= 0.00001924 RMS(Int)= 0.00350543 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00350543 ClnCor: largest displacement from symmetrization is 1.46D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53105 -0.02142 0.00000 -0.07403 -0.07118 3.45987 R2 3.53105 -0.02142 0.00000 -0.07403 -0.07118 3.45987 R3 3.20251 0.01987 0.00000 0.04249 0.04248 3.24498 R4 3.53105 -0.02142 0.00000 -0.07403 -0.07118 3.45987 R5 3.53105 -0.02142 0.00000 -0.07403 -0.07118 3.45987 A1 1.57079 0.00002 0.00000 0.00025 -0.00499 1.56580 A2 1.57265 -0.00824 0.00000 -0.07280 -0.07259 1.50005 A3 1.57079 0.00004 0.00000 0.00028 -0.00499 1.56580 A4 1.57265 -0.00659 0.00000 -0.07234 -0.07259 1.50005 A5 1.57079 0.00003 0.00000 0.00028 -0.00499 1.56580 A6 1.57265 -0.00824 0.00000 -0.07280 -0.07259 1.50005 A7 1.57265 -0.01319 0.00000 -0.07886 -0.07259 1.50005 A8 1.57079 0.00005 0.00000 0.00030 -0.00499 1.56580 A9 3.14159 0.00005 0.00000 0.00052 -0.00999 3.13160 A10 3.14159 0.00005 0.00000 0.00052 -0.00999 3.13160 A11 3.13789 0.01648 0.00000 0.14561 0.14483 3.28272 A12 3.14530 -0.01978 0.00000 -0.15120 -0.14483 3.00046 D1 1.57080 -0.00001 0.00000 -0.00002 0.00000 1.57080 D2 1.57265 -0.00824 0.00000 -0.07280 -0.07242 1.50023 D3 -1.57265 0.00659 0.00000 0.07234 0.07242 -1.50023 D4 1.57265 -0.00824 0.00000 -0.07280 -0.07242 1.50023 Item Value Threshold Converged? Maximum Force 0.021421 0.000450 NO RMS Force 0.012772 0.000300 NO Maximum Displacement 0.177128 0.001800 NO RMS Displacement 0.067921 0.001200 NO Predicted change in Energy=-1.146621D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000068 0.000212 -0.093732 2 9 0 1.373892 1.203199 0.037410 3 9 0 -1.203254 1.373780 0.039668 4 9 0 0.001179 -0.003680 1.623435 5 9 0 -1.373840 -1.203360 0.033950 6 9 0 1.203306 -1.373942 0.031692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 F 1.830885 0.000000 3 F 1.830885 2.582786 0.000000 4 F 1.717172 2.419994 2.419994 0.000000 5 F 1.830885 3.652611 2.582786 2.419994 0.000000 6 F 1.830885 2.582786 3.652611 2.419994 2.582786 6 6 F 0.000000 Stoichiometry BrF5 Framework group C4V[C4(FBr),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.251417 2 9 0 0.000000 1.826306 0.122005 3 9 0 1.826306 0.000000 0.122005 4 9 0 0.000000 0.000000 -1.465754 5 9 0 0.000000 -1.826306 0.122005 6 9 0 -1.826306 0.000000 0.122005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9101375 2.9101375 1.9938534 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 223 primitive gaussians, 105 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 621.9500896886 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 105 RedAO= T EigKep= 1.40D-03 NBF= 46 11 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 24 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/254237/Gau-19831.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) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B1) (A2) (B1) (B1) (A2) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=19541133. 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) = -3070.61336026 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0064 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012254 0.000038250 -0.016873739 2 9 -0.008190056 -0.007175666 0.000860784 3 9 0.007174327 -0.008192633 0.000847320 4 9 0.000009724 -0.000030352 0.013389351 5 9 0.008191322 0.007171716 0.000881410 6 9 -0.007173062 0.008188684 0.000894874 ------------------------------------------------------------------- Cartesian Forces: Max 0.016873739 RMS 0.007231232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013389389 RMS 0.005694580 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.13D-02 DEPred=-1.15D-02 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5406D-01 Trust test= 9.87D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06678 0.09437 0.10545 0.12356 0.12799 Eigenvalues --- 0.15491 0.18482 0.19878 0.19878 0.19878 Eigenvalues --- 0.21735 0.32380 RFO step: Lambda=-1.92500812D-03 EMin= 6.67813636D-02 Quartic linear search produced a step of 0.35559. Iteration 1 RMS(Cart)= 0.03076429 RMS(Int)= 0.00124834 Iteration 2 RMS(Cart)= 0.00015842 RMS(Int)= 0.00123816 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00123816 ClnCor: largest displacement from symmetrization is 6.80D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45987 -0.01080 -0.02531 -0.04078 -0.06605 3.39382 R2 3.45987 -0.01080 -0.02531 -0.04078 -0.06605 3.39382 R3 3.24498 0.01339 0.01510 0.03754 0.05265 3.29763 R4 3.45987 -0.01080 -0.02531 -0.04078 -0.06605 3.39382 R5 3.45987 -0.01080 -0.02531 -0.04078 -0.06605 3.39382 A1 1.56580 -0.00010 -0.00178 0.00144 -0.00106 1.56474 A2 1.50005 -0.00141 -0.02581 0.01853 -0.00718 1.49287 A3 1.56580 -0.00023 -0.00178 0.00199 -0.00106 1.56474 A4 1.50005 -0.00113 -0.02581 0.01859 -0.00718 1.49287 A5 1.56580 -0.00020 -0.00178 0.00250 -0.00106 1.56474 A6 1.50005 -0.00142 -0.02581 0.01854 -0.00718 1.49287 A7 1.50005 -0.00226 -0.02581 0.01529 -0.00718 1.49287 A8 1.56580 -0.00033 -0.00178 0.00407 -0.00106 1.56474 A9 3.13160 -0.00031 -0.00355 0.00394 -0.00213 3.12947 A10 3.13160 -0.00034 -0.00355 0.00343 -0.00213 3.12947 A11 3.28272 0.00281 0.05150 -0.03689 0.01425 3.29697 A12 3.00046 -0.00337 -0.05150 0.03372 -0.01425 2.98621 D1 1.57080 0.00008 0.00000 -0.00119 0.00000 1.57080 D2 1.50023 -0.00140 -0.02575 0.01844 -0.00712 1.49311 D3 -1.50023 0.00112 0.02575 -0.01846 0.00712 -1.49311 D4 1.50023 -0.00140 -0.02575 0.01830 -0.00712 1.49311 Item Value Threshold Converged? Maximum Force 0.013389 0.000450 NO RMS Force 0.005695 0.000300 NO Maximum Displacement 0.050933 0.001800 NO RMS Displacement 0.030701 0.001200 NO Predicted change in Energy=-2.064175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000077 0.000241 -0.106243 2 9 0 1.346942 1.179602 0.035259 3 9 0 -1.179654 1.346837 0.037473 4 9 0 0.001190 -0.003715 1.638784 5 9 0 -1.346894 -1.179754 0.031867 6 9 0 1.179703 -1.346989 0.029653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 F 1.795933 0.000000 3 F 1.795933 2.532126 0.000000 4 F 1.745031 2.404700 2.404700 0.000000 5 F 1.795933 3.580967 2.532126 2.404700 0.000000 6 F 1.795933 2.532126 3.580967 2.404700 2.532126 6 6 F 0.000000 Stoichiometry BrF5 Framework group C4V[C4(FBr),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.259229 2 9 0 0.000000 1.790483 0.119423 3 9 0 1.790483 0.000000 0.119423 4 9 0 0.000000 0.000000 -1.485803 5 9 0 0.000000 -1.790483 0.119423 6 9 0 -1.790483 0.000000 0.119423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9705518 2.9705518 2.0744333 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 223 primitive gaussians, 105 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 629.7360383707 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 105 RedAO= T EigKep= 1.39D-03 NBF= 46 11 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 24 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/254237/Gau-19831.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) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B1) (A2) (B1) (B1) (A2) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=19541133. 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) = -3070.61474240 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0063 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007679 0.000023968 -0.010573381 2 9 0.003613202 0.003157774 0.002344820 3 9 -0.003161381 0.003606184 0.002350757 4 9 0.000000880 -0.000002748 0.001212289 5 9 -0.003609803 -0.003168385 0.002335726 6 9 0.003164780 -0.003616794 0.002329789 ------------------------------------------------------------------- Cartesian Forces: Max 0.010573381 RMS 0.003554078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004968450 RMS 0.002660493 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-03 DEPred=-2.06D-03 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3474D-01 Trust test= 6.70D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06644 0.08302 0.10251 0.12325 0.12809 Eigenvalues --- 0.18227 0.19878 0.19878 0.19878 0.21713 Eigenvalues --- 0.24699 0.31511 RFO step: Lambda=-6.11683696D-04 EMin= 6.64381160D-02 Quartic linear search produced a step of -0.21073. Iteration 1 RMS(Cart)= 0.01598347 RMS(Int)= 0.00035922 Iteration 2 RMS(Cart)= 0.00032093 RMS(Int)= 0.00021349 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021349 ClnCor: largest displacement from symmetrization is 4.33D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39382 0.00497 0.01392 0.00242 0.01619 3.41001 R2 3.39382 0.00497 0.01392 0.00242 0.01619 3.41001 R3 3.29763 0.00121 -0.01109 0.01889 0.00779 3.30542 R4 3.39382 0.00497 0.01392 0.00242 0.01619 3.41001 R5 3.39382 0.00497 0.01392 0.00242 0.01619 3.41001 A1 1.56474 -0.00013 0.00022 -0.00350 -0.00322 1.56152 A2 1.49287 -0.00165 0.00151 -0.02008 -0.01855 1.47432 A3 1.56474 -0.00030 0.00022 -0.00328 -0.00322 1.56152 A4 1.49287 -0.00132 0.00151 -0.02008 -0.01855 1.47432 A5 1.56474 -0.00026 0.00022 -0.00310 -0.00322 1.56152 A6 1.49287 -0.00166 0.00151 -0.02008 -0.01855 1.47432 A7 1.49287 -0.00264 0.00151 -0.02018 -0.01855 1.47432 A8 1.56474 -0.00043 0.00022 -0.00260 -0.00322 1.56152 A9 3.12947 -0.00040 0.00045 -0.00660 -0.00644 3.12303 A10 3.12947 -0.00044 0.00045 -0.00678 -0.00644 3.12303 A11 3.29697 0.00329 -0.00300 0.03977 0.03668 3.33365 A12 2.98621 -0.00395 0.00300 -0.03986 -0.03668 2.94953 D1 1.57080 0.00010 0.00000 -0.00039 0.00000 1.57080 D2 1.49311 -0.00163 0.00150 -0.01989 -0.01834 1.47477 D3 -1.49311 0.00131 -0.00150 0.01990 0.01834 -1.47477 D4 1.49311 -0.00163 0.00150 -0.01994 -0.01834 1.47477 Item Value Threshold Converged? Maximum Force 0.004968 0.000450 NO RMS Force 0.002660 0.000300 NO Maximum Displacement 0.044232 0.001800 NO RMS Displacement 0.015951 0.001200 NO Predicted change in Energy=-4.180397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000094 0.000294 -0.129649 2 9 0 1.351181 1.183283 0.045872 3 9 0 -1.183351 1.351043 0.048093 4 9 0 0.001176 -0.003671 1.619501 5 9 0 -1.351116 -1.183483 0.042470 6 9 0 1.183416 -1.351244 0.040249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 F 1.804498 0.000000 3 F 1.804498 2.540079 0.000000 4 F 1.749155 2.389075 2.389075 0.000000 5 F 1.804498 3.592214 2.540079 2.389075 0.000000 6 F 1.804498 2.540079 3.592214 2.389075 2.540079 6 6 F 0.000000 Stoichiometry BrF5 Framework group C4V[C4(FBr),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.274999 2 9 0 0.000000 1.796107 0.101179 3 9 0 1.796107 0.000000 0.101179 4 9 0 0.000000 0.000000 -1.474156 5 9 0 0.000000 -1.796107 0.101179 6 9 0 -1.796107 0.000000 0.101179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9623809 2.9623809 2.0614636 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 223 primitive gaussians, 105 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 627.9279848953 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 105 RedAO= T EigKep= 1.38D-03 NBF= 46 11 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 24 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/254237/Gau-19831.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) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (B1) (A2) (B1) (B1) (A2) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=19541133. 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) = -3070.61497468 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0063 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000003043 -0.000009498 0.004190094 2 9 -0.000074168 -0.000060869 -0.001409221 3 9 0.000063039 -0.000069950 -0.001409341 4 9 0.000001050 -0.000003279 0.001446421 5 9 0.000072121 0.000067257 -0.001409037 6 9 -0.000065086 0.000076339 -0.001408916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004190094 RMS 0.001238942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002803393 RMS 0.001133239 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.32D-04 DEPred=-4.18D-04 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 8.4853D-01 2.3830D-01 Trust test= 5.56D-01 RLast= 7.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06675 0.09989 0.12239 0.12645 0.12979 Eigenvalues --- 0.18774 0.19878 0.19878 0.19878 0.21672 Eigenvalues --- 0.26399 0.29764 RFO step: Lambda=-4.82926697D-05 EMin= 6.67461971D-02 Quartic linear search produced a step of -0.30375. Iteration 1 RMS(Cart)= 0.00724157 RMS(Int)= 0.00006185 Iteration 2 RMS(Cart)= 0.00006095 RMS(Int)= 0.00002335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002335 ClnCor: largest displacement from symmetrization is 2.39D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41001 -0.00023 -0.00492 0.00574 0.00091 3.41091 R2 3.41001 -0.00023 -0.00492 0.00574 0.00091 3.41091 R3 3.30542 0.00145 -0.00237 0.00278 0.00042 3.30584 R4 3.41001 -0.00023 -0.00492 0.00574 0.00091 3.41091 R5 3.41001 -0.00023 -0.00492 0.00574 0.00091 3.41091 A1 1.56152 0.00012 0.00098 0.00063 0.00151 1.56303 A2 1.47432 0.00118 0.00563 0.00261 0.00824 1.48256 A3 1.56152 0.00027 0.00098 0.00055 0.00151 1.56303 A4 1.47432 0.00094 0.00563 0.00261 0.00824 1.48256 A5 1.56152 0.00023 0.00098 0.00049 0.00151 1.56303 A6 1.47432 0.00119 0.00563 0.00261 0.00824 1.48256 A7 1.47432 0.00188 0.00563 0.00259 0.00824 1.48256 A8 1.56152 0.00038 0.00098 0.00033 0.00151 1.56303 A9 3.12303 0.00035 0.00196 0.00112 0.00303 3.12606 A10 3.12303 0.00038 0.00196 0.00117 0.00303 3.12606 A11 3.33365 -0.00234 -0.01114 -0.00514 -0.01627 3.31738 A12 2.94953 0.00280 0.01114 0.00511 0.01627 2.96580 D1 1.57080 -0.00009 0.00000 0.00013 0.00000 1.57080 D2 1.47477 0.00116 0.00557 0.00257 0.00814 1.48290 D3 -1.47477 -0.00093 -0.00557 -0.00257 -0.00814 -1.48290 D4 1.47477 0.00116 0.00557 0.00259 0.00814 1.48290 Item Value Threshold Converged? Maximum Force 0.002803 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.018946 0.001800 NO RMS Displacement 0.007244 0.001200 NO Predicted change in Energy=-7.771110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000087 0.000272 -0.119843 2 9 0 1.352568 1.184513 0.040917 3 9 0 -1.184573 1.352446 0.043141 4 9 0 0.001183 -0.003694 1.629527 5 9 0 -1.352511 -1.184690 0.037511 6 9 0 1.184630 -1.352624 0.035288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 F 1.804978 0.000000 3 F 1.804978 2.542694 0.000000 4 F 1.749375 2.400366 2.400366 0.000000 5 F 1.804978 3.595913 2.542694 2.400366 0.000000 6 F 1.804978 2.542694 3.595913 2.400366 2.542694 6 6 F 0.000000 Stoichiometry BrF5 Framework group C4V[C4(FBr),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.268381 2 9 0 0.000000 1.797956 0.109323 3 9 0 1.797956 0.000000 0.109323 4 9 0 0.000000 0.000000 -1.480994 5 9 0 0.000000 -1.797956 0.109323 6 9 0 -1.797956 0.000000 0.109323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9540094 2.9540094 2.0572250 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 223 primitive gaussians, 105 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 627.3861910335 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 105 RedAO= T EigKep= 1.39D-03 NBF= 46 11 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 24 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/254237/Gau-19831.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) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (B1) (A2) (B1) (B1) (A2) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=19541133. 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) = -3070.61505033 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0063 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000109 0.000000340 -0.000150140 2 9 -0.000095618 -0.000083811 0.000022180 3 9 0.000083776 -0.000095685 0.000022023 4 9 0.000000044 -0.000000138 0.000060936 5 9 0.000095651 0.000083710 0.000022421 6 9 -0.000083744 0.000095584 0.000022579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150140 RMS 0.000071838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124669 RMS 0.000061757 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.56D-05 DEPred=-7.77D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 8.4853D-01 9.6303D-02 Trust test= 9.73D-01 RLast= 3.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06684 0.10056 0.12278 0.12778 0.13192 Eigenvalues --- 0.18991 0.19878 0.19878 0.19878 0.21686 Eigenvalues --- 0.26131 0.28499 RFO step: Lambda=-2.98676906D-07 EMin= 6.68418402D-02 Quartic linear search produced a step of -0.02646. Iteration 1 RMS(Cart)= 0.00031642 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000110 ClnCor: largest displacement from symmetrization is 4.34D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41091 -0.00012 -0.00002 -0.00051 -0.00053 3.41038 R2 3.41091 -0.00012 -0.00002 -0.00051 -0.00053 3.41038 R3 3.30584 0.00006 -0.00001 0.00041 0.00040 3.30624 R4 3.41091 -0.00012 -0.00002 -0.00051 -0.00053 3.41038 R5 3.41091 -0.00012 -0.00002 -0.00051 -0.00053 3.41038 A1 1.56303 0.00000 -0.00004 -0.00001 -0.00005 1.56299 A2 1.48256 -0.00003 -0.00022 -0.00004 -0.00026 1.48230 A3 1.56303 -0.00001 -0.00004 -0.00001 -0.00005 1.56299 A4 1.48256 -0.00002 -0.00022 -0.00004 -0.00026 1.48230 A5 1.56303 -0.00001 -0.00004 -0.00001 -0.00005 1.56299 A6 1.48256 -0.00003 -0.00022 -0.00004 -0.00026 1.48230 A7 1.48256 -0.00005 -0.00022 -0.00004 -0.00026 1.48230 A8 1.56303 -0.00001 -0.00004 -0.00001 -0.00005 1.56299 A9 3.12606 -0.00001 -0.00008 -0.00001 -0.00009 3.12597 A10 3.12606 -0.00001 -0.00008 -0.00001 -0.00009 3.12597 A11 3.31738 0.00006 0.00043 0.00008 0.00051 3.31789 A12 2.96580 -0.00007 -0.00043 -0.00008 -0.00051 2.96529 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 1.48290 -0.00003 -0.00022 -0.00004 -0.00026 1.48265 D3 -1.48290 0.00002 0.00022 0.00004 0.00026 -1.48265 D4 1.48290 -0.00003 -0.00022 -0.00004 -0.00026 1.48265 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.034690D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.805 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.805 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7494 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.805 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.805 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 89.5551 -DE/DX = 0.0 ! ! A2 A(2,1,4) 84.9444 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.5551 -DE/DX = 0.0 ! ! A4 A(3,1,4) 84.9444 -DE/DX = 0.0 ! ! A5 A(3,1,5) 89.5551 -DE/DX = 0.0 ! ! A6 A(4,1,5) 84.9444 -DE/DX = 0.0 ! ! A7 A(4,1,6) 84.9444 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.5551 -DE/DX = 0.0 ! ! A9 L(2,1,5,3,-1) 179.1101 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 179.1101 -DE/DX = 0.0 ! ! A11 L(2,1,5,3,-2) 190.072 -DE/DX = 0.0001 ! ! A12 L(3,1,6,2,-2) 169.928 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 84.964 -DE/DX = 0.0 ! ! D3 D(3,1,5,4) -84.964 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 84.964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000087 0.000272 -0.119843 2 9 0 1.352568 1.184513 0.040917 3 9 0 -1.184573 1.352446 0.043141 4 9 0 0.001183 -0.003694 1.629527 5 9 0 -1.352511 -1.184690 0.037511 6 9 0 1.184630 -1.352624 0.035288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 F 1.804978 0.000000 3 F 1.804978 2.542694 0.000000 4 F 1.749375 2.400366 2.400366 0.000000 5 F 1.804978 3.595913 2.542694 2.400366 0.000000 6 F 1.804978 2.542694 3.595913 2.400366 2.542694 6 6 F 0.000000 Stoichiometry BrF5 Framework group C4V[C4(FBr),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.268381 2 9 0 0.000000 1.797956 0.109323 3 9 0 1.797956 0.000000 0.109323 4 9 0 0.000000 0.000000 -1.480994 5 9 0 0.000000 -1.797956 0.109323 6 9 0 -1.797956 0.000000 0.109323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9540094 2.9540094 2.0572250 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (B1) (A1) (B1) (E) (E) (A2) (B2) (A2) (E) (E) (B2) (A1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.25377 -62.19605 -56.71660 -56.71660 -56.71436 Alpha occ. eigenvalues -- -24.77527 -24.72772 -24.72772 -24.72772 -24.72772 Alpha occ. eigenvalues -- -8.89627 -6.84197 -6.84197 -6.83481 -2.95992 Alpha occ. eigenvalues -- -2.95908 -2.95370 -2.95370 -2.95287 -1.30625 Alpha occ. eigenvalues -- -1.21185 -1.20557 -1.20557 -1.17821 -0.89067 Alpha occ. eigenvalues -- -0.61805 -0.61805 -0.61270 -0.49055 -0.49055 Alpha occ. eigenvalues -- -0.47637 -0.46501 -0.44666 -0.42957 -0.42957 Alpha occ. eigenvalues -- -0.42827 -0.42180 -0.42180 -0.40580 -0.36851 Alpha virt. eigenvalues -- -0.14841 -0.07638 -0.07638 0.26942 0.33989 Alpha virt. eigenvalues -- 0.33989 0.38008 0.42696 0.46512 0.46512 Alpha virt. eigenvalues -- 0.61942 0.72512 1.06412 1.08046 1.10043 Alpha virt. eigenvalues -- 1.10043 1.12078 1.12078 1.12537 1.13139 Alpha virt. eigenvalues -- 1.16047 1.25289 1.25289 1.31357 1.33194 Alpha virt. eigenvalues -- 1.38159 1.38159 1.45608 1.46117 1.52899 Alpha virt. eigenvalues -- 1.71273 1.71273 1.72486 1.75088 1.75088 Alpha virt. eigenvalues -- 1.76327 1.80339 1.81302 1.81415 1.81415 Alpha virt. eigenvalues -- 1.81763 1.84238 1.84277 1.89014 1.89014 Alpha virt. eigenvalues -- 1.89128 1.90115 1.96875 1.96875 2.04176 Alpha virt. eigenvalues -- 2.04176 2.19941 2.27071 2.38030 2.38030 Alpha virt. eigenvalues -- 2.58849 2.86277 2.99843 3.86135 3.91099 Alpha virt. eigenvalues -- 4.18486 4.18486 5.84684 8.52737 75.25998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 32.640429 0.150986 0.150986 0.151466 0.150986 0.150986 2 F 0.150986 9.209930 -0.006354 -0.016062 0.000124 -0.006354 3 F 0.150986 -0.006354 9.209930 -0.016062 -0.006354 0.000124 4 F 0.151466 -0.016062 -0.016062 9.187871 -0.016062 -0.016062 5 F 0.150986 0.000124 -0.006354 -0.016062 9.209930 -0.006354 6 F 0.150986 -0.006354 0.000124 -0.016062 -0.006354 9.209930 Mulliken charges: 1 1 Br 1.604161 2 F -0.332268 3 F -0.332268 4 F -0.275088 5 F -0.332268 6 F -0.332268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.604161 2 F -0.332268 3 F -0.332268 4 F -0.275088 5 F -0.332268 6 F -0.332268 Electronic spatial extent (au): = 593.3806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3890 Tot= 1.3890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2900 YY= -45.2900 ZZ= -39.5717 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9061 YY= -1.9061 ZZ= 3.8122 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.0514 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0402 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0402 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.5832 YYYY= -222.5832 ZZZZ= -93.0245 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.3873 XXZZ= -51.0549 YYZZ= -51.0549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.273861910335D+02 E-N=-8.570395091896D+03 KE= 3.051252835386D+03 Symmetry A1 KE= 2.122230090207D+03 Symmetry A2 KE= 5.550702442974D+01 Symmetry B1 KE= 4.367578603748D+02 Symmetry B2 KE= 4.367578603748D+02 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\Br1F5\BESSELMAN\12-Apr-2018\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\F5Br\\0,1\Br,-0.00008 70339,0.0002716658,-0.1198431031\F,1.3525682004,1.1845125673,0.0409174 616\F,-1.1845734849,1.3524457585,0.0431407149\F,0.0011834293,-0.003693 8883,1.6295271791\F,-1.3525112402,-1.1846903536,0.0375113797\F,1.18463 04451,-1.3526235449,0.0352881263\\Version=EM64L-G09RevD.01\State=1-A1\ HF=-3070.6150503\RMSD=5.638e-09\RMSF=7.184e-05\Dipole=-0.0003969,0.001 2387,-0.5464624\Quadrupole=-1.4171424,-1.4171228,2.8342652,-0.000007,0 .0030875,-0.0096373\PG=C04V [C4(F1Br1),2SGV(F2)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 2 minutes 11.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 20:24:32 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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: "/scratch/webmo-13362/254237/Gau-19831.chk" ---- F5Br ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Br,0,-0.0000870339,0.0002716658,-0.1198431031 F,0,1.3525682004,1.1845125673,0.0409174616 F,0,-1.1845734849,1.3524457585,0.0431407149 F,0,0.0011834293,-0.0036938883,1.6295271791 F,0,-1.3525112402,-1.1846903536,0.0375113797 F,0,1.1846304451,-1.3526235449,0.0352881263 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.805 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.805 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7494 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.805 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.805 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.5551 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 84.9444 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 89.5551 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 84.9444 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 89.5551 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 84.9444 calculate D2E/DX2 analytically ! ! A7 A(4,1,6) 84.9444 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 89.5551 calculate D2E/DX2 analytically ! ! A9 L(2,1,5,3,-1) 179.1101 calculate D2E/DX2 analytically ! ! A10 L(3,1,6,2,-1) 179.1101 calculate D2E/DX2 analytically ! ! A11 L(2,1,5,3,-2) 190.072 calculate D2E/DX2 analytically ! ! A12 L(3,1,6,2,-2) 169.928 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 84.964 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,4) -84.964 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 84.964 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 35 0 -0.000087 0.000272 -0.119843 2 9 0 1.352568 1.184513 0.040917 3 9 0 -1.184573 1.352446 0.043141 4 9 0 0.001183 -0.003694 1.629527 5 9 0 -1.352511 -1.184690 0.037511 6 9 0 1.184630 -1.352624 0.035288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 F 1.804978 0.000000 3 F 1.804978 2.542694 0.000000 4 F 1.749375 2.400366 2.400366 0.000000 5 F 1.804978 3.595913 2.542694 2.400366 0.000000 6 F 1.804978 2.542694 3.595913 2.400366 2.542694 6 6 F 0.000000 Stoichiometry BrF5 Framework group C4V[C4(FBr),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.268381 2 9 0 0.000000 1.797956 0.109323 3 9 0 1.797956 0.000000 0.109323 4 9 0 0.000000 0.000000 -1.480994 5 9 0 0.000000 -1.797956 0.109323 6 9 0 -1.797956 0.000000 0.109323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9540094 2.9540094 2.0572250 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 223 primitive gaussians, 105 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 627.3861910335 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 105 RedAO= T EigKep= 1.39D-03 NBF= 46 11 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 24 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/254237/Gau-19831.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) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (B1) (A1) (B1) (E) (E) (A2) (B2) (A2) (E) (E) (B2) (A1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19541133. 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) = -3070.61505033 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 105 NOA= 40 NOB= 40 NVA= 65 NVB= 65 **** Warning!!: The largest alpha MO coefficient is 0.19915620D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 3 passes. Estimated number of processors is: 11 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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=111111 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=19489791. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.17D-14 8.33D-09 XBig12= 4.67D+01 4.50D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.17D-14 8.33D-09 XBig12= 1.15D+01 8.10D-01. 12 vectors produced by pass 2 Test12= 2.17D-14 8.33D-09 XBig12= 3.31D-01 1.99D-01. 12 vectors produced by pass 3 Test12= 2.17D-14 8.33D-09 XBig12= 8.46D-03 2.84D-02. 12 vectors produced by pass 4 Test12= 2.17D-14 8.33D-09 XBig12= 7.24D-05 3.01D-03. 12 vectors produced by pass 5 Test12= 2.17D-14 8.33D-09 XBig12= 6.74D-07 2.17D-04. 12 vectors produced by pass 6 Test12= 2.17D-14 8.33D-09 XBig12= 6.11D-09 2.12D-05. 7 vectors produced by pass 7 Test12= 2.17D-14 8.33D-09 XBig12= 1.14D-11 8.95D-07. 3 vectors produced by pass 8 Test12= 2.17D-14 8.33D-09 XBig12= 2.07D-14 6.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 94 with 12 vectors. Isotropic polarizability for W= 0.000000 31.85 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 (A1) (A1) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (B1) (A1) (B1) (E) (E) (A2) (B2) (A2) (E) (E) (B2) (A1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.25377 -62.19605 -56.71660 -56.71660 -56.71436 Alpha occ. eigenvalues -- -24.77527 -24.72772 -24.72772 -24.72772 -24.72772 Alpha occ. eigenvalues -- -8.89627 -6.84197 -6.84197 -6.83481 -2.95992 Alpha occ. eigenvalues -- -2.95908 -2.95370 -2.95370 -2.95287 -1.30625 Alpha occ. eigenvalues -- -1.21185 -1.20557 -1.20557 -1.17821 -0.89067 Alpha occ. eigenvalues -- -0.61805 -0.61805 -0.61270 -0.49055 -0.49055 Alpha occ. eigenvalues -- -0.47637 -0.46501 -0.44666 -0.42957 -0.42957 Alpha occ. eigenvalues -- -0.42827 -0.42180 -0.42180 -0.40580 -0.36851 Alpha virt. eigenvalues -- -0.14841 -0.07638 -0.07638 0.26942 0.33989 Alpha virt. eigenvalues -- 0.33989 0.38008 0.42696 0.46512 0.46512 Alpha virt. eigenvalues -- 0.61942 0.72512 1.06412 1.08046 1.10043 Alpha virt. eigenvalues -- 1.10043 1.12078 1.12078 1.12537 1.13139 Alpha virt. eigenvalues -- 1.16047 1.25289 1.25289 1.31357 1.33194 Alpha virt. eigenvalues -- 1.38159 1.38159 1.45608 1.46117 1.52899 Alpha virt. eigenvalues -- 1.71273 1.71273 1.72486 1.75088 1.75088 Alpha virt. eigenvalues -- 1.76327 1.80339 1.81302 1.81415 1.81415 Alpha virt. eigenvalues -- 1.81763 1.84238 1.84277 1.89014 1.89014 Alpha virt. eigenvalues -- 1.89128 1.90115 1.96875 1.96875 2.04176 Alpha virt. eigenvalues -- 2.04176 2.19941 2.27071 2.38030 2.38030 Alpha virt. eigenvalues -- 2.58849 2.86277 2.99843 3.86135 3.91099 Alpha virt. eigenvalues -- 4.18486 4.18486 5.84684 8.52737 75.25998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 32.640429 0.150986 0.150986 0.151466 0.150986 0.150986 2 F 0.150986 9.209930 -0.006354 -0.016062 0.000124 -0.006354 3 F 0.150986 -0.006354 9.209930 -0.016062 -0.006354 0.000124 4 F 0.151466 -0.016062 -0.016062 9.187871 -0.016062 -0.016062 5 F 0.150986 0.000124 -0.006354 -0.016062 9.209930 -0.006354 6 F 0.150986 -0.006354 0.000124 -0.016062 -0.006354 9.209930 Mulliken charges: 1 1 Br 1.604161 2 F -0.332268 3 F -0.332268 4 F -0.275088 5 F -0.332268 6 F -0.332268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.604161 2 F -0.332268 3 F -0.332268 4 F -0.275088 5 F -0.332268 6 F -0.332268 APT charges: 1 1 Br 2.641176 2 F -0.560386 3 F -0.560386 4 F -0.399630 5 F -0.560386 6 F -0.560386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br 2.641176 2 F -0.560386 3 F -0.560386 4 F -0.399630 5 F -0.560386 6 F -0.560386 Electronic spatial extent (au): = 593.3806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3890 Tot= 1.3890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2900 YY= -45.2900 ZZ= -39.5717 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9061 YY= -1.9061 ZZ= 3.8122 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.0514 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0402 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0402 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.5832 YYYY= -222.5832 ZZZZ= -93.0245 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.3873 XXZZ= -51.0549 YYZZ= -51.0549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.273861910335D+02 E-N=-8.570395092274D+03 KE= 3.051252834913D+03 Symmetry A1 KE= 2.122230090054D+03 Symmetry A2 KE= 5.550702437111D+01 Symmetry B1 KE= 4.367578602440D+02 Symmetry B2 KE= 4.367578602440D+02 Exact polarizability: 36.162 0.000 36.162 0.000 0.000 23.224 Approx polarizability: 72.445 0.000 72.445 0.000 0.000 38.512 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 5 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -16.8135 -14.3904 -14.3904 -0.0100 0.0079 0.0114 Low frequencies --- 211.2366 225.6060 225.6060 Diagonal vibrational polarizability: 16.9920591 16.9920591 9.6980208 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 B2 E E Frequencies -- 211.2366 225.6052 225.6052 Red. masses -- 18.9984 19.8954 19.8954 Frc consts -- 0.4995 0.5966 0.5966 IR Inten -- 0.0000 0.6668 0.6668 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 2 9 0.00 0.05 0.50 0.61 0.00 0.00 -0.01 -0.17 0.14 3 9 -0.05 0.00 -0.50 -0.17 0.01 0.14 0.00 0.61 0.00 4 9 0.00 0.00 0.00 -0.38 -0.01 0.00 0.01 -0.38 0.00 5 9 0.00 -0.05 0.50 0.61 0.00 0.00 -0.01 -0.17 -0.14 6 9 0.05 0.00 -0.50 -0.17 0.01 -0.14 0.00 0.61 0.00 4 5 6 B1 A1 E Frequencies -- 292.4172 345.4840 379.0663 Red. masses -- 18.9984 25.7616 20.2347 Frc consts -- 0.9571 1.8117 1.7131 IR Inten -- 0.0000 31.0155 4.1433 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.00 0.00 0.00 0.34 -0.14 0.00 0.00 2 9 0.50 0.00 0.00 0.00 -0.14 -0.42 0.18 0.00 0.01 3 9 0.00 0.50 0.00 -0.14 0.00 -0.42 -0.25 0.00 -0.35 4 9 0.00 0.00 0.00 0.00 0.00 0.30 0.74 -0.01 0.00 5 9 -0.50 0.00 0.00 0.00 0.14 -0.42 0.18 0.00 -0.01 6 9 0.00 -0.50 0.00 0.14 0.00 -0.42 -0.25 0.00 0.35 7 8 9 E B2 A1 Frequencies -- 379.0663 558.5696 587.8199 Red. masses -- 20.2347 18.9984 19.0506 Frc consts -- 1.7131 3.4924 3.8783 IR Inten -- 4.1433 0.0000 3.7341 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 2 9 0.00 -0.25 -0.35 0.00 -0.50 0.05 0.00 0.43 -0.09 3 9 0.00 0.18 -0.01 0.50 0.00 -0.05 0.43 0.00 -0.09 4 9 0.01 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.47 5 9 0.00 -0.25 0.35 0.00 0.50 0.05 0.00 -0.43 -0.09 6 9 0.00 0.18 0.01 -0.50 0.00 -0.05 -0.43 0.00 -0.09 10 11 12 E E A1 Frequencies -- 666.8756 666.8756 673.4337 Red. masses -- 26.5619 26.5619 22.3367 Frc consts -- 6.9598 6.9598 5.9684 IR Inten -- 262.1538 262.1538 40.6866 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.36 0.00 0.36 0.00 0.00 0.00 0.00 0.24 2 9 0.00 -0.65 0.08 -0.07 0.00 0.00 0.00 0.24 -0.03 3 9 0.00 -0.07 0.00 -0.65 0.00 0.08 0.24 0.00 -0.03 4 9 0.00 -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 -0.84 5 9 0.00 -0.65 -0.08 -0.07 0.00 0.00 0.00 -0.24 -0.03 6 9 0.00 -0.07 0.00 -0.65 0.00 -0.08 -0.24 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 173.91035 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 610.946340 610.946340 877.269726 X 0.959747 -0.280865 0.000000 Y 0.280865 0.959747 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14177 0.14177 0.09873 Rotational constants (GHZ): 2.95401 2.95401 2.05722 Zero-point vibrational energy 31175.0 (Joules/Mol) 7.45101 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 303.92 324.60 324.60 420.72 497.07 (Kelvin) 545.39 545.39 803.66 845.74 959.48 959.48 968.92 Zero-point correction= 0.011874 (Hartree/Particle) Thermal correction to Energy= 0.018478 Thermal correction to Enthalpy= 0.019422 Thermal correction to Gibbs Free Energy= -0.017886 Sum of electronic and zero-point Energies= -3070.603176 Sum of electronic and thermal Energies= -3070.596572 Sum of electronic and thermal Enthalpies= -3070.595628 Sum of electronic and thermal Free Energies= -3070.632937 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.595 22.539 78.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.368 Rotational 0.889 2.981 24.529 Vibrational 9.818 16.577 12.625 Vibration 1 0.643 1.824 2.033 Vibration 2 0.650 1.802 1.914 Vibration 3 0.650 1.802 1.914 Vibration 4 0.688 1.688 1.460 Vibration 5 0.724 1.584 1.187 Vibration 6 0.749 1.515 1.043 Vibration 7 0.749 1.515 1.043 Vibration 8 0.914 1.121 0.527 Vibration 9 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.168692D+09 8.227094 18.943585 Total V=0 0.488331D+14 13.688714 31.519429 Vib (Bot) 0.365422D-04 -4.437205 -10.217042 Vib (Bot) 1 0.939788D+00 -0.026970 -0.062101 Vib (Bot) 2 0.874687D+00 -0.058147 -0.133889 Vib (Bot) 3 0.874687D+00 -0.058147 -0.133889 Vib (Bot) 4 0.653110D+00 -0.185014 -0.426010 Vib (Bot) 5 0.535590D+00 -0.271167 -0.624386 Vib (Bot) 6 0.477287D+00 -0.321220 -0.739637 Vib (Bot) 7 0.477287D+00 -0.321220 -0.739637 Vib (Bot) 8 0.278638D+00 -0.554959 -1.277841 Vib (Bot) 9 0.257200D+00 -0.589730 -1.357902 Vib (V=0) 0.105783D+02 1.024415 2.358802 Vib (V=0) 1 0.156452D+01 0.194381 0.447579 Vib (V=0) 2 0.150751D+01 0.178260 0.410460 Vib (V=0) 3 0.150751D+01 0.178260 0.410460 Vib (V=0) 4 0.132253D+01 0.121405 0.279545 Vib (V=0) 5 0.123271D+01 0.090859 0.209211 Vib (V=0) 6 0.119123D+01 0.075997 0.174989 Vib (V=0) 7 0.119123D+01 0.075997 0.174989 Vib (V=0) 8 0.107240D+01 0.030356 0.069897 Vib (V=0) 9 0.106227D+01 0.026236 0.060412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.901454D+08 7.954943 18.316934 Rotational 0.512102D+05 4.709356 10.843693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000109 0.000000340 -0.000150133 2 9 -0.000095613 -0.000083806 0.000022177 3 9 0.000083771 -0.000095679 0.000022020 4 9 0.000000044 -0.000000138 0.000060942 5 9 0.000095645 0.000083704 0.000022418 6 9 -0.000083739 0.000095578 0.000022575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150133 RMS 0.000071834 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124662 RMS 0.000061754 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. ITU= 0 Eigenvalues --- 0.07062 0.09039 0.09674 0.13269 0.14786 Eigenvalues --- 0.17115 0.20266 0.21332 0.22442 0.23912 Eigenvalues --- 0.26729 0.27753 Angle between quadratic step and forces= 18.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032065 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.62D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41091 -0.00012 0.00000 -0.00054 -0.00054 3.41037 R2 3.41091 -0.00012 0.00000 -0.00054 -0.00054 3.41037 R3 3.30584 0.00006 0.00000 0.00045 0.00045 3.30629 R4 3.41091 -0.00012 0.00000 -0.00054 -0.00054 3.41037 R5 3.41091 -0.00012 0.00000 -0.00054 -0.00054 3.41037 A1 1.56303 0.00000 0.00000 -0.00005 -0.00005 1.56298 A2 1.48256 -0.00003 0.00000 -0.00026 -0.00026 1.48230 A3 1.56303 -0.00001 0.00000 -0.00005 -0.00005 1.56298 A4 1.48256 -0.00002 0.00000 -0.00026 -0.00026 1.48230 A5 1.56303 -0.00001 0.00000 -0.00005 -0.00005 1.56298 A6 1.48256 -0.00003 0.00000 -0.00026 -0.00026 1.48230 A7 1.48256 -0.00005 0.00000 -0.00026 -0.00026 1.48230 A8 1.56303 -0.00001 0.00000 -0.00005 -0.00005 1.56298 A9 3.12606 -0.00001 0.00000 -0.00009 -0.00009 3.12597 A10 3.12606 -0.00001 0.00000 -0.00009 -0.00009 3.12597 A11 3.31738 0.00006 0.00000 0.00052 0.00052 3.31791 A12 2.96580 -0.00007 0.00000 -0.00052 -0.00052 2.96528 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 1.48290 -0.00003 0.00000 -0.00026 -0.00026 1.48264 D3 -1.48290 0.00002 0.00000 0.00026 0.00026 -1.48264 D4 1.48290 -0.00003 0.00000 -0.00026 -0.00026 1.48264 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-2.091301D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.805 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.805 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7494 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.805 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.805 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 89.5551 -DE/DX = 0.0 ! ! A2 A(2,1,4) 84.9444 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.5551 -DE/DX = 0.0 ! ! A4 A(3,1,4) 84.9444 -DE/DX = 0.0 ! ! A5 A(3,1,5) 89.5551 -DE/DX = 0.0 ! ! A6 A(4,1,5) 84.9444 -DE/DX = 0.0 ! ! A7 A(4,1,6) 84.9444 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.5551 -DE/DX = 0.0 ! ! A9 L(2,1,5,3,-1) 179.1101 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 179.1101 -DE/DX = 0.0 ! ! A11 L(2,1,5,3,-2) 190.072 -DE/DX = 0.0001 ! ! A12 L(3,1,6,2,-2) 169.928 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 84.964 -DE/DX = 0.0 ! ! D3 D(3,1,5,4) -84.964 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 84.964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\Br1F5\BESSELMAN\12-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\F5Br\\0,1\Br,-0.0000870339,0.0002716658,-0.1198431031\F,1.352568200 4,1.1845125673,0.0409174616\F,-1.1845734849,1.3524457585,0.0431407149\ F,0.0011834293,-0.0036938883,1.6295271791\F,-1.3525112402,-1.184690353 6,0.0375113797\F,1.1846304451,-1.3526235449,0.0352881263\\Version=EM64 L-G09RevD.01\State=1-A1\HF=-3070.6150503\RMSD=8.892e-10\RMSF=7.183e-05 \ZeroPoint=0.0118739\Thermal=0.0184781\Dipole=-0.0003969,0.0012387,-0. 5464622\DipoleDeriv=3.0767935,0.0000022,-0.0009491,0.0000022,3.0767875 ,0.0029624,-0.0009491,0.0029624,1.7699457,-0.7573083,-0.4541675,0.0107 909,-0.453733,-0.6362171,0.0095929,-0.1389117,-0.1215224,-0.2876337,-0 .6363882,0.4539746,-0.0087714,0.4537861,-0.7569253,0.0100855,0.1223438 ,-0.1396177,-0.2878456,-0.2894233,0.0000005,-0.0002401,0.0000005,-0.28 94248,0.0007495,-0.0002401,0.0007495,-0.6200421,-0.7571242,-0.4539396, -0.0121672,-0.4543742,-0.6367204,-0.0105156,0.1375354,0.1205997,-0.287 3146,-0.6365495,0.4541298,0.0113369,0.4543183,-0.7574999,-0.0128746,-0 .1197784,0.1368286,-0.2871098\Polar=36.1622522,0.0000213,36.1621925,-0 .0093962,0.0293287,23.2241746\PG=C04V [C4(F1Br1),2SGV(F2)]\NImag=0\\0. 54229581,0.00000024,0.54229513,-0.00010800,0.00033711,0.39358443,-0.13 344488,-0.07893443,-0.02965912,0.14040116,-0.07892036,-0.11226826,-0.0 2597386,0.09449687,0.11519465,-0.03450620,-0.03021912,-0.04416501,0.01 323545,0.01158118,0.03623043,-0.11235459,0.07889563,0.02610505,-0.0098 3368,0.00529971,0.00143919,0.11523004,0.07888953,-0.13325284,-0.029804 40,-0.00222099,0.01325444,0.00494582,-0.09448242,0.14032197,0.03035031 ,-0.03465149,-0.04427072,-0.00074910,0.00508408,0.00501996,-0.01174232 ,0.01340152,0.03627423,-0.05070840,0.00000027,-0.00012095,-0.00279943, -0.00731880,0.02088309,-0.00090158,0.00732136,-0.01829938,0.05811531,0 .00000027,-0.05070917,0.00037751,-0.00727606,-0.00093820,0.01833532,0. 00730283,-0.00288052,0.02091592,-0.00000033,0.05811623,-0.00012095,0.0 0037751,-0.21724519,0.00616040,0.00544062,-0.01005048,-0.00540469,0.00 619317,-0.01000601,0.00014486,-0.00045216,0.25758363,-0.13335202,-0.07 902463,0.02943078,-0.00760755,-0.00824566,-0.00610269,0.01326987,0.002 23689,-0.00492644,-0.00283878,-0.00727463,-0.00620393,0.14036312,-0.07 903870,-0.11252214,0.02577888,-0.00828104,-0.00541003,-0.00536282,-0.0 0528673,-0.00983560,0.00138661,-0.00723189,-0.00083064,-0.00538834,0.0 9453959,0.11529866,0.03427786,0.03002414,-0.04400400,0.00608786,0.0053 1414,0.00797616,-0.00508721,-0.00079009,0.00500645,-0.02092663,-0.0182 8304,-0.01011869,-0.01295826,-0.01136008,0.03616447,-0.11243592,0.0790 6290,-0.02564776,0.01328438,-0.00531177,0.00505116,-0.00541006,0.00825 563,0.00536693,-0.00086712,0.00724791,0.00542431,-0.00983464,0.0052987 7,-0.00139362,0.11526337,0.07906901,-0.13354271,0.02928476,0.00221565, -0.00983260,0.00071962,0.00827098,-0.00760745,-0.00613663,0.00722938,- 0.00275771,-0.00617080,-0.00223157,0.01329975,-0.00490505,-0.09455344, 0.14044072,-0.02989302,0.03413186,-0.04389952,0.00492451,-0.00144615,0 .00498893,-0.00531002,0.00605397,0.00797609,0.01831900,-0.02089355,-0. 01016327,0.00076055,-0.00505424,0.00497561,0.01119898,-0.01279190,0.03 612215\\0.00000011,-0.00000034,0.00015013,0.00009561,0.00008381,-0.000 02218,-0.00008377,0.00009568,-0.00002202,-0.00000004,0.00000014,-0.000 06094,-0.00009564,-0.00008370,-0.00002242,0.00008374,-0.00009558,-0.00 002258\\\@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 1 minutes 15.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 20:24:40 2018.