Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513490/Gau-430.inp" -scrdir="/scratch/webmo-13362/513490/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 431. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) Geom=Connec tivity ---------------------------------------------------------------------- 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=2,25=1,30=1,70=2201,71=1,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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=2,25=1,30=1,70=2205,71=1,72=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7//1,2,3,16; 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; ---------------------- C4H9Br S-2-bromobutane ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 Br 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.91 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 -60. D6 60. D7 120. D8 -120. D9 180. D10 -60. D11 60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,12) 1.09 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.91 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,11) -180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,10) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D27 D(9,3,4,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 1 0 2.479588 0.000000 3.956667 6 1 0 0.938095 0.889981 3.956667 7 1 0 0.938095 -0.889981 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 35 0 -0.900383 1.559508 2.176667 11 1 0 -0.513831 -0.889981 1.903333 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 1.779963 7 H 4.162607 2.740870 2.163046 1.090000 1.779963 8 H 2.740870 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 Br 2.825001 1.910000 2.825001 3.157905 4.126096 11 H 2.163046 1.090000 2.163046 2.740870 3.737486 12 H 1.090000 2.163046 3.462461 4.669429 5.564459 13 H 1.090000 2.163046 2.740870 4.162607 4.828941 14 H 1.090000 2.163046 2.740870 4.162607 4.828941 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 Br 2.645121 3.542372 3.801526 2.983264 0.000000 11 H 3.080996 2.514809 2.488748 3.059760 2.494821 12 H 4.828941 4.828941 3.737486 3.737486 2.983264 13 H 4.340783 4.691553 3.080996 2.514809 2.983264 14 H 4.691553 4.340783 2.514809 3.080996 3.801526 11 12 13 14 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136581 2.138978 -0.032355 2 6 0 -0.437043 0.693169 0.404631 3 6 0 -1.694953 0.187113 -0.325553 4 6 0 -1.995415 -1.258696 0.111434 5 1 0 -2.885755 -1.616878 -0.405385 6 1 0 -1.148355 -1.897389 -0.138885 7 1 0 -2.164801 -1.285153 1.187867 8 1 0 -2.542014 0.825807 -0.075234 9 1 0 -1.525567 0.213571 -1.401986 10 35 0 1.047256 -0.426009 -0.034001 11 1 0 -0.606429 0.666711 1.481064 12 1 0 0.753758 2.497160 0.484463 13 1 0 0.032805 2.165436 -1.108789 14 1 0 -0.983641 2.777672 0.217963 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8403481 2.4608147 1.6026074 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted basis functions of A symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 346.7553513042 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.136581 2.138978 -0.032355 2 C 2 1.9255 1.100 -0.437043 0.693169 0.404631 3 C 3 1.9255 1.100 -1.694953 0.187113 -0.325553 4 C 4 1.9255 1.100 -1.995415 -1.258696 0.111434 5 H 5 1.4430 1.100 -2.885755 -1.616878 -0.405385 6 H 6 1.4430 1.100 -1.148355 -1.897389 -0.138885 7 H 7 1.4430 1.100 -2.164801 -1.285153 1.187867 8 H 8 1.4430 1.100 -2.542014 0.825807 -0.075234 9 H 9 1.4430 1.100 -1.525567 0.213571 -1.401986 10 Br 10 2.0945 1.100 1.047256 -0.426009 -0.034001 11 H 11 1.4430 1.100 -0.606429 0.666711 1.481064 12 H 12 1.4430 1.100 0.753758 2.497160 0.484463 13 H 13 1.4430 1.100 0.032805 2.165436 -1.108789 14 H 14 1.4430 1.100 -0.983641 2.777672 0.217963 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.42D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 4234032. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 824 215. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 1161. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 810 164. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -2729.56308999 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89918 -61.86148 -56.38176 -56.37821 -56.37814 Alpha occ. eigenvalues -- -10.23827 -10.18678 -10.18103 -10.16917 -8.57290 Alpha occ. eigenvalues -- -6.52594 -6.51427 -6.51412 -2.64184 -2.63846 Alpha occ. eigenvalues -- -2.63836 -2.62904 -2.62904 -0.83849 -0.74800 Alpha occ. eigenvalues -- -0.71994 -0.63051 -0.57342 -0.47604 -0.44156 Alpha occ. eigenvalues -- -0.42857 -0.41953 -0.37896 -0.36370 -0.34861 Alpha occ. eigenvalues -- -0.34131 -0.32993 -0.27617 -0.27174 Alpha virt. eigenvalues -- 0.02378 0.09640 0.12593 0.13235 0.15973 Alpha virt. eigenvalues -- 0.16523 0.17931 0.18244 0.18910 0.20080 Alpha virt. eigenvalues -- 0.22138 0.22357 0.24168 0.30791 0.42409 Alpha virt. eigenvalues -- 0.43050 0.45142 0.46388 0.47127 0.49914 Alpha virt. eigenvalues -- 0.52037 0.53249 0.55781 0.57268 0.61372 Alpha virt. eigenvalues -- 0.63536 0.64897 0.70516 0.72249 0.74920 Alpha virt. eigenvalues -- 0.80260 0.83160 0.86426 0.89104 0.89929 Alpha virt. eigenvalues -- 0.91511 0.91904 0.93703 0.93834 0.95413 Alpha virt. eigenvalues -- 0.98191 1.00114 1.06072 1.14863 1.40220 Alpha virt. eigenvalues -- 1.43902 1.46594 1.50601 1.59530 1.64544 Alpha virt. eigenvalues -- 1.69460 1.85102 1.86480 1.89563 1.94277 Alpha virt. eigenvalues -- 1.99696 2.00739 2.06163 2.17814 2.21664 Alpha virt. eigenvalues -- 2.25344 2.29320 2.33547 2.39415 2.40019 Alpha virt. eigenvalues -- 2.51292 2.63401 2.74718 4.12487 4.23852 Alpha virt. eigenvalues -- 4.35636 4.50639 8.65061 73.52311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128041 0.365416 -0.052429 0.005036 -0.000156 0.000217 2 C 0.365416 4.976523 0.370538 -0.051784 0.004995 -0.009857 3 C -0.052429 0.370538 5.029857 0.373611 -0.030006 -0.036000 4 C 0.005036 -0.051784 0.373611 5.103140 0.370573 0.378471 5 H -0.000156 0.004995 -0.030006 0.370573 0.567887 -0.026838 6 H 0.000217 -0.009857 -0.036000 0.378471 -0.026838 0.542460 7 H 0.000078 -0.004831 -0.037559 0.378568 -0.028496 -0.029304 8 H -0.003295 -0.031634 0.368099 -0.035232 -0.002172 0.004856 9 H -0.004974 -0.039899 0.375914 -0.037775 -0.002940 -0.003874 10 Br -0.062522 0.254090 -0.060404 -0.020609 0.000497 0.016486 11 H -0.042191 0.373411 -0.043982 -0.004293 -0.000067 -0.000065 12 H 0.370333 -0.031937 0.005227 -0.000192 0.000003 0.000002 13 H 0.376744 -0.035300 -0.006693 0.000035 0.000000 0.000007 14 H 0.362352 -0.028122 -0.002871 -0.000001 -0.000006 -0.000009 7 8 9 10 11 12 1 C 0.000078 -0.003295 -0.004974 -0.062522 -0.042191 0.370333 2 C -0.004831 -0.031634 -0.039899 0.254090 0.373411 -0.031937 3 C -0.037559 0.368099 0.375914 -0.060404 -0.043982 0.005227 4 C 0.378568 -0.035232 -0.037775 -0.020609 -0.004293 -0.000192 5 H -0.028496 -0.002172 -0.002940 0.000497 -0.000067 0.000003 6 H -0.029304 0.004856 -0.003874 0.016486 -0.000065 0.000002 7 H 0.566367 -0.003886 0.005154 0.000004 0.005546 0.000001 8 H -0.003886 0.571934 -0.031886 0.005381 -0.002487 -0.000053 9 H 0.005154 -0.031886 0.577498 -0.000497 0.005718 -0.000024 10 Br 0.000004 0.005381 -0.000497 35.078490 -0.043701 0.000180 11 H 0.005546 -0.002487 0.005718 -0.043701 0.565368 -0.003147 12 H 0.000001 -0.000053 -0.000024 0.000180 -0.003147 0.554089 13 H 0.000010 -0.000181 0.005406 -0.000307 0.005187 -0.028246 14 H -0.000005 0.003412 -0.000143 0.005543 -0.001766 -0.026459 13 14 1 C 0.376744 0.362352 2 C -0.035300 -0.028122 3 C -0.006693 -0.002871 4 C 0.000035 -0.000001 5 H 0.000000 -0.000006 6 H 0.000007 -0.000009 7 H 0.000010 -0.000005 8 H -0.000181 0.003412 9 H 0.005406 -0.000143 10 Br -0.000307 0.005543 11 H 0.005187 -0.001766 12 H -0.028246 -0.026459 13 H 0.548271 -0.027137 14 H -0.027137 0.552358 Mulliken charges: 1 1 C -0.442649 2 C -0.111608 3 C -0.253303 4 C -0.459548 5 H 0.146725 6 H 0.163448 7 H 0.148353 8 H 0.157143 9 H 0.152322 10 Br -0.172632 11 H 0.186469 12 H 0.160223 13 H 0.162203 14 H 0.162854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042632 2 C 0.074861 3 C 0.056162 4 C -0.001022 10 Br -0.172632 Electronic spatial extent (au): = 773.7848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9416 Y= 1.4012 Z= 0.3979 Tot= 2.4272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7401 YY= -44.3440 ZZ= -44.4108 XY= -1.0685 XZ= -0.4595 YZ= 0.8372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2418 YY= 0.1543 ZZ= 0.0875 XY= -1.0685 XZ= -0.4595 YZ= 0.8372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.5759 YYY= -9.7956 ZZZ= 0.0840 XYY= 11.1368 XXY= -3.8414 XXZ= -0.9447 XZZ= 9.2095 YZZ= -3.1585 YYZ= -0.1987 XYZ= -0.1094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.5749 YYYY= -399.4678 ZZZZ= -84.3810 XXXY= -22.0455 XXXZ= -1.3121 YYYX= -21.8898 YYYZ= 4.4977 ZZZX= -2.7425 ZZZY= 0.1198 XXYY= -145.1269 XXZZ= -97.1637 YYZZ= -80.9304 XXYZ= 4.3559 YYXZ= -0.5844 ZZXY= -4.1703 N-N= 3.467553513042D+02 E-N=-7.192107885263D+03 KE= 2.712359717887D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.008533905 0.002505081 0.011648052 2 6 0.032184267 -0.022384373 -0.028950575 3 6 -0.015806712 0.003424233 0.021367862 4 6 0.009608908 -0.000526785 -0.009925466 5 1 0.002127400 -0.000619414 0.005018596 6 1 0.000913179 -0.000174640 0.004128577 7 1 -0.000958093 -0.002411429 0.004461105 8 1 0.000854164 -0.002724805 -0.004464499 9 1 0.002924624 0.001526061 -0.004081631 10 35 -0.019118594 0.020312843 0.006833702 11 1 -0.005048097 0.002517457 0.004238902 12 1 -0.001361882 -0.000093652 -0.005197128 13 1 0.000869686 0.001561794 -0.003346754 14 1 0.001345056 -0.002912371 -0.001730744 ------------------------------------------------------------------- Cartesian Forces: Max 0.032184267 RMS 0.010420372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027874376 RMS 0.005992120 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03840 0.04556 Eigenvalues --- 0.04896 0.05255 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.07655 0.08673 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.17771 0.21948 0.23246 0.28519 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-1.36684844D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09710732 RMS(Int)= 0.00348298 Iteration 2 RMS(Cart)= 0.00453773 RMS(Int)= 0.00096471 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00096467 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00137 0.00000 -0.00459 -0.00459 2.90559 R2 2.05980 0.00302 0.00000 0.00834 0.00834 2.06814 R3 2.05980 0.00280 0.00000 0.00774 0.00774 2.06754 R4 2.05980 0.00359 0.00000 0.00992 0.00992 2.06972 R5 2.91018 0.00518 0.00000 0.01735 0.01735 2.92752 R6 3.60938 0.02787 0.00000 0.14565 0.14565 3.75503 R7 2.05980 0.00174 0.00000 0.00480 0.00480 2.06461 R8 2.91018 0.00368 0.00000 0.01232 0.01232 2.92250 R9 2.05980 0.00411 0.00000 0.01137 0.01137 2.07117 R10 2.05980 0.00399 0.00000 0.01102 0.01102 2.07082 R11 2.05980 0.00368 0.00000 0.01017 0.01017 2.06997 R12 2.05980 0.00080 0.00000 0.00222 0.00222 2.06202 R13 2.05980 0.00391 0.00000 0.01080 0.01080 2.07060 A1 1.91063 0.00600 0.00000 0.03648 0.03624 1.94687 A2 1.91063 0.00272 0.00000 0.01612 0.01588 1.92652 A3 1.91063 -0.00091 0.00000 -0.00769 -0.00763 1.90300 A4 1.91063 -0.00363 0.00000 -0.01608 -0.01657 1.89406 A5 1.91063 -0.00269 0.00000 -0.01644 -0.01640 1.89424 A6 1.91063 -0.00148 0.00000 -0.01239 -0.01233 1.89830 A7 1.91063 0.00621 0.00000 0.04402 0.04320 1.95383 A8 1.91063 -0.00621 0.00000 -0.02181 -0.02418 1.88646 A9 1.91063 -0.00049 0.00000 -0.00883 -0.00922 1.90142 A10 1.91063 0.00613 0.00000 0.05346 0.05340 1.96404 A11 1.91063 -0.00274 0.00000 -0.00753 -0.00711 1.90352 A12 1.91063 -0.00291 0.00000 -0.05930 -0.05966 1.85097 A13 1.91063 0.02520 0.00000 0.12132 0.12015 2.03078 A14 1.91063 -0.00967 0.00000 -0.06194 -0.06154 1.84909 A15 1.91063 -0.00703 0.00000 -0.01326 -0.01783 1.89280 A16 1.91063 -0.00682 0.00000 -0.03090 -0.02845 1.88218 A17 1.91063 -0.00452 0.00000 0.01520 0.01289 1.92352 A18 1.91063 0.00284 0.00000 -0.03043 -0.03186 1.87877 A19 1.91063 0.00415 0.00000 0.02287 0.02262 1.93326 A20 1.91063 0.00456 0.00000 0.02774 0.02740 1.93804 A21 1.91063 0.00310 0.00000 0.01739 0.01717 1.92780 A22 1.91063 -0.00421 0.00000 -0.02333 -0.02368 1.88695 A23 1.91063 -0.00406 0.00000 -0.02635 -0.02648 1.88416 A24 1.91063 -0.00353 0.00000 -0.01833 -0.01863 1.89200 D1 3.14159 -0.00277 0.00000 -0.02508 -0.02497 3.11662 D2 -1.04720 0.00474 0.00000 0.05400 0.05330 -0.99390 D3 1.04720 -0.00292 0.00000 -0.03740 -0.03725 1.00995 D4 -1.04720 -0.00189 0.00000 -0.01256 -0.01217 -1.05936 D5 1.04720 0.00563 0.00000 0.06651 0.06610 1.11330 D6 -3.14159 -0.00204 0.00000 -0.02489 -0.02444 3.11715 D7 1.04720 -0.00260 0.00000 -0.02257 -0.02232 1.02488 D8 3.14159 0.00492 0.00000 0.05651 0.05595 -3.08564 D9 -1.04720 -0.00275 0.00000 -0.03489 -0.03460 -1.08179 D10 3.14159 0.00200 0.00000 0.10150 0.10280 -3.03879 D11 -1.04720 0.00316 0.00000 0.10002 0.09952 -0.94768 D12 1.04720 -0.00359 0.00000 0.01670 0.01782 1.06502 D13 1.04720 0.00205 0.00000 0.06852 0.06838 1.11557 D14 -3.14159 0.00321 0.00000 0.06704 0.06509 -3.07650 D15 -1.04720 -0.00354 0.00000 -0.01628 -0.01661 -1.06380 D16 -1.04720 0.00353 0.00000 0.11303 0.11386 -0.93334 D17 1.04720 0.00469 0.00000 0.11155 0.11057 1.15777 D18 3.14159 -0.00206 0.00000 0.02823 0.02888 -3.11272 D19 3.14159 -0.00198 0.00000 -0.04526 -0.04619 3.09541 D20 -1.04720 -0.00181 0.00000 -0.04284 -0.04369 -1.09089 D21 1.04720 -0.00145 0.00000 -0.03765 -0.03847 1.00873 D22 1.04720 -0.00140 0.00000 -0.02478 -0.02499 1.02221 D23 3.14159 -0.00123 0.00000 -0.02236 -0.02250 3.11910 D24 -1.04720 -0.00086 0.00000 -0.01717 -0.01728 -1.06447 D25 -1.04720 0.00206 0.00000 0.02211 0.02307 -1.02413 D26 1.04720 0.00224 0.00000 0.02453 0.02556 1.07276 D27 3.14159 0.00260 0.00000 0.02972 0.03078 -3.11081 Item Value Threshold Converged? Maximum Force 0.027874 0.000450 NO RMS Force 0.005992 0.000300 NO Maximum Displacement 0.320764 0.001800 NO RMS Displacement 0.097232 0.001200 NO Predicted change in Energy=-7.791043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002664 -0.017151 -0.030028 2 6 0 -0.018823 0.045265 1.506189 3 6 0 1.411751 0.046829 2.100671 4 6 0 1.514984 -0.034788 3.641583 5 1 0 2.562579 -0.074586 3.959102 6 1 0 1.050686 0.833493 4.111881 7 1 0 1.015397 -0.937069 4.011573 8 1 0 1.912155 -0.834518 1.683444 9 1 0 1.939381 0.933847 1.732362 10 35 0 -1.070124 1.642148 2.047667 11 1 0 -0.564045 -0.819962 1.890590 12 1 0 -1.016265 -0.043321 -0.441931 13 1 0 0.517255 0.853247 -0.441293 14 1 0 0.524661 -0.923905 -0.345144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537569 0.000000 3 C 2.558231 1.549179 0.000000 4 C 3.972946 2.630377 1.546522 0.000000 5 H 4.743094 3.562974 2.189272 1.095380 0.000000 6 H 4.357586 2.924857 2.189561 1.091176 1.770246 7 H 4.268166 2.882974 2.185566 1.095715 1.772119 8 H 2.696407 2.129346 1.096018 2.152120 2.485793 9 H 2.789616 2.162243 1.095831 2.182543 2.522635 10 Br 2.865233 1.987075 2.950857 3.469217 4.449415 11 H 2.156022 1.092543 2.167771 2.829283 3.822317 12 H 1.094411 2.190413 3.516848 4.804413 5.672583 13 H 1.094096 2.175523 2.812830 4.295806 4.940415 14 H 1.095251 2.159190 2.776916 4.203007 4.837457 6 7 8 9 10 6 H 0.000000 7 H 1.773752 0.000000 8 H 3.069478 2.496974 0.000000 9 H 2.542039 3.090126 1.769251 0.000000 10 Br 3.068018 3.854696 3.893651 3.107769 0.000000 11 H 3.205527 2.647059 2.484892 3.060723 2.518487 12 H 5.077233 4.975956 3.703898 3.797138 3.006960 13 H 4.584358 4.825080 3.051034 2.598791 3.055660 14 H 4.819774 4.384288 2.459330 3.125493 3.854026 11 12 13 14 11 H 0.000000 12 H 2.499666 0.000000 13 H 3.067005 1.776378 0.000000 14 H 2.488894 1.777428 1.779766 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092616 2.140484 -0.023014 2 6 0 -0.446795 0.697638 0.373057 3 6 0 -1.739917 0.206570 -0.324542 4 6 0 -2.269011 -1.180721 0.108140 5 1 0 -3.207546 -1.415911 -0.405373 6 1 0 -1.548085 -1.965547 -0.126337 7 1 0 -2.460651 -1.198069 1.186826 8 1 0 -2.510576 0.948861 -0.087174 9 1 0 -1.579371 0.229341 -1.408309 10 35 0 1.120670 -0.455175 -0.030107 11 1 0 -0.585639 0.650968 1.455736 12 1 0 0.807481 2.489403 0.492561 13 1 0 0.076207 2.208949 -1.101836 14 1 0 -0.925241 2.799304 0.245810 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8546040 2.1303792 1.4543307 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted basis functions of A symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 335.4284917010 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.092616 2.140484 -0.023014 2 C 2 1.9255 1.100 -0.446795 0.697638 0.373057 3 C 3 1.9255 1.100 -1.739917 0.206570 -0.324542 4 C 4 1.9255 1.100 -2.269011 -1.180721 0.108140 5 H 5 1.4430 1.100 -3.207546 -1.415911 -0.405373 6 H 6 1.4430 1.100 -1.548085 -1.965547 -0.126337 7 H 7 1.4430 1.100 -2.460651 -1.198069 1.186826 8 H 8 1.4430 1.100 -2.510576 0.948861 -0.087174 9 H 9 1.4430 1.100 -1.579371 0.229341 -1.408309 10 Br 10 2.0945 1.100 1.120670 -0.455175 -0.030107 11 H 11 1.4430 1.100 -0.585639 0.650968 1.455736 12 H 12 1.4430 1.100 0.807481 2.489403 0.492561 13 H 13 1.4430 1.100 0.076207 2.208949 -1.101836 14 H 14 1.4430 1.100 -0.925241 2.799304 0.245810 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.46D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/513490/Gau-431.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999835 -0.000177 0.002252 0.018009 Ang= -2.08 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1214. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1214 860. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1214. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 698 461. Error on total polarization charges = 0.00891 SCF Done: E(RB3LYP) = -2729.56858852 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.001045073 0.003286962 0.006495019 2 6 0.015083661 -0.014083087 -0.008416878 3 6 -0.007836309 0.004446640 0.006774949 4 6 -0.003223399 0.000093535 -0.008868248 5 1 -0.000113313 0.000041494 -0.001185312 6 1 -0.001578056 0.001752244 0.001262499 7 1 -0.000264099 -0.000039662 0.000849898 8 1 0.000448957 -0.000280703 -0.002959954 9 1 0.001527740 -0.000220255 -0.000396758 10 35 -0.000403650 0.002149359 0.004271632 11 1 -0.003954225 0.003653219 0.003186370 12 1 0.000462247 -0.000111161 0.000635704 13 1 0.000481510 -0.000133935 -0.001196542 14 1 0.000414009 -0.000554650 -0.000452379 ------------------------------------------------------------------- Cartesian Forces: Max 0.015083661 RMS 0.004506635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011920016 RMS 0.002754546 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.50D-03 DEPred=-7.79D-03 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1117D+00 Trust test= 7.06D-01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00258 0.03237 0.04036 Eigenvalues --- 0.04739 0.04888 0.05438 0.05448 0.05517 Eigenvalues --- 0.05683 0.08707 0.09259 0.12530 0.15020 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16077 Eigenvalues --- 0.16480 0.17711 0.22879 0.23826 0.28488 Eigenvalues --- 0.28519 0.33761 0.34557 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35973 RFO step: Lambda=-2.43146985D-03 EMin= 2.36808129D-03 Quartic linear search produced a step of -0.10651. Iteration 1 RMS(Cart)= 0.04545383 RMS(Int)= 0.00098665 Iteration 2 RMS(Cart)= 0.00135804 RMS(Int)= 0.00031965 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00031965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90559 -0.00558 0.00049 -0.01873 -0.01824 2.88735 R2 2.06814 -0.00066 -0.00089 0.00088 -0.00001 2.06813 R3 2.06754 0.00057 -0.00082 0.00384 0.00302 2.07056 R4 2.06972 0.00079 -0.00106 0.00507 0.00401 2.07373 R5 2.92752 -0.01192 -0.00185 -0.03171 -0.03355 2.89397 R6 3.75503 0.00310 -0.01551 0.05938 0.04386 3.79889 R7 2.06461 0.00020 -0.00051 0.00199 0.00148 2.06609 R8 2.92250 -0.00836 -0.00131 -0.02218 -0.02349 2.89901 R9 2.07117 0.00156 -0.00121 0.00747 0.00626 2.07743 R10 2.07082 0.00069 -0.00117 0.00516 0.00398 2.07480 R11 2.06997 -0.00045 -0.00108 0.00198 0.00090 2.07086 R12 2.06202 0.00261 -0.00024 0.00734 0.00710 2.06912 R13 2.07060 0.00044 -0.00115 0.00445 0.00330 2.07390 A1 1.94687 -0.00091 -0.00386 0.00556 0.00170 1.94857 A2 1.92652 0.00170 -0.00169 0.01531 0.01361 1.94013 A3 1.90300 0.00012 0.00081 -0.00261 -0.00180 1.90120 A4 1.89406 -0.00021 0.00177 -0.00451 -0.00274 1.89132 A5 1.89424 0.00010 0.00175 -0.00676 -0.00502 1.88922 A6 1.89830 -0.00083 0.00131 -0.00769 -0.00638 1.89192 A7 1.95383 0.00274 -0.00460 0.03067 0.02536 1.97920 A8 1.88646 0.00303 0.00258 0.00058 0.00390 1.89036 A9 1.90142 0.00051 0.00098 0.03109 0.03095 1.93237 A10 1.96404 -0.00605 -0.00569 -0.02873 -0.03431 1.92973 A11 1.90352 0.00132 0.00076 0.02073 0.01991 1.92343 A12 1.85097 -0.00163 0.00635 -0.05726 -0.05075 1.80023 A13 2.03078 -0.00724 -0.01280 0.00661 -0.00605 2.02474 A14 1.84909 0.00067 0.00655 -0.01793 -0.01138 1.83771 A15 1.89280 0.00316 0.00190 0.00305 0.00543 1.89823 A16 1.88218 0.00406 0.00303 0.01884 0.02160 1.90378 A17 1.92352 0.00135 -0.00137 0.00244 0.00130 1.92483 A18 1.87877 -0.00180 0.00339 -0.01563 -0.01212 1.86665 A19 1.93326 -0.00177 -0.00241 -0.00331 -0.00568 1.92758 A20 1.93804 0.00026 -0.00292 0.00951 0.00661 1.94464 A21 1.92780 0.00126 -0.00183 0.01240 0.01057 1.93837 A22 1.88695 0.00071 0.00252 -0.00407 -0.00150 1.88546 A23 1.88416 0.00027 0.00282 -0.00633 -0.00348 1.88068 A24 1.89200 -0.00072 0.00198 -0.00910 -0.00713 1.88487 D1 3.11662 0.00230 0.00266 0.03090 0.03379 -3.13277 D2 -0.99390 -0.00138 -0.00568 0.01545 0.00993 -0.98397 D3 1.00995 -0.00144 0.00397 -0.03555 -0.03197 0.97798 D4 -1.05936 0.00259 0.00130 0.03932 0.04084 -1.01852 D5 1.11330 -0.00109 -0.00704 0.02387 0.01698 1.13028 D6 3.11715 -0.00115 0.00260 -0.02714 -0.02492 3.09223 D7 1.02488 0.00268 0.00238 0.03754 0.04014 1.06502 D8 -3.08564 -0.00101 -0.00596 0.02208 0.01628 -3.06936 D9 -1.08179 -0.00107 0.00368 -0.02892 -0.02562 -1.10741 D10 -3.03879 -0.00152 -0.01095 -0.07274 -0.08410 -3.12289 D11 -0.94768 -0.00029 -0.01060 -0.05788 -0.06868 -1.01636 D12 1.06502 -0.00053 -0.00190 -0.08354 -0.08582 0.97920 D13 1.11557 -0.00307 -0.00728 -0.07513 -0.08226 1.03331 D14 -3.07650 -0.00184 -0.00693 -0.06027 -0.06684 3.13984 D15 -1.06380 -0.00208 0.00177 -0.08594 -0.08399 -1.14779 D16 -0.93334 0.00176 -0.01213 -0.00018 -0.01228 -0.94562 D17 1.15777 0.00299 -0.01178 0.01469 0.00314 1.16091 D18 -3.11272 0.00275 -0.00308 -0.01098 -0.01401 -3.12672 D19 3.09541 -0.00008 0.00492 0.00702 0.01203 3.10743 D20 -1.09089 -0.00020 0.00465 0.00600 0.01072 -1.08017 D21 1.00873 -0.00010 0.00410 0.00903 0.01322 1.02195 D22 1.02221 0.00066 0.00266 0.01188 0.01458 1.03679 D23 3.11910 0.00055 0.00240 0.01085 0.01327 3.13236 D24 -1.06447 0.00065 0.00184 0.01389 0.01577 -1.04870 D25 -1.02413 -0.00027 -0.00246 0.01837 0.01580 -1.00833 D26 1.07276 -0.00039 -0.00272 0.01734 0.01449 1.08725 D27 -3.11081 -0.00029 -0.00328 0.02038 0.01699 -3.09382 Item Value Threshold Converged? Maximum Force 0.011920 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.161679 0.001800 NO RMS Displacement 0.045773 0.001200 NO Predicted change in Energy=-1.334368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001872 0.000401 -0.031327 2 6 0 0.009631 0.000649 1.496571 3 6 0 1.418094 0.016037 2.097614 4 6 0 1.496087 -0.008741 3.629521 5 1 0 2.540930 -0.030420 3.959261 6 1 0 1.020467 0.874432 4.068459 7 1 0 0.998530 -0.898751 4.035397 8 1 0 1.913671 -0.880217 1.698039 9 1 0 1.961001 0.884877 1.702851 10 35 0 -1.047198 1.587796 2.133224 11 1 0 -0.557993 -0.848607 1.886355 12 1 0 -1.017399 -0.001757 -0.429832 13 1 0 0.526425 0.876017 -0.429676 14 1 0 0.512812 -0.902190 -0.389791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527918 0.000000 3 C 2.557014 1.531423 0.000000 4 C 3.954057 2.599830 1.534091 0.000000 5 H 4.729965 3.531754 2.174546 1.095854 0.000000 6 H 4.313898 2.898258 2.186134 1.094933 1.772707 7 H 4.282528 2.869230 2.183546 1.097458 1.771664 8 H 2.724183 2.107577 1.099331 2.159738 2.495744 9 H 2.761858 2.152268 1.097939 2.174110 2.503093 10 Br 2.881953 2.010287 2.923929 3.355016 4.339090 11 H 2.170661 1.093327 2.167293 2.821922 3.817027 12 H 1.094405 2.183076 3.509975 4.774516 5.650368 13 H 1.095692 2.178020 2.814575 4.266160 4.913515 14 H 1.097373 2.150969 2.801760 4.233195 4.877243 6 7 8 9 10 6 H 0.000000 7 H 1.773627 0.000000 8 H 3.081477 2.510193 0.000000 9 H 2.545745 3.090057 1.765735 0.000000 10 Br 2.920490 3.739810 3.879075 3.119067 0.000000 11 H 3.197183 2.653989 2.479029 3.063327 2.497264 12 H 5.015498 4.980646 3.727022 3.768995 3.016093 13 H 4.525185 4.827997 3.088038 2.570167 3.090530 14 H 4.825981 4.451766 2.514343 3.109664 3.872888 11 12 13 14 11 H 0.000000 12 H 2.508571 0.000000 13 H 3.084524 1.775916 0.000000 14 H 2.516015 1.775930 1.778706 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143735 2.157547 -0.035687 2 6 0 -0.479597 0.725696 0.378476 3 6 0 -1.738690 0.176271 -0.298335 4 6 0 -2.145881 -1.249654 0.094565 5 1 0 -3.073006 -1.536863 -0.414206 6 1 0 -1.371992 -1.975418 -0.176064 7 1 0 -2.319656 -1.326497 1.175450 8 1 0 -2.544371 0.869978 -0.018732 9 1 0 -1.615561 0.250699 -1.386806 10 35 0 1.107255 -0.438730 -0.030508 11 1 0 -0.570944 0.648768 1.465262 12 1 0 0.764497 2.517857 0.457276 13 1 0 -0.001288 2.232723 -1.119476 14 1 0 -0.974174 2.815145 0.250952 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7741083 2.2263973 1.4843247 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted basis functions of A symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 336.9472726567 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.143735 2.157547 -0.035687 2 C 2 1.9255 1.100 -0.479597 0.725696 0.378476 3 C 3 1.9255 1.100 -1.738690 0.176271 -0.298335 4 C 4 1.9255 1.100 -2.145881 -1.249654 0.094565 5 H 5 1.4430 1.100 -3.073006 -1.536863 -0.414206 6 H 6 1.4430 1.100 -1.371992 -1.975418 -0.176064 7 H 7 1.4430 1.100 -2.319656 -1.326497 1.175450 8 H 8 1.4430 1.100 -2.544371 0.869978 -0.018732 9 H 9 1.4430 1.100 -1.615561 0.250699 -1.386806 10 Br 10 2.0945 1.100 1.107255 -0.438730 -0.030508 11 H 11 1.4430 1.100 -0.570944 0.648768 1.465262 12 H 12 1.4430 1.100 0.764497 2.517857 0.457276 13 H 13 1.4430 1.100 -0.001288 2.232723 -1.119476 14 H 14 1.4430 1.100 -0.974174 2.815145 0.250952 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.45D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/513490/Gau-431.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.000971 -0.001809 -0.013584 Ang= -1.57 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 4553472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 519. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 682 522. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 519. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 740 364. Error on total polarization charges = 0.00891 SCF Done: E(RB3LYP) = -2729.57011762 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000739593 0.000965042 0.002474671 2 6 0.004144018 -0.005316798 -0.002627037 3 6 -0.002348344 0.002427621 0.000776214 4 6 -0.000844242 -0.000890250 -0.001254568 5 1 -0.000353951 -0.000116254 -0.000514466 6 1 -0.000081891 -0.000181435 -0.000666091 7 1 0.000058270 0.000485642 -0.000171316 8 1 0.000951845 0.000380203 -0.000407886 9 1 0.000304179 -0.000640497 0.000222440 10 35 -0.000770827 0.001780603 0.000789996 11 1 -0.000928348 0.001790666 0.000222287 12 1 0.000487969 -0.000282823 0.000717208 13 1 0.000024539 -0.000560842 0.000474671 14 1 0.000096377 0.000159122 -0.000036123 ------------------------------------------------------------------- Cartesian Forces: Max 0.005316798 RMS 0.001446462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003631529 RMS 0.000913006 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.53D-03 DEPred=-1.33D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 8.4853D-01 7.2352D-01 Trust test= 1.15D+00 RLast= 2.41D-01 DXMaxT set to 7.24D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00284 0.03181 0.03557 Eigenvalues --- 0.04776 0.04952 0.05361 0.05391 0.05501 Eigenvalues --- 0.05661 0.08825 0.09832 0.12568 0.13990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16101 Eigenvalues --- 0.16332 0.17945 0.22837 0.23686 0.28081 Eigenvalues --- 0.28524 0.30324 0.34717 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34964 Eigenvalues --- 0.35253 RFO step: Lambda=-5.46927041D-04 EMin= 2.36795099D-03 Quartic linear search produced a step of 0.21208. Iteration 1 RMS(Cart)= 0.05186464 RMS(Int)= 0.00096644 Iteration 2 RMS(Cart)= 0.00146541 RMS(Int)= 0.00012457 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00012457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88735 -0.00363 -0.00387 -0.01479 -0.01866 2.86869 R2 2.06813 -0.00071 -0.00000 -0.00246 -0.00246 2.06567 R3 2.07056 -0.00061 0.00064 -0.00224 -0.00160 2.06895 R4 2.07373 -0.00007 0.00085 -0.00038 0.00047 2.07420 R5 2.89397 -0.00290 -0.00712 -0.01071 -0.01783 2.87614 R6 3.79889 0.00206 0.00930 0.01289 0.02219 3.82108 R7 2.06609 -0.00083 0.00031 -0.00296 -0.00265 2.06344 R8 2.89901 -0.00266 -0.00498 -0.01019 -0.01518 2.88384 R9 2.07743 0.00027 0.00133 0.00073 0.00205 2.07949 R10 2.07480 -0.00044 0.00084 -0.00165 -0.00080 2.07400 R11 2.07086 -0.00049 0.00019 -0.00169 -0.00150 2.06936 R12 2.06912 -0.00038 0.00151 -0.00166 -0.00016 2.06896 R13 2.07390 -0.00049 0.00070 -0.00179 -0.00109 2.07280 A1 1.94857 -0.00062 0.00036 -0.00424 -0.00388 1.94469 A2 1.94013 -0.00027 0.00289 -0.00255 0.00033 1.94046 A3 1.90120 0.00020 -0.00038 0.00108 0.00069 1.90189 A4 1.89132 0.00057 -0.00058 0.00541 0.00482 1.89615 A5 1.88922 0.00018 -0.00106 0.00125 0.00019 1.88941 A6 1.89192 -0.00004 -0.00135 -0.00079 -0.00214 1.88978 A7 1.97920 0.00055 0.00538 0.00283 0.00782 1.98702 A8 1.89036 0.00014 0.00083 -0.00449 -0.00352 1.88684 A9 1.93237 -0.00019 0.00656 0.00512 0.01112 1.94349 A10 1.92973 -0.00098 -0.00728 -0.01015 -0.01734 1.91239 A11 1.92343 0.00066 0.00422 0.01270 0.01634 1.93977 A12 1.80023 -0.00028 -0.01076 -0.00739 -0.01800 1.78222 A13 2.02474 -0.00262 -0.00128 -0.01267 -0.01392 2.01082 A14 1.83771 0.00107 -0.00241 0.00758 0.00518 1.84289 A15 1.89823 0.00111 0.00115 0.00831 0.00947 1.90770 A16 1.90378 0.00053 0.00458 -0.00063 0.00396 1.90774 A17 1.92483 0.00078 0.00028 0.00406 0.00437 1.92919 A18 1.86665 -0.00078 -0.00257 -0.00642 -0.00902 1.85763 A19 1.92758 -0.00038 -0.00120 -0.00196 -0.00317 1.92441 A20 1.94464 -0.00076 0.00140 -0.00670 -0.00531 1.93933 A21 1.93837 0.00021 0.00224 0.00128 0.00353 1.94190 A22 1.88546 0.00058 -0.00032 0.00413 0.00381 1.88927 A23 1.88068 0.00020 -0.00074 0.00286 0.00213 1.88281 A24 1.88487 0.00021 -0.00151 0.00083 -0.00069 1.88418 D1 -3.13277 0.00056 0.00717 -0.00551 0.00175 -3.13102 D2 -0.98397 -0.00022 0.00211 -0.01991 -0.01778 -1.00175 D3 0.97798 -0.00058 -0.00678 -0.02850 -0.03540 0.94258 D4 -1.01852 0.00068 0.00866 -0.00330 0.00546 -1.01306 D5 1.13028 -0.00011 0.00360 -0.01770 -0.01407 1.11621 D6 3.09223 -0.00046 -0.00528 -0.02629 -0.03169 3.06054 D7 1.06502 0.00059 0.00851 -0.00514 0.00346 1.06848 D8 -3.06936 -0.00019 0.00345 -0.01954 -0.01607 -3.08543 D9 -1.10741 -0.00055 -0.00543 -0.02813 -0.03368 -1.14109 D10 -3.12289 -0.00001 -0.01784 0.09781 0.07985 -3.04304 D11 -1.01636 -0.00015 -0.01457 0.09484 0.08015 -0.93620 D12 0.97920 -0.00000 -0.01820 0.09500 0.07669 1.05589 D13 1.03331 0.00015 -0.01745 0.10918 0.09174 1.12505 D14 3.13984 0.00001 -0.01418 0.10622 0.09204 -3.05130 D15 -1.14779 0.00015 -0.01781 0.10637 0.08858 -1.05921 D16 -0.94562 0.00066 -0.00260 0.11662 0.11411 -0.83151 D17 1.16091 0.00052 0.00067 0.11365 0.11441 1.27532 D18 -3.12672 0.00067 -0.00297 0.11380 0.11095 -3.01577 D19 3.10743 -0.00001 0.00255 -0.01988 -0.01734 3.09010 D20 -1.08017 -0.00004 0.00227 -0.02040 -0.01813 -1.09830 D21 1.02195 -0.00014 0.00280 -0.02301 -0.02021 1.00174 D22 1.03679 -0.00006 0.00309 -0.02085 -0.01776 1.01903 D23 3.13236 -0.00009 0.00281 -0.02137 -0.01855 3.11381 D24 -1.04870 -0.00020 0.00335 -0.02399 -0.02063 -1.06933 D25 -1.00833 0.00012 0.00335 -0.01504 -0.01170 -1.02003 D26 1.08725 0.00009 0.00307 -0.01556 -0.01249 1.07476 D27 -3.09382 -0.00002 0.00360 -0.01817 -0.01457 -3.10839 Item Value Threshold Converged? Maximum Force 0.003632 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.137782 0.001800 NO RMS Displacement 0.051879 0.001200 NO Predicted change in Energy=-3.317572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001093 -0.027465 -0.017811 2 6 0 0.022505 0.017205 1.499425 3 6 0 1.422975 0.052684 2.094295 4 6 0 1.485178 -0.037903 3.616394 5 1 0 2.527086 -0.058016 3.952814 6 1 0 0.990744 0.820233 4.083118 7 1 0 0.995981 -0.949458 3.980948 8 1 0 1.952014 -0.807306 1.656742 9 1 0 1.944794 0.951038 1.740453 10 35 0 -1.007859 1.652037 2.094637 11 1 0 -0.567578 -0.794687 1.929468 12 1 0 -1.022019 -0.041161 -0.402428 13 1 0 0.524559 0.833371 -0.446326 14 1 0 0.507456 -0.941046 -0.355062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518045 0.000000 3 C 2.547384 1.521987 0.000000 4 C 3.925566 2.573714 1.526060 0.000000 5 H 4.706107 3.506808 2.164581 1.095059 0.000000 6 H 4.302978 2.873640 2.175172 1.094849 1.774443 7 H 4.222553 2.835498 2.178548 1.096880 1.771932 8 H 2.686703 2.104179 1.100417 2.156421 2.482759 9 H 2.797666 2.150659 1.097515 2.169886 2.500359 10 Br 2.881172 2.022029 2.909791 3.374444 4.344300 11 H 2.168850 1.091926 2.169679 2.762653 3.770088 12 H 1.093103 2.170595 3.495773 4.736768 5.618235 13 H 1.094843 2.168901 2.805598 4.264692 4.914990 14 H 1.097621 2.143022 2.797325 4.188564 4.839055 6 7 8 9 10 6 H 0.000000 7 H 1.772645 0.000000 8 H 3.075748 2.517169 0.000000 9 H 2.532865 3.087386 1.760350 0.000000 10 Br 2.939450 3.786993 3.873108 3.055325 0.000000 11 H 3.110392 2.584036 2.534340 3.065174 2.491502 12 H 4.991326 4.910327 3.697570 3.791883 3.017028 13 H 4.553391 4.795986 3.025284 2.610156 3.078151 14 H 4.799283 4.363452 2.480320 3.168139 3.875730 11 12 13 14 11 H 0.000000 12 H 2.492399 0.000000 13 H 3.080216 1.777256 0.000000 14 H 2.529070 1.775198 1.776845 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177766 2.146603 -0.015702 2 6 0 -0.501852 0.715156 0.372097 3 6 0 -1.718705 0.144579 -0.342155 4 6 0 -2.153490 -1.242749 0.121681 5 1 0 -3.062128 -1.551469 -0.405789 6 1 0 -1.374079 -1.986320 -0.074061 7 1 0 -2.368465 -1.253334 1.197236 8 1 0 -2.532920 0.861536 -0.157911 9 1 0 -1.539412 0.149861 -1.424913 10 35 0 1.117333 -0.427041 -0.030676 11 1 0 -0.594437 0.607778 1.454779 12 1 0 0.707241 2.512425 0.511376 13 1 0 -0.004867 2.235057 -1.093182 14 1 0 -1.026723 2.789353 0.250598 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8223469 2.2072848 1.4870785 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted basis functions of A symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 337.2181794510 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.177766 2.146603 -0.015702 2 C 2 1.9255 1.100 -0.501852 0.715156 0.372097 3 C 3 1.9255 1.100 -1.718705 0.144579 -0.342155 4 C 4 1.9255 1.100 -2.153490 -1.242749 0.121681 5 H 5 1.4430 1.100 -3.062128 -1.551469 -0.405789 6 H 6 1.4430 1.100 -1.374079 -1.986320 -0.074061 7 H 7 1.4430 1.100 -2.368465 -1.253334 1.197236 8 H 8 1.4430 1.100 -2.532920 0.861536 -0.157911 9 H 9 1.4430 1.100 -1.539412 0.149861 -1.424913 10 Br 10 2.0945 1.100 1.117333 -0.427041 -0.030676 11 H 11 1.4430 1.100 -0.594437 0.607778 1.454779 12 H 12 1.4430 1.100 0.707241 2.512425 0.511376 13 H 13 1.4430 1.100 -0.004867 2.235057 -1.093182 14 H 14 1.4430 1.100 -1.026723 2.789353 0.250598 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.45D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/513490/Gau-431.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 0.002331 0.002682 -0.004399 Ang= 0.65 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 4392300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1203 66. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 806 354. Error on total polarization charges = 0.00891 SCF Done: E(RB3LYP) = -2729.57036231 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000871129 0.000166681 -0.000942269 2 6 0.000179727 -0.000695924 -0.000241009 3 6 0.000595271 -0.000617948 -0.001057842 4 6 0.000459549 0.000197521 0.001785649 5 1 -0.000112088 0.000066978 0.000573109 6 1 0.000082514 -0.000050192 0.000001974 7 1 0.000090205 0.000064073 -0.000242829 8 1 0.000453079 0.000144037 0.000292919 9 1 -0.000231398 -0.000279745 -0.000113223 10 35 -0.000759148 0.001023282 0.000479059 11 1 0.000175778 0.000040059 -0.000124626 12 1 -0.000029889 0.000034857 -0.000349598 13 1 0.000054711 -0.000147669 -0.000014809 14 1 -0.000087182 0.000053990 -0.000046507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785649 RMS 0.000499730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114248 RMS 0.000509695 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.45D-04 DEPred=-3.32D-04 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 1.2168D+00 9.0855D-01 Trust test= 7.38D-01 RLast= 3.03D-01 DXMaxT set to 9.09D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00362 0.02742 0.03400 Eigenvalues --- 0.04783 0.04953 0.05367 0.05421 0.05513 Eigenvalues --- 0.05672 0.08724 0.10028 0.12346 0.12864 Eigenvalues --- 0.16000 0.16000 0.16015 0.16032 0.16178 Eigenvalues --- 0.16332 0.18014 0.22687 0.23982 0.28420 Eigenvalues --- 0.29027 0.34031 0.34704 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34835 0.35091 Eigenvalues --- 0.35948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.04498409D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74211 0.25789 Iteration 1 RMS(Cart)= 0.01746279 RMS(Int)= 0.00011113 Iteration 2 RMS(Cart)= 0.00015410 RMS(Int)= 0.00001389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86869 0.00136 0.00481 -0.00327 0.00154 2.87023 R2 2.06567 0.00015 0.00063 -0.00039 0.00025 2.06591 R3 2.06895 -0.00009 0.00041 -0.00068 -0.00027 2.06869 R4 2.07420 -0.00007 -0.00012 0.00023 0.00011 2.07431 R5 2.87614 0.00171 0.00460 -0.00112 0.00348 2.87962 R6 3.82108 0.00136 -0.00572 0.01873 0.01300 3.83408 R7 2.06344 -0.00017 0.00068 -0.00138 -0.00069 2.06275 R8 2.88384 0.00211 0.00391 0.00091 0.00482 2.88866 R9 2.07949 -0.00001 -0.00053 0.00102 0.00049 2.07998 R10 2.07400 -0.00030 0.00021 -0.00082 -0.00061 2.07339 R11 2.06936 0.00007 0.00039 -0.00017 0.00022 2.06958 R12 2.06896 -0.00008 0.00004 -0.00028 -0.00024 2.06873 R13 2.07280 -0.00018 0.00028 -0.00062 -0.00034 2.07247 A1 1.94469 0.00045 0.00100 0.00212 0.00312 1.94780 A2 1.94046 -0.00003 -0.00009 0.00013 0.00004 1.94051 A3 1.90189 0.00001 -0.00018 -0.00007 -0.00025 1.90164 A4 1.89615 -0.00018 -0.00124 0.00097 -0.00027 1.89588 A5 1.88941 -0.00020 -0.00005 -0.00114 -0.00119 1.88822 A6 1.88978 -0.00008 0.00055 -0.00217 -0.00162 1.88816 A7 1.98702 0.00140 -0.00202 0.00997 0.00800 1.99502 A8 1.88684 -0.00043 0.00091 -0.00346 -0.00256 1.88428 A9 1.94349 -0.00043 -0.00287 0.00273 -0.00008 1.94341 A10 1.91239 -0.00041 0.00447 -0.00651 -0.00205 1.91034 A11 1.93977 -0.00048 -0.00421 0.00452 0.00035 1.94013 A12 1.78222 0.00019 0.00464 -0.00998 -0.00538 1.77684 A13 2.01082 -0.00011 0.00359 -0.00263 0.00094 2.01176 A14 1.84289 0.00053 -0.00133 0.00709 0.00575 1.84864 A15 1.90770 -0.00025 -0.00244 -0.00085 -0.00329 1.90441 A16 1.90774 -0.00018 -0.00102 0.00160 0.00056 1.90830 A17 1.92919 0.00013 -0.00113 0.00011 -0.00103 1.92816 A18 1.85763 -0.00010 0.00233 -0.00531 -0.00297 1.85466 A19 1.92441 0.00089 0.00082 0.00466 0.00547 1.92989 A20 1.93933 -0.00004 0.00137 -0.00196 -0.00059 1.93874 A21 1.94190 -0.00043 -0.00091 -0.00087 -0.00178 1.94012 A22 1.88927 -0.00037 -0.00098 -0.00054 -0.00152 1.88775 A23 1.88281 -0.00019 -0.00055 -0.00042 -0.00097 1.88184 A24 1.88418 0.00013 0.00018 -0.00094 -0.00076 1.88341 D1 -3.13102 0.00005 -0.00045 0.01566 0.01520 -3.11582 D2 -1.00175 0.00014 0.00459 0.01143 0.01601 -0.98574 D3 0.94258 -0.00008 0.00913 -0.00094 0.00820 0.95079 D4 -1.01306 0.00012 -0.00141 0.01846 0.01705 -0.99602 D5 1.11621 0.00021 0.00363 0.01423 0.01786 1.13406 D6 3.06054 -0.00002 0.00817 0.00187 0.01005 3.07059 D7 1.06848 0.00001 -0.00089 0.01582 0.01492 1.08340 D8 -3.08543 0.00010 0.00414 0.01159 0.01573 -3.06970 D9 -1.14109 -0.00012 0.00869 -0.00078 0.00792 -1.13318 D10 -3.04304 -0.00019 -0.02059 -0.01014 -0.03073 -3.07376 D11 -0.93620 -0.00010 -0.02067 -0.00466 -0.02531 -0.96152 D12 1.05589 -0.00007 -0.01978 -0.00759 -0.02736 1.02853 D13 1.12505 -0.00029 -0.02366 -0.00773 -0.03138 1.09367 D14 -3.05130 -0.00021 -0.02374 -0.00225 -0.02597 -3.07727 D15 -1.05921 -0.00018 -0.02284 -0.00517 -0.02802 -1.08723 D16 -0.83151 -0.00003 -0.02943 0.00547 -0.02398 -0.85549 D17 1.27532 0.00005 -0.02951 0.01095 -0.01857 1.25675 D18 -3.01577 0.00008 -0.02861 0.00803 -0.02061 -3.03639 D19 3.09010 0.00028 0.00447 0.00688 0.01135 3.10145 D20 -1.09830 0.00037 0.00468 0.00800 0.01268 -1.08563 D21 1.00174 0.00022 0.00521 0.00490 0.01011 1.01185 D22 1.01903 -0.00019 0.00458 -0.00167 0.00291 1.02193 D23 3.11381 -0.00011 0.00478 -0.00055 0.00423 3.11805 D24 -1.06933 -0.00026 0.00532 -0.00365 0.00167 -1.06766 D25 -1.02003 -0.00004 0.00302 0.00377 0.00678 -1.01324 D26 1.07476 0.00005 0.00322 0.00489 0.00811 1.08287 D27 -3.10839 -0.00010 0.00376 0.00179 0.00555 -3.10284 Item Value Threshold Converged? Maximum Force 0.002114 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.044182 0.001800 NO RMS Displacement 0.017439 0.001200 NO Predicted change in Energy=-5.272248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002818 -0.019831 -0.023392 2 6 0 0.026979 0.005250 1.494969 3 6 0 1.427561 0.039507 2.094347 4 6 0 1.486025 -0.028509 3.620327 5 1 0 2.525309 -0.039721 3.965543 6 1 0 0.985626 0.833849 4.072385 7 1 0 0.998036 -0.936329 3.995139 8 1 0 1.958670 -0.826292 1.670308 9 1 0 1.952792 0.931045 1.729492 10 35 0 -1.013112 1.633455 2.114354 11 1 0 -0.562622 -0.810418 1.917530 12 1 0 -1.026940 -0.017781 -0.405924 13 1 0 0.529132 0.839657 -0.443725 14 1 0 0.492294 -0.934355 -0.374686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518861 0.000000 3 C 2.556232 1.523830 0.000000 4 C 3.936168 2.578197 1.528613 0.000000 5 H 4.722649 3.513888 2.170875 1.095176 0.000000 6 H 4.298974 2.872047 2.176906 1.094722 1.773461 7 H 4.241493 2.842599 2.179393 1.096701 1.771255 8 H 2.714117 2.110364 1.100679 2.159266 2.491561 9 H 2.793058 2.149617 1.097191 2.171146 2.504014 10 Br 2.885135 2.028910 2.915125 3.357940 4.329761 11 H 2.169237 1.091559 2.171282 2.776302 3.784659 12 H 1.093235 2.173631 3.504171 4.746136 5.632821 13 H 1.094701 2.169546 2.808776 4.264490 4.919315 14 H 1.097678 2.143592 2.814118 4.215233 4.875562 6 7 8 9 10 6 H 0.000000 7 H 1.771906 0.000000 8 H 3.077801 2.517889 0.000000 9 H 2.536534 3.087361 1.758343 0.000000 10 Br 2.910018 3.766411 3.883171 3.072146 0.000000 11 H 3.121552 2.601531 2.533434 3.065185 2.492828 12 H 4.983066 4.930884 3.725359 3.786697 3.013067 13 H 4.539126 4.803905 3.047638 2.599621 3.090695 14 H 4.811067 4.398994 2.518717 3.168648 3.880105 11 12 13 14 11 H 0.000000 12 H 2.498460 0.000000 13 H 3.080617 1.777074 0.000000 14 H 2.526355 1.774586 1.775737 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171949 2.153732 -0.020177 2 6 0 -0.505072 0.725040 0.373276 3 6 0 -1.727340 0.149174 -0.331350 4 6 0 -2.137715 -1.253703 0.116072 5 1 0 -3.044251 -1.574951 -0.407764 6 1 0 -1.346749 -1.980958 -0.093426 7 1 0 -2.344630 -1.281175 1.192727 8 1 0 -2.550656 0.851379 -0.129973 9 1 0 -1.561408 0.173022 -1.415658 10 35 0 1.114041 -0.428926 -0.030842 11 1 0 -0.589057 0.620487 1.456565 12 1 0 0.725284 2.513085 0.490705 13 1 0 -0.017720 2.240800 -1.100457 14 1 0 -1.009790 2.805275 0.259840 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7908408 2.2193031 1.4865969 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted basis functions of A symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 336.9431541266 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.171949 2.153732 -0.020177 2 C 2 1.9255 1.100 -0.505072 0.725040 0.373276 3 C 3 1.9255 1.100 -1.727340 0.149174 -0.331350 4 C 4 1.9255 1.100 -2.137715 -1.253703 0.116072 5 H 5 1.4430 1.100 -3.044251 -1.574951 -0.407764 6 H 6 1.4430 1.100 -1.346749 -1.980958 -0.093426 7 H 7 1.4430 1.100 -2.344630 -1.281175 1.192727 8 H 8 1.4430 1.100 -2.550656 0.851379 -0.129973 9 H 9 1.4430 1.100 -1.561408 0.173022 -1.415658 10 Br 10 2.0945 1.100 1.114041 -0.428926 -0.030842 11 H 11 1.4430 1.100 -0.589057 0.620487 1.456565 12 H 12 1.4430 1.100 0.725284 2.513085 0.490705 13 H 13 1.4430 1.100 -0.017720 2.240800 -1.100457 14 H 14 1.4430 1.100 -1.009790 2.805275 0.259840 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.45D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/513490/Gau-431.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000390 -0.000884 -0.000410 Ang= -0.12 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 655 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1198. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 799 655. Error on total polarization charges = 0.00890 SCF Done: E(RB3LYP) = -2729.57040592 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000063200 0.000030583 -0.000445756 2 6 -0.000403474 -0.000049256 0.000552943 3 6 0.000497046 0.000072518 -0.000790701 4 6 -0.000040571 -0.000105907 0.000929542 5 1 -0.000034244 -0.000014539 -0.000097169 6 1 0.000103278 -0.000057878 -0.000121271 7 1 0.000004308 -0.000048955 -0.000133173 8 1 -0.000201777 0.000040953 0.000153603 9 1 -0.000099148 0.000071838 0.000002273 10 35 -0.000069717 0.000218039 -0.000174698 11 1 0.000118810 -0.000157064 -0.000041221 12 1 0.000016547 -0.000029024 0.000108639 13 1 0.000012023 0.000036588 0.000004416 14 1 0.000033719 -0.000007896 0.000052574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929542 RMS 0.000254085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585276 RMS 0.000129636 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.36D-05 DEPred=-5.27D-05 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 1.5280D+00 2.8305D-01 Trust test= 8.27D-01 RLast= 9.44D-02 DXMaxT set to 9.09D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00238 0.00400 0.02992 0.03660 Eigenvalues --- 0.04775 0.05076 0.05342 0.05442 0.05482 Eigenvalues --- 0.05677 0.08706 0.10142 0.12406 0.12568 Eigenvalues --- 0.15825 0.16000 0.16001 0.16022 0.16089 Eigenvalues --- 0.16564 0.18057 0.22821 0.23671 0.28418 Eigenvalues --- 0.28673 0.32591 0.34708 0.34797 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34873 0.34999 Eigenvalues --- 0.35322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.00193565D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77022 0.24658 -0.01680 Iteration 1 RMS(Cart)= 0.00526321 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87023 0.00027 -0.00067 0.00217 0.00150 2.87173 R2 2.06591 -0.00005 -0.00010 -0.00002 -0.00012 2.06580 R3 2.06869 0.00003 0.00003 0.00004 0.00007 2.06876 R4 2.07431 0.00000 -0.00002 -0.00007 -0.00009 2.07422 R5 2.87962 0.00019 -0.00110 0.00183 0.00073 2.88035 R6 3.83408 0.00016 -0.00261 0.00163 -0.00099 3.83310 R7 2.06275 0.00004 0.00011 0.00001 0.00013 2.06287 R8 2.88866 0.00059 -0.00136 0.00342 0.00205 2.89071 R9 2.07998 -0.00019 -0.00008 -0.00049 -0.00057 2.07941 R10 2.07339 0.00001 0.00013 -0.00020 -0.00007 2.07332 R11 2.06958 -0.00006 -0.00008 -0.00012 -0.00020 2.06938 R12 2.06873 -0.00014 0.00005 -0.00030 -0.00025 2.06848 R13 2.07247 -0.00001 0.00006 -0.00015 -0.00009 2.07237 A1 1.94780 -0.00013 -0.00078 -0.00004 -0.00082 1.94698 A2 1.94051 0.00002 -0.00000 0.00015 0.00015 1.94065 A3 1.90164 -0.00006 0.00007 -0.00038 -0.00031 1.90133 A4 1.89588 0.00007 0.00014 0.00021 0.00036 1.89623 A5 1.88822 0.00008 0.00028 0.00007 0.00035 1.88857 A6 1.88816 0.00003 0.00034 -0.00001 0.00032 1.88848 A7 1.99502 -0.00022 -0.00171 0.00027 -0.00144 1.99358 A8 1.88428 -0.00017 0.00053 -0.00117 -0.00064 1.88364 A9 1.94341 0.00008 0.00020 -0.00037 -0.00017 1.94324 A10 1.91034 0.00027 0.00018 0.00034 0.00052 1.91086 A11 1.94013 -0.00001 0.00019 -0.00072 -0.00053 1.93960 A12 1.77684 0.00010 0.00093 0.00181 0.00275 1.77959 A13 2.01176 0.00009 -0.00045 -0.00060 -0.00104 2.01072 A14 1.84864 -0.00006 -0.00123 0.00068 -0.00056 1.84808 A15 1.90441 -0.00007 0.00092 -0.00079 0.00012 1.90453 A16 1.90830 -0.00013 -0.00006 -0.00092 -0.00098 1.90732 A17 1.92816 0.00007 0.00031 0.00072 0.00103 1.92919 A18 1.85466 0.00009 0.00053 0.00105 0.00158 1.85624 A19 1.92989 -0.00009 -0.00131 0.00078 -0.00054 1.92935 A20 1.93874 -0.00004 0.00005 -0.00017 -0.00013 1.93861 A21 1.94012 -0.00016 0.00047 -0.00161 -0.00115 1.93898 A22 1.88775 0.00006 0.00041 -0.00003 0.00038 1.88813 A23 1.88184 0.00010 0.00026 0.00020 0.00046 1.88230 A24 1.88341 0.00013 0.00016 0.00089 0.00106 1.88447 D1 -3.11582 -0.00009 -0.00346 0.00031 -0.00316 -3.11898 D2 -0.98574 -0.00002 -0.00398 0.00006 -0.00391 -0.98965 D3 0.95079 0.00004 -0.00248 0.00138 -0.00110 0.94969 D4 -0.99602 -0.00008 -0.00383 0.00065 -0.00317 -0.99919 D5 1.13406 -0.00001 -0.00434 0.00041 -0.00393 1.13014 D6 3.07059 0.00005 -0.00284 0.00173 -0.00111 3.06948 D7 1.08340 -0.00007 -0.00337 0.00049 -0.00288 1.08052 D8 -3.06970 0.00000 -0.00388 0.00025 -0.00364 -3.07334 D9 -1.13318 0.00006 -0.00239 0.00157 -0.00082 -1.13400 D10 -3.07376 0.00010 0.00840 0.00082 0.00922 -3.06454 D11 -0.96152 -0.00005 0.00716 -0.00023 0.00693 -0.95458 D12 1.02853 -0.00000 0.00758 0.00096 0.00853 1.03706 D13 1.09367 0.00028 0.00875 0.00190 0.01065 1.10431 D14 -3.07727 0.00013 0.00751 0.00085 0.00836 -3.06891 D15 -1.08723 0.00017 0.00793 0.00203 0.00996 -1.07727 D16 -0.85549 0.00002 0.00743 -0.00008 0.00735 -0.84814 D17 1.25675 -0.00013 0.00619 -0.00113 0.00506 1.26181 D18 -3.03639 -0.00009 0.00660 0.00006 0.00666 -3.02973 D19 3.10145 -0.00007 -0.00290 0.00063 -0.00227 3.09917 D20 -1.08563 -0.00007 -0.00322 0.00099 -0.00223 -1.08785 D21 1.01185 -0.00003 -0.00266 0.00092 -0.00175 1.01011 D22 1.02193 0.00004 -0.00097 0.00083 -0.00014 1.02179 D23 3.11805 0.00004 -0.00128 0.00119 -0.00010 3.11795 D24 -1.06766 0.00008 -0.00073 0.00112 0.00039 -1.06727 D25 -1.01324 -0.00003 -0.00176 -0.00031 -0.00206 -1.01531 D26 1.08287 -0.00003 -0.00207 0.00005 -0.00202 1.08085 D27 -3.10284 0.00000 -0.00152 -0.00002 -0.00154 -3.10438 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.014288 0.001800 NO RMS Displacement 0.005265 0.001200 NO Predicted change in Energy=-5.011091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002904 -0.022180 -0.023047 2 6 0 0.026078 0.008633 1.496018 3 6 0 1.427574 0.043576 2.094198 4 6 0 1.486307 -0.031544 3.620924 5 1 0 2.525727 -0.044156 3.965347 6 1 0 0.985827 0.828558 4.076857 7 1 0 0.998738 -0.941725 3.990371 8 1 0 1.958964 -0.820207 1.667195 9 1 0 1.950540 0.937671 1.732471 10 35 0 -1.011288 1.641016 2.107207 11 1 0 -0.563060 -0.806110 1.921173 12 1 0 -1.027090 -0.023623 -0.405234 13 1 0 0.527481 0.836804 -0.446473 14 1 0 0.494036 -0.937185 -0.370341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519653 0.000000 3 C 2.556035 1.524214 0.000000 4 C 3.936542 2.578586 1.529700 0.000000 5 H 4.722472 3.514060 2.171367 1.095071 0.000000 6 H 4.302389 2.872999 2.177675 1.094591 1.773515 7 H 4.237496 2.840959 2.179493 1.096652 1.771426 8 H 2.709740 2.110053 1.100377 2.159271 2.490979 9 H 2.796266 2.150017 1.097154 2.172819 2.506105 10 Br 2.884621 2.028387 2.915481 3.365527 4.336238 11 H 2.169864 1.091626 2.171296 2.772907 3.781511 12 H 1.093172 2.173698 3.503862 4.746280 5.632487 13 H 1.094738 2.170378 2.809695 4.268148 4.922726 14 H 1.097632 2.144027 2.811999 4.211293 4.870674 6 7 8 9 10 6 H 0.000000 7 H 1.772442 0.000000 8 H 3.077643 2.516733 0.000000 9 H 2.537463 3.088069 1.759110 0.000000 10 Br 2.920287 3.775853 3.882477 3.067173 0.000000 11 H 3.117397 2.595994 2.534819 3.065056 2.494783 12 H 4.986701 4.926280 3.721025 3.789479 3.013907 13 H 4.546499 4.803210 3.043422 2.604432 3.088017 14 H 4.810122 4.389824 2.512221 3.171484 3.879609 11 12 13 14 11 H 0.000000 12 H 2.497955 0.000000 13 H 3.081265 1.777281 0.000000 14 H 2.526988 1.774721 1.775936 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169889 2.152845 -0.018471 2 6 0 -0.504254 0.723068 0.373044 3 6 0 -1.725834 0.149937 -0.335824 4 6 0 -2.145728 -1.249175 0.118223 5 1 0 -3.052150 -1.567803 -0.407186 6 1 0 -1.358058 -1.981698 -0.084544 7 1 0 -2.356679 -1.268221 1.194226 8 1 0 -2.546387 0.856714 -0.140917 9 1 0 -1.553791 0.167473 -1.419263 10 35 0 1.115112 -0.429725 -0.030787 11 1 0 -0.592388 0.618026 1.456024 12 1 0 0.724627 2.511744 0.497337 13 1 0 -0.010347 2.240542 -1.097965 14 1 0 -1.009506 2.803534 0.258011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7957388 2.2129648 1.4849550 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted basis functions of A symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 336.8349554680 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.169889 2.152845 -0.018471 2 C 2 1.9255 1.100 -0.504254 0.723068 0.373044 3 C 3 1.9255 1.100 -1.725834 0.149937 -0.335824 4 C 4 1.9255 1.100 -2.145728 -1.249175 0.118223 5 H 5 1.4430 1.100 -3.052150 -1.567803 -0.407186 6 H 6 1.4430 1.100 -1.358058 -1.981698 -0.084544 7 H 7 1.4430 1.100 -2.356679 -1.268221 1.194226 8 H 8 1.4430 1.100 -2.546387 0.856714 -0.140917 9 H 9 1.4430 1.100 -1.553791 0.167473 -1.419263 10 Br 10 2.0945 1.100 1.115112 -0.429725 -0.030787 11 H 11 1.4430 1.100 -0.592388 0.618026 1.456024 12 H 12 1.4430 1.100 0.724627 2.511744 0.497337 13 H 13 1.4430 1.100 -0.010347 2.240542 -1.097965 14 H 14 1.4430 1.100 -1.009506 2.803534 0.258011 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.45D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/513490/Gau-431.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000338 0.000746 Ang= 0.10 deg. 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. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1203. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1212 1093. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1213. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1213 1094. Error on total polarization charges = 0.00890 SCF Done: E(RB3LYP) = -2729.57041117 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000016857 0.000004480 -0.000052787 2 6 0.000019493 -0.000041182 0.000026972 3 6 0.000091869 0.000024310 -0.000181458 4 6 -0.000022307 -0.000003733 0.000202980 5 1 0.000001352 0.000000877 -0.000022107 6 1 0.000015007 -0.000006130 -0.000050735 7 1 0.000000536 -0.000012815 -0.000060808 8 1 -0.000032634 -0.000005827 0.000064307 9 1 -0.000030163 -0.000006988 0.000029684 10 35 -0.000047926 0.000077535 0.000002826 11 1 0.000014558 -0.000014624 -0.000033785 12 1 -0.000005499 0.000000249 0.000021482 13 1 -0.000000891 -0.000000793 0.000035935 14 1 0.000013461 -0.000015357 0.000017496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202980 RMS 0.000052604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088040 RMS 0.000026418 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.24D-06 DEPred=-5.01D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 1.5280D+00 8.1665D-02 Trust test= 1.05D+00 RLast= 2.72D-02 DXMaxT set to 9.09D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00238 0.00406 0.03013 0.03575 Eigenvalues --- 0.04694 0.05049 0.05347 0.05445 0.05487 Eigenvalues --- 0.05682 0.08749 0.10100 0.12097 0.12532 Eigenvalues --- 0.15036 0.16001 0.16004 0.16019 0.16157 Eigenvalues --- 0.16447 0.17846 0.22710 0.23530 0.28241 Eigenvalues --- 0.29030 0.32640 0.34685 0.34790 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34959 0.35020 Eigenvalues --- 0.35222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-3.80316559D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14287 -0.12889 -0.01907 0.00509 Iteration 1 RMS(Cart)= 0.00048110 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87173 -0.00002 0.00033 -0.00037 -0.00004 2.87169 R2 2.06580 -0.00000 -0.00000 -0.00001 -0.00001 2.06579 R3 2.06876 -0.00002 0.00001 -0.00007 -0.00005 2.06870 R4 2.07422 0.00001 -0.00001 0.00005 0.00004 2.07426 R5 2.88035 0.00002 0.00024 -0.00017 0.00008 2.88042 R6 3.83310 0.00009 -0.00007 0.00071 0.00064 3.83374 R7 2.06287 -0.00001 0.00002 -0.00005 -0.00003 2.06284 R8 2.89071 0.00007 0.00044 -0.00009 0.00035 2.89107 R9 2.07941 -0.00004 -0.00009 -0.00004 -0.00013 2.07928 R10 2.07332 -0.00003 -0.00001 -0.00009 -0.00011 2.07321 R11 2.06938 -0.00000 -0.00002 -0.00000 -0.00002 2.06936 R12 2.06848 -0.00003 -0.00004 -0.00007 -0.00011 2.06837 R13 2.07237 -0.00001 -0.00001 -0.00003 -0.00004 2.07233 A1 1.94698 -0.00002 -0.00005 -0.00011 -0.00016 1.94682 A2 1.94065 -0.00004 0.00002 -0.00027 -0.00025 1.94041 A3 1.90133 -0.00002 -0.00005 -0.00009 -0.00014 1.90119 A4 1.89623 0.00003 0.00002 0.00018 0.00020 1.89643 A5 1.88857 0.00002 0.00003 0.00017 0.00020 1.88876 A6 1.88848 0.00003 0.00003 0.00015 0.00018 1.88867 A7 1.99358 0.00001 -0.00013 0.00022 0.00009 1.99367 A8 1.88364 -0.00003 -0.00011 -0.00007 -0.00018 1.88346 A9 1.94324 -0.00002 -0.00008 -0.00020 -0.00028 1.94296 A10 1.91086 0.00002 0.00013 -0.00003 0.00011 1.91097 A11 1.93960 -0.00000 -0.00015 0.00016 0.00000 1.93960 A12 1.77959 0.00002 0.00041 -0.00013 0.00027 1.77987 A13 2.01072 -0.00003 -0.00007 -0.00035 -0.00042 2.01030 A14 1.84808 0.00002 -0.00003 0.00012 0.00009 1.84818 A15 1.90453 0.00001 -0.00008 0.00024 0.00017 1.90470 A16 1.90732 -0.00003 -0.00015 -0.00031 -0.00046 1.90685 A17 1.92919 0.00001 0.00011 0.00003 0.00014 1.92934 A18 1.85624 0.00002 0.00023 0.00032 0.00055 1.85678 A19 1.92935 -0.00001 0.00002 -0.00010 -0.00008 1.92927 A20 1.93861 -0.00004 0.00000 -0.00025 -0.00025 1.93837 A21 1.93898 -0.00007 -0.00021 -0.00038 -0.00058 1.93839 A22 1.88813 0.00003 0.00001 0.00022 0.00024 1.88837 A23 1.88230 0.00004 0.00004 0.00021 0.00025 1.88254 A24 1.88447 0.00006 0.00014 0.00033 0.00047 1.88494 D1 -3.11898 -0.00001 -0.00025 -0.00013 -0.00037 -3.11936 D2 -0.98965 0.00001 -0.00024 -0.00006 -0.00031 -0.98996 D3 0.94969 0.00000 0.00014 -0.00035 -0.00022 0.94947 D4 -0.99919 -0.00001 -0.00024 -0.00017 -0.00041 -0.99960 D5 1.13014 0.00001 -0.00024 -0.00010 -0.00034 1.12980 D6 3.06948 -0.00000 0.00014 -0.00039 -0.00025 3.06923 D7 1.08052 -0.00001 -0.00022 -0.00020 -0.00043 1.08009 D8 -3.07334 0.00000 -0.00022 -0.00014 -0.00036 -3.07370 D9 -1.13400 -0.00000 0.00016 -0.00043 -0.00027 -1.13426 D10 -3.06454 0.00002 0.00048 0.00010 0.00058 -3.06396 D11 -0.95458 -0.00002 0.00023 -0.00042 -0.00019 -0.95478 D12 1.03706 0.00002 0.00045 0.00012 0.00057 1.03763 D13 1.10431 0.00003 0.00062 0.00005 0.00067 1.10498 D14 -3.06891 -0.00001 0.00036 -0.00047 -0.00011 -3.06902 D15 -1.07727 0.00003 0.00058 0.00007 0.00065 -1.07661 D16 -0.84814 -0.00000 0.00013 0.00014 0.00028 -0.84787 D17 1.26181 -0.00004 -0.00012 -0.00038 -0.00050 1.26131 D18 -3.02973 -0.00000 0.00010 0.00016 0.00026 -3.02947 D19 3.09917 -0.00001 -0.00008 -0.00001 -0.00009 3.09908 D20 -1.08785 -0.00000 -0.00005 0.00004 -0.00001 -1.08786 D21 1.01011 -0.00000 -0.00001 0.00004 0.00003 1.01014 D22 1.02179 0.00001 0.00011 0.00029 0.00040 1.02220 D23 3.11795 0.00001 0.00014 0.00035 0.00048 3.11844 D24 -1.06727 0.00001 0.00018 0.00034 0.00053 -1.06675 D25 -1.01531 -0.00001 -0.00014 0.00007 -0.00007 -1.01538 D26 1.08085 -0.00000 -0.00011 0.00012 0.00001 1.08086 D27 -3.10438 -0.00000 -0.00007 0.00012 0.00005 -3.10432 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.901165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003033 -0.022338 -0.022977 2 6 0 0.026286 0.008876 1.496052 3 6 0 1.427899 0.043870 2.094057 4 6 0 1.486237 -0.031695 3.620962 5 1 0 2.525582 -0.044361 3.965570 6 1 0 0.985497 0.828266 4.076740 7 1 0 0.998590 -0.942215 3.989401 8 1 0 1.959155 -0.820104 1.667447 9 1 0 1.950805 0.938041 1.732599 10 35 0 -1.011169 1.641789 2.106803 11 1 0 -0.562754 -0.805886 1.921265 12 1 0 -1.027364 -0.024178 -0.404762 13 1 0 0.527017 0.836779 -0.446483 14 1 0 0.494182 -0.937318 -0.370006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519633 0.000000 3 C 2.556126 1.524255 0.000000 4 C 3.936534 2.578438 1.529886 0.000000 5 H 4.722593 3.513949 2.171464 1.095059 0.000000 6 H 4.302139 2.872531 2.177620 1.094535 1.773612 7 H 4.236579 2.840200 2.179221 1.096628 1.771558 8 H 2.710008 2.110111 1.100309 2.159042 2.490780 9 H 2.796758 2.150134 1.097098 2.173045 2.506320 10 Br 2.884721 2.028727 2.915915 3.366045 4.336672 11 H 2.169634 1.091609 2.171322 2.772490 3.781127 12 H 1.093169 2.173561 3.503861 4.746020 5.632374 13 H 1.094711 2.170161 2.809740 4.268309 4.923097 14 H 1.097652 2.143918 2.811790 4.210956 4.870439 6 7 8 9 10 6 H 0.000000 7 H 1.772682 0.000000 8 H 3.077309 2.515764 0.000000 9 H 2.537493 3.087917 1.759372 0.000000 10 Br 2.920470 3.776292 3.882882 3.067341 0.000000 11 H 3.116665 2.594912 2.534689 3.065102 2.495318 12 H 4.986194 4.925033 3.721135 3.789943 3.013912 13 H 4.546408 4.802528 3.043844 2.604962 3.087608 14 H 4.809598 4.388495 2.512190 3.171698 3.879749 11 12 13 14 11 H 0.000000 12 H 2.497465 0.000000 13 H 3.080938 1.777382 0.000000 14 H 2.526719 1.774862 1.776049 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170327 2.152769 -0.018315 2 6 0 -0.504668 0.722922 0.372885 3 6 0 -1.726032 0.149666 -0.336341 4 6 0 -2.145867 -1.249410 0.118496 5 1 0 -3.052132 -1.568394 -0.406944 6 1 0 -1.357906 -1.981693 -0.083708 7 1 0 -2.357002 -1.267206 1.194461 8 1 0 -2.546798 0.856093 -0.141447 9 1 0 -1.553682 0.166728 -1.419682 10 35 0 1.115393 -0.429553 -0.030772 11 1 0 -0.593167 0.618036 1.455833 12 1 0 0.723820 2.511635 0.498147 13 1 0 -0.010161 2.240300 -1.097703 14 1 0 -1.010347 2.803164 0.257716 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7960652 2.2122168 1.4847073 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted basis functions of A symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 336.8109602783 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.170327 2.152769 -0.018315 2 C 2 1.9255 1.100 -0.504668 0.722922 0.372885 3 C 3 1.9255 1.100 -1.726032 0.149666 -0.336341 4 C 4 1.9255 1.100 -2.145867 -1.249410 0.118496 5 H 5 1.4430 1.100 -3.052132 -1.568394 -0.406944 6 H 6 1.4430 1.100 -1.357906 -1.981693 -0.083708 7 H 7 1.4430 1.100 -2.357002 -1.267206 1.194461 8 H 8 1.4430 1.100 -2.546798 0.856093 -0.141447 9 H 9 1.4430 1.100 -1.553682 0.166728 -1.419682 10 Br 10 2.0945 1.100 1.115393 -0.429553 -0.030772 11 H 11 1.4430 1.100 -0.593167 0.618036 1.455833 12 H 12 1.4430 1.100 0.723820 2.511635 0.498147 13 H 13 1.4430 1.100 -0.010161 2.240300 -1.097703 14 H 14 1.4430 1.100 -1.010347 2.803164 0.257716 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.45D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/513490/Gau-431.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000031 0.000026 -0.000080 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1214. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 756 353. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1214. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 813 355. Error on total polarization charges = 0.00890 SCF Done: E(RB3LYP) = -2729.57041137 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000002204 0.000013859 -0.000012399 2 6 0.000024750 -0.000017501 0.000003013 3 6 -0.000004369 0.000011463 -0.000028128 4 6 -0.000007083 0.000002341 0.000037322 5 1 -0.000002627 -0.000000446 -0.000003628 6 1 -0.000000835 -0.000002249 -0.000003022 7 1 -0.000000262 0.000002189 -0.000005649 8 1 -0.000007215 -0.000003792 0.000001760 9 1 -0.000005110 -0.000003454 0.000007556 10 35 0.000003652 -0.000006701 -0.000004302 11 1 -0.000005280 0.000004107 0.000008319 12 1 0.000004434 0.000000114 -0.000000871 13 1 0.000001434 -0.000001888 -0.000003746 14 1 0.000000715 0.000001957 0.000003775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037322 RMS 0.000009946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021440 RMS 0.000005136 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.04D-07 DEPred=-1.90D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.48D-03 DXMaxT set to 9.09D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00238 0.00405 0.03048 0.03614 Eigenvalues --- 0.04445 0.05055 0.05350 0.05446 0.05484 Eigenvalues --- 0.05685 0.08759 0.10188 0.12493 0.12519 Eigenvalues --- 0.14248 0.15995 0.16001 0.16023 0.16320 Eigenvalues --- 0.16485 0.17816 0.22808 0.23564 0.27939 Eigenvalues --- 0.29522 0.32836 0.34646 0.34784 0.34808 Eigenvalues --- 0.34813 0.34813 0.34878 0.34977 0.35093 Eigenvalues --- 0.35284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-7.52846556D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07879 -0.08123 0.00647 -0.00279 -0.00123 Iteration 1 RMS(Cart)= 0.00005110 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87169 0.00001 -0.00002 0.00005 0.00003 2.87172 R2 2.06579 -0.00000 -0.00000 -0.00001 -0.00001 2.06578 R3 2.06870 -0.00000 -0.00001 0.00000 -0.00000 2.06870 R4 2.07426 -0.00000 0.00000 -0.00001 -0.00001 2.07425 R5 2.88042 -0.00002 -0.00000 -0.00005 -0.00005 2.88037 R6 3.83374 -0.00001 0.00013 -0.00012 0.00001 3.83375 R7 2.06284 0.00000 -0.00001 0.00002 0.00001 2.06285 R8 2.89107 0.00002 0.00002 0.00007 0.00010 2.89116 R9 2.07928 -0.00000 -0.00000 -0.00000 -0.00001 2.07928 R10 2.07321 -0.00001 -0.00001 -0.00001 -0.00003 2.07319 R11 2.06936 -0.00000 -0.00000 -0.00000 -0.00001 2.06935 R12 2.06837 -0.00000 -0.00001 -0.00001 -0.00002 2.06835 R13 2.07233 -0.00000 -0.00001 -0.00001 -0.00002 2.07231 A1 1.94682 -0.00000 -0.00000 -0.00000 -0.00001 1.94681 A2 1.94041 0.00001 -0.00002 0.00006 0.00004 1.94045 A3 1.90119 -0.00001 -0.00001 -0.00004 -0.00005 1.90114 A4 1.89643 -0.00000 0.00002 -0.00001 0.00001 1.89644 A5 1.88876 0.00000 0.00001 -0.00001 0.00000 1.88876 A6 1.88867 -0.00000 0.00000 -0.00000 0.00000 1.88867 A7 1.99367 0.00001 0.00005 0.00002 0.00007 1.99374 A8 1.88346 -0.00001 -0.00003 -0.00005 -0.00008 1.88339 A9 1.94296 0.00000 -0.00001 0.00009 0.00008 1.94304 A10 1.91097 -0.00000 -0.00002 -0.00001 -0.00004 1.91093 A11 1.93960 -0.00001 0.00002 -0.00001 0.00001 1.93962 A12 1.77987 -0.00000 -0.00003 -0.00005 -0.00007 1.77979 A13 2.01030 -0.00000 -0.00004 0.00003 -0.00002 2.01028 A14 1.84818 -0.00000 0.00004 -0.00008 -0.00005 1.84813 A15 1.90470 0.00000 0.00001 0.00001 0.00002 1.90472 A16 1.90685 0.00000 -0.00003 0.00001 -0.00002 1.90683 A17 1.92934 -0.00000 0.00001 -0.00002 -0.00001 1.92933 A18 1.85678 0.00000 0.00002 0.00006 0.00008 1.85686 A19 1.92927 -0.00001 0.00001 -0.00005 -0.00004 1.92923 A20 1.93837 -0.00000 -0.00003 0.00002 -0.00001 1.93836 A21 1.93839 -0.00001 -0.00005 -0.00001 -0.00006 1.93834 A22 1.88837 0.00000 0.00002 0.00002 0.00003 1.88840 A23 1.88254 0.00000 0.00002 0.00001 0.00003 1.88257 A24 1.88494 0.00000 0.00003 0.00002 0.00005 1.88499 D1 -3.11936 0.00000 0.00004 0.00001 0.00005 -3.11931 D2 -0.98996 -0.00000 0.00003 -0.00004 -0.00001 -0.98997 D3 0.94947 -0.00000 -0.00002 -0.00007 -0.00010 0.94937 D4 -0.99960 0.00000 0.00005 0.00003 0.00008 -0.99951 D5 1.12980 0.00000 0.00004 -0.00001 0.00003 1.12983 D6 3.06923 -0.00000 -0.00002 -0.00005 -0.00006 3.06917 D7 1.08009 0.00000 0.00004 0.00004 0.00008 1.08018 D8 -3.07370 0.00000 0.00002 0.00000 0.00003 -3.07367 D9 -1.13426 -0.00000 -0.00003 -0.00003 -0.00006 -1.13433 D10 -3.06396 -0.00000 -0.00000 -0.00006 -0.00006 -3.06402 D11 -0.95478 -0.00001 -0.00004 -0.00010 -0.00013 -0.95491 D12 1.03763 -0.00000 0.00001 -0.00007 -0.00006 1.03757 D13 1.10498 -0.00000 0.00001 0.00000 0.00001 1.10500 D14 -3.06902 -0.00000 -0.00002 -0.00004 -0.00006 -3.06908 D15 -1.07661 0.00000 0.00002 -0.00001 0.00002 -1.07660 D16 -0.84787 0.00000 0.00005 0.00007 0.00012 -0.84775 D17 1.26131 0.00000 0.00001 0.00003 0.00005 1.26136 D18 -3.02947 0.00001 0.00006 0.00006 0.00012 -3.02934 D19 3.09908 -0.00000 0.00002 -0.00004 -0.00002 3.09906 D20 -1.08786 -0.00000 0.00003 -0.00004 -0.00001 -1.08787 D21 1.01014 -0.00000 0.00002 -0.00001 0.00001 1.01015 D22 1.02220 0.00000 0.00002 0.00004 0.00006 1.02226 D23 3.11844 0.00000 0.00003 0.00004 0.00008 3.11851 D24 -1.06675 0.00000 0.00002 0.00007 0.00010 -1.06665 D25 -1.01538 -0.00000 0.00001 -0.00003 -0.00001 -1.01539 D26 1.08086 -0.00000 0.00002 -0.00002 -0.00000 1.08086 D27 -3.10432 -0.00000 0.00001 0.00001 0.00002 -3.10430 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-5.769972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5243 -DE/DX = 0.0 ! ! R6 R(2,10) 2.0287 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0916 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5299 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1003 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0951 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0966 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5443 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.177 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.93 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.6576 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.2182 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.2127 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2289 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.9145 -DE/DX = 0.0 ! ! A9 A(1,2,11) 111.3234 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.4903 -DE/DX = 0.0 ! ! A11 A(3,2,11) 111.1311 -DE/DX = 0.0 ! ! A12 A(10,2,11) 101.9788 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.1818 -DE/DX = 0.0 ! ! A14 A(2,3,8) 105.8927 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1311 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.2547 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.5428 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.3859 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5389 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0602 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0618 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1955 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8618 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9993 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.7259 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.7206 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 54.4008 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -57.2727 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 64.7327 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 175.8541 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 61.8848 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -176.1098 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -64.9884 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -175.5519 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -54.7047 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 59.4518 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 63.3109 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -175.8419 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -61.6855 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -48.5792 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 72.268 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -173.5756 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.5644 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -62.33 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 57.8766 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 58.5676 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 178.6732 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -61.1201 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -58.1768 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 61.9288 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -177.8645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003033 -0.022338 -0.022977 2 6 0 0.026286 0.008876 1.496052 3 6 0 1.427899 0.043870 2.094057 4 6 0 1.486237 -0.031695 3.620962 5 1 0 2.525582 -0.044361 3.965570 6 1 0 0.985497 0.828266 4.076740 7 1 0 0.998590 -0.942215 3.989401 8 1 0 1.959155 -0.820104 1.667447 9 1 0 1.950805 0.938041 1.732599 10 35 0 -1.011169 1.641789 2.106803 11 1 0 -0.562754 -0.805886 1.921265 12 1 0 -1.027364 -0.024178 -0.404762 13 1 0 0.527017 0.836779 -0.446483 14 1 0 0.494182 -0.937318 -0.370006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519633 0.000000 3 C 2.556126 1.524255 0.000000 4 C 3.936534 2.578438 1.529886 0.000000 5 H 4.722593 3.513949 2.171464 1.095059 0.000000 6 H 4.302139 2.872531 2.177620 1.094535 1.773612 7 H 4.236579 2.840200 2.179221 1.096628 1.771558 8 H 2.710008 2.110111 1.100309 2.159042 2.490780 9 H 2.796758 2.150134 1.097098 2.173045 2.506320 10 Br 2.884721 2.028727 2.915915 3.366045 4.336672 11 H 2.169634 1.091609 2.171322 2.772490 3.781127 12 H 1.093169 2.173561 3.503861 4.746020 5.632374 13 H 1.094711 2.170161 2.809740 4.268309 4.923097 14 H 1.097652 2.143918 2.811790 4.210956 4.870439 6 7 8 9 10 6 H 0.000000 7 H 1.772682 0.000000 8 H 3.077309 2.515764 0.000000 9 H 2.537493 3.087917 1.759372 0.000000 10 Br 2.920470 3.776292 3.882882 3.067341 0.000000 11 H 3.116665 2.594912 2.534689 3.065102 2.495318 12 H 4.986194 4.925033 3.721135 3.789943 3.013912 13 H 4.546408 4.802528 3.043844 2.604962 3.087608 14 H 4.809598 4.388495 2.512190 3.171698 3.879749 11 12 13 14 11 H 0.000000 12 H 2.497465 0.000000 13 H 3.080938 1.777382 0.000000 14 H 2.526719 1.774862 1.776049 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170327 2.152769 -0.018315 2 6 0 -0.504668 0.722922 0.372885 3 6 0 -1.726032 0.149666 -0.336341 4 6 0 -2.145867 -1.249410 0.118496 5 1 0 -3.052132 -1.568394 -0.406944 6 1 0 -1.357906 -1.981693 -0.083708 7 1 0 -2.357002 -1.267206 1.194461 8 1 0 -2.546798 0.856093 -0.141447 9 1 0 -1.553682 0.166728 -1.419682 10 35 0 1.115393 -0.429553 -0.030772 11 1 0 -0.593167 0.618036 1.455833 12 1 0 0.723820 2.511635 0.498147 13 1 0 -0.010161 2.240300 -1.097703 14 1 0 -1.010347 2.803164 0.257716 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7960652 2.2122168 1.4847073 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89238 -61.85461 -56.37484 -56.37150 -56.37142 Alpha occ. eigenvalues -- -10.24788 -10.19296 -10.18644 -10.17534 -8.56553 Alpha occ. eigenvalues -- -6.51821 -6.50711 -6.50704 -2.63402 -2.63093 Alpha occ. eigenvalues -- -2.63088 -2.62203 -2.62203 -0.82817 -0.74673 Alpha occ. eigenvalues -- -0.72107 -0.63826 -0.57509 -0.47096 -0.44173 Alpha occ. eigenvalues -- -0.43533 -0.41899 -0.38145 -0.35879 -0.35070 Alpha occ. eigenvalues -- -0.34425 -0.32744 -0.27368 -0.27231 Alpha virt. eigenvalues -- -0.00317 0.09309 0.12275 0.12933 0.15490 Alpha virt. eigenvalues -- 0.16353 0.17343 0.17941 0.18112 0.19444 Alpha virt. eigenvalues -- 0.22541 0.23521 0.24777 0.30289 0.42038 Alpha virt. eigenvalues -- 0.43076 0.45137 0.46375 0.47124 0.50123 Alpha virt. eigenvalues -- 0.51253 0.51975 0.55022 0.56221 0.61479 Alpha virt. eigenvalues -- 0.62720 0.64138 0.70480 0.72543 0.73555 Alpha virt. eigenvalues -- 0.79342 0.81838 0.86147 0.87469 0.89553 Alpha virt. eigenvalues -- 0.90687 0.91243 0.92922 0.93222 0.94167 Alpha virt. eigenvalues -- 0.97278 0.98611 1.03990 1.10671 1.37730 Alpha virt. eigenvalues -- 1.41803 1.45543 1.52924 1.57969 1.61616 Alpha virt. eigenvalues -- 1.68418 1.82671 1.86602 1.90350 1.92368 Alpha virt. eigenvalues -- 1.97232 2.00706 2.06478 2.13841 2.20392 Alpha virt. eigenvalues -- 2.25167 2.29130 2.35957 2.38231 2.39369 Alpha virt. eigenvalues -- 2.54363 2.67652 2.72450 4.11465 4.23143 Alpha virt. eigenvalues -- 4.35733 4.50181 8.64967 73.33992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119925 0.363182 -0.045682 0.004138 -0.000126 0.000107 2 C 0.363182 4.977112 0.369285 -0.041314 0.004228 -0.006747 3 C -0.045682 0.369285 5.010474 0.374635 -0.027693 -0.034594 4 C 0.004138 -0.041314 0.374635 5.077306 0.372980 0.376431 5 H -0.000126 0.004228 -0.027693 0.372980 0.560695 -0.028218 6 H 0.000107 -0.006747 -0.034594 0.376431 -0.028218 0.548499 7 H 0.000046 -0.004573 -0.035537 0.377962 -0.029710 -0.030145 8 H -0.003169 -0.037532 0.365655 -0.036240 -0.002805 0.004832 9 H -0.004082 -0.039543 0.374336 -0.036498 -0.002870 -0.003723 10 Br -0.054925 0.239047 -0.051521 -0.010448 0.000178 0.013180 11 H -0.041664 0.372993 -0.044419 -0.003521 -0.000053 -0.000122 12 H 0.372804 -0.028054 0.004451 -0.000141 0.000002 0.000003 13 H 0.376067 -0.034220 -0.005392 0.000024 0.000000 0.000003 14 H 0.359671 -0.029238 -0.002966 -0.000041 -0.000004 -0.000007 7 8 9 10 11 12 1 C 0.000046 -0.003169 -0.004082 -0.054925 -0.041664 0.372804 2 C -0.004573 -0.037532 -0.039543 0.239047 0.372993 -0.028054 3 C -0.035537 0.365655 0.374336 -0.051521 -0.044419 0.004451 4 C 0.377962 -0.036240 -0.036498 -0.010448 -0.003521 -0.000141 5 H -0.029710 -0.002805 -0.002870 0.000178 -0.000053 0.000002 6 H -0.030145 0.004832 -0.003723 0.013180 -0.000122 0.000003 7 H 0.565000 -0.003785 0.004832 -0.000044 0.004947 -0.000000 8 H -0.003785 0.579740 -0.033126 0.005078 -0.002179 -0.000043 9 H 0.004832 -0.033126 0.575314 -0.001832 0.005697 -0.000076 10 Br -0.000044 0.005078 -0.001832 35.123906 -0.043544 -0.000387 11 H 0.004947 -0.002179 0.005697 -0.043544 0.559355 -0.003278 12 H -0.000000 -0.000043 -0.000076 -0.000387 -0.003278 0.540339 13 H 0.000007 -0.000145 0.004697 -0.001158 0.004968 -0.028554 14 H -0.000002 0.003548 -0.000091 0.005089 -0.002003 -0.026541 13 14 1 C 0.376067 0.359671 2 C -0.034220 -0.029238 3 C -0.005392 -0.002966 4 C 0.000024 -0.000041 5 H 0.000000 -0.000004 6 H 0.000003 -0.000007 7 H 0.000007 -0.000002 8 H -0.000145 0.003548 9 H 0.004697 -0.000091 10 Br -0.001158 0.005089 11 H 0.004968 -0.002003 12 H -0.028554 -0.026541 13 H 0.543267 -0.027296 14 H -0.027296 0.552109 Mulliken charges: 1 1 C -0.446291 2 C -0.104626 3 C -0.251031 4 C -0.455272 5 H 0.153395 6 H 0.160501 7 H 0.151002 8 H 0.160170 9 H 0.156965 10 Br -0.222620 11 H 0.192825 12 H 0.169477 13 H 0.167734 14 H 0.167771 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058690 2 C 0.088199 3 C 0.066104 4 C 0.009626 10 Br -0.222620 Electronic spatial extent (au): = 821.3100 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5344 Y= 1.7306 Z= 0.4316 Tot= 3.0991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5369 YY= -43.5029 ZZ= -44.5374 XY= -0.6004 XZ= -0.3052 YZ= 0.6732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3445 YY= 0.6895 ZZ= -0.3450 XY= -0.6004 XZ= -0.3052 YZ= 0.6732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.2702 YYY= -7.8971 ZZZ= 0.1462 XYY= 10.7964 XXY= -4.3849 XXZ= -0.9578 XZZ= 9.5188 YZZ= -2.9604 YYZ= -0.0755 XYZ= -0.0471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.1592 YYYY= -396.2494 ZZZZ= -84.0356 XXXY= -20.1920 XXXZ= -0.3169 YYYX= -20.5157 YYYZ= 3.8970 ZZZX= -2.4612 ZZZY= -0.3567 XXYY= -152.7607 XXZZ= -105.8425 YYZZ= -81.3638 XXYZ= 3.8896 YYXZ= -0.5055 ZZXY= -4.1140 N-N= 3.368109602783D+02 E-N=-7.172369727493D+03 KE= 2.712214720476D+03 B after Tr= 0.036136 -0.031817 0.042531 Rot= 0.999948 -0.006301 -0.007773 0.002016 Ang= -1.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 Br,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.51963286 B2=1.5242552 B3=1.52988638 B4=1.09505905 B5=1.09453513 B6=1.09662848 B7=1.10030936 B8=1.09709779 B9=2.02872672 B10=1.09160889 B11=1.09316869 B12=1.09471098 B13=1.09765239 A1=114.22885355 A2=115.1817596 A3=110.53893256 A4=111.0602182 A5=111.06175517 A6=105.8927317 A7=109.13107813 A8=107.91453647 A9=111.32342133 A10=111.54430957 A11=111.1770326 A12=108.92999199 D1=-175.55187904 D2=177.56436265 D3=-62.33002074 D4=57.87662065 D5=-54.704688 D6=59.45175212 D7=122.00534424 D8=-126.87325906 D9=-178.72591585 D10=-57.27267975 D11=61.88484288 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C4H9Br1\BESSELMAN\03-Aug-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) Geom=C onnectivity\\C4H9Br S-2-bromobutane\\0,1\C,-0.0030328494,-0.0223376535 ,-0.0229770819\C,0.0262857306,0.008876019,1.4960522667\C,1.4278990756, 0.043870376,2.0940567416\C,1.486236956,-0.0316949246,3.6209617538\H,2. 5255824944,-0.044360958,3.9655698479\H,0.9854967078,0.8282657818,4.076 7401392\H,0.9985895292,-0.9422146578,3.989401472\H,1.9591551041,-0.820 1040051,1.6674468757\H,1.9508049899,0.9380410739,1.7325989663\Br,-1.01 11689495,1.6417887613,2.1068025267\H,-0.5627536689,-0.8058857176,1.921 2650062\H,-1.027364033,-0.024178276,-0.4047623938\H,0.5270166748,0.836 7793712,-0.4464833536\H,0.4941819997,-0.9373179943,-0.3700061002\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-2729.5704114\RMSD=1.771e-09\RMSF=9. 946e-06\Dipole=0.6864751,-0.9366136,-0.3717097\Quadrupole=-0.4755936,0 .4797765,-0.0041828,-0.0710063,-0.0239379,0.6815335\PG=C01 [X(C4H9Br1) ]\\@ The archive entry for this job was punched. TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 20 minutes 15.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 44.7 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 13:15:18 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/513490/Gau-431.chk" ---------------------- C4H9Br S-2-bromobutane ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0030328494,-0.0223376535,-0.0229770819 C,0,0.0262857306,0.008876019,1.4960522667 C,0,1.4278990756,0.043870376,2.0940567416 C,0,1.486236956,-0.0316949246,3.6209617538 H,0,2.5255824944,-0.044360958,3.9655698479 H,0,0.9854967078,0.8282657818,4.0767401392 H,0,0.9985895292,-0.9422146578,3.989401472 H,0,1.9591551041,-0.8201040051,1.6674468757 H,0,1.9508049899,0.9380410739,1.7325989663 Br,0,-1.0111689495,1.6417887613,2.1068025267 H,0,-0.5627536689,-0.8058857176,1.9212650062 H,0,-1.027364033,-0.024178276,-0.4047623938 H,0,0.5270166748,0.8367793712,-0.4464833536 H,0,0.4941819997,-0.9373179943,-0.3700061002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0932 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5243 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.0287 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0916 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5299 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.1003 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0951 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0966 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.5443 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.177 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.93 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 108.6576 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 108.2182 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 108.2127 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.2289 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 107.9145 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 111.3234 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.4903 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 111.1311 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 101.9788 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.1818 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 105.8927 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.1311 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.2547 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 110.5428 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.3859 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.5389 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.0602 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.0618 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.1955 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.8618 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.9993 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -178.7259 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -56.7206 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 54.4008 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -57.2727 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 64.7327 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 175.8541 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 61.8848 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -176.1098 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -64.9884 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -175.5519 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -54.7047 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 59.4518 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 63.3109 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -175.8419 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -61.6855 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -48.5792 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 72.268 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) -173.5756 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 177.5644 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -62.33 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 57.8766 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 58.5676 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 178.6732 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -61.1201 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -58.1768 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 61.9288 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -177.8645 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 6 0 -0.003033 -0.022338 -0.022977 2 6 0 0.026286 0.008876 1.496052 3 6 0 1.427899 0.043870 2.094057 4 6 0 1.486237 -0.031695 3.620962 5 1 0 2.525582 -0.044361 3.965570 6 1 0 0.985497 0.828266 4.076740 7 1 0 0.998590 -0.942215 3.989401 8 1 0 1.959155 -0.820104 1.667447 9 1 0 1.950805 0.938041 1.732599 10 35 0 -1.011169 1.641789 2.106803 11 1 0 -0.562754 -0.805886 1.921265 12 1 0 -1.027364 -0.024178 -0.404762 13 1 0 0.527017 0.836779 -0.446483 14 1 0 0.494182 -0.937318 -0.370006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519633 0.000000 3 C 2.556126 1.524255 0.000000 4 C 3.936534 2.578438 1.529886 0.000000 5 H 4.722593 3.513949 2.171464 1.095059 0.000000 6 H 4.302139 2.872531 2.177620 1.094535 1.773612 7 H 4.236579 2.840200 2.179221 1.096628 1.771558 8 H 2.710008 2.110111 1.100309 2.159042 2.490780 9 H 2.796758 2.150134 1.097098 2.173045 2.506320 10 Br 2.884721 2.028727 2.915915 3.366045 4.336672 11 H 2.169634 1.091609 2.171322 2.772490 3.781127 12 H 1.093169 2.173561 3.503861 4.746020 5.632374 13 H 1.094711 2.170161 2.809740 4.268309 4.923097 14 H 1.097652 2.143918 2.811790 4.210956 4.870439 6 7 8 9 10 6 H 0.000000 7 H 1.772682 0.000000 8 H 3.077309 2.515764 0.000000 9 H 2.537493 3.087917 1.759372 0.000000 10 Br 2.920470 3.776292 3.882882 3.067341 0.000000 11 H 3.116665 2.594912 2.534689 3.065102 2.495318 12 H 4.986194 4.925033 3.721135 3.789943 3.013912 13 H 4.546408 4.802528 3.043844 2.604962 3.087608 14 H 4.809598 4.388495 2.512190 3.171698 3.879749 11 12 13 14 11 H 0.000000 12 H 2.497465 0.000000 13 H 3.080938 1.777382 0.000000 14 H 2.526719 1.774862 1.776049 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170327 2.152769 -0.018315 2 6 0 -0.504668 0.722922 0.372885 3 6 0 -1.726032 0.149666 -0.336341 4 6 0 -2.145867 -1.249410 0.118496 5 1 0 -3.052132 -1.568394 -0.406944 6 1 0 -1.357906 -1.981693 -0.083708 7 1 0 -2.357002 -1.267206 1.194461 8 1 0 -2.546798 0.856093 -0.141447 9 1 0 -1.553682 0.166728 -1.419682 10 35 0 1.115393 -0.429553 -0.030772 11 1 0 -0.593167 0.618036 1.455833 12 1 0 0.723820 2.511635 0.498147 13 1 0 -0.010161 2.240300 -1.097703 14 1 0 -1.010347 2.803164 0.257716 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7960652 2.2122168 1.4847073 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted basis functions of A symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 336.8109602783 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.170327 2.152769 -0.018315 2 C 2 1.9255 1.100 -0.504668 0.722922 0.372885 3 C 3 1.9255 1.100 -1.726032 0.149666 -0.336341 4 C 4 1.9255 1.100 -2.145867 -1.249410 0.118496 5 H 5 1.4430 1.100 -3.052132 -1.568394 -0.406944 6 H 6 1.4430 1.100 -1.357906 -1.981693 -0.083708 7 H 7 1.4430 1.100 -2.357002 -1.267206 1.194461 8 H 8 1.4430 1.100 -2.546798 0.856093 -0.141447 9 H 9 1.4430 1.100 -1.553682 0.166728 -1.419682 10 Br 10 2.0945 1.100 1.115393 -0.429553 -0.030772 11 H 11 1.4430 1.100 -0.593167 0.618036 1.455833 12 H 12 1.4430 1.100 0.723820 2.511635 0.498147 13 H 13 1.4430 1.100 -0.010161 2.240300 -1.097703 14 H 14 1.4430 1.100 -1.010347 2.803164 0.257716 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.45D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/513490/Gau-431.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 525. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 753 357. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1214. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 813 355. Error on total polarization charges = 0.00890 SCF Done: E(RB3LYP) = -2729.57041137 A.U. after 1 cycles NFock= 1 Conv=0.71D-09 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 108 NOA= 34 NOB= 34 NVA= 74 NVB= 74 **** Warning!!: The largest alpha MO coefficient is 0.19721159D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 canonical form, NReq=28518581. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.59D-15 2.22D-09 XBig12= 5.23D+01 4.44D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.59D-15 2.22D-09 XBig12= 3.97D+00 4.22D-01. 42 vectors produced by pass 2 Test12= 5.59D-15 2.22D-09 XBig12= 6.62D-02 3.36D-02. 42 vectors produced by pass 3 Test12= 5.59D-15 2.22D-09 XBig12= 1.14D-04 1.24D-03. 42 vectors produced by pass 4 Test12= 5.59D-15 2.22D-09 XBig12= 1.05D-07 4.30D-05. 15 vectors produced by pass 5 Test12= 5.59D-15 2.22D-09 XBig12= 6.02D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.59D-15 2.22D-09 XBig12= 4.12D-14 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 228 with 45 vectors. Isotropic polarizability for W= 0.000000 76.24 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89238 -61.85461 -56.37484 -56.37150 -56.37142 Alpha occ. eigenvalues -- -10.24788 -10.19296 -10.18644 -10.17534 -8.56553 Alpha occ. eigenvalues -- -6.51821 -6.50711 -6.50704 -2.63402 -2.63093 Alpha occ. eigenvalues -- -2.63088 -2.62203 -2.62203 -0.82817 -0.74673 Alpha occ. eigenvalues -- -0.72107 -0.63826 -0.57509 -0.47096 -0.44173 Alpha occ. eigenvalues -- -0.43533 -0.41899 -0.38145 -0.35879 -0.35070 Alpha occ. eigenvalues -- -0.34425 -0.32744 -0.27368 -0.27231 Alpha virt. eigenvalues -- -0.00317 0.09309 0.12275 0.12933 0.15490 Alpha virt. eigenvalues -- 0.16353 0.17343 0.17941 0.18112 0.19444 Alpha virt. eigenvalues -- 0.22541 0.23521 0.24777 0.30289 0.42038 Alpha virt. eigenvalues -- 0.43076 0.45137 0.46375 0.47124 0.50123 Alpha virt. eigenvalues -- 0.51253 0.51975 0.55022 0.56221 0.61479 Alpha virt. eigenvalues -- 0.62720 0.64138 0.70480 0.72543 0.73555 Alpha virt. eigenvalues -- 0.79342 0.81838 0.86147 0.87469 0.89553 Alpha virt. eigenvalues -- 0.90687 0.91243 0.92922 0.93222 0.94167 Alpha virt. eigenvalues -- 0.97278 0.98611 1.03990 1.10671 1.37730 Alpha virt. eigenvalues -- 1.41803 1.45543 1.52924 1.57969 1.61616 Alpha virt. eigenvalues -- 1.68418 1.82671 1.86602 1.90350 1.92368 Alpha virt. eigenvalues -- 1.97232 2.00706 2.06478 2.13841 2.20392 Alpha virt. eigenvalues -- 2.25167 2.29130 2.35957 2.38231 2.39369 Alpha virt. eigenvalues -- 2.54363 2.67652 2.72450 4.11465 4.23143 Alpha virt. eigenvalues -- 4.35733 4.50181 8.64967 73.33992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119925 0.363182 -0.045682 0.004138 -0.000126 0.000107 2 C 0.363182 4.977112 0.369285 -0.041314 0.004228 -0.006747 3 C -0.045682 0.369285 5.010474 0.374635 -0.027693 -0.034594 4 C 0.004138 -0.041314 0.374635 5.077306 0.372980 0.376431 5 H -0.000126 0.004228 -0.027693 0.372980 0.560695 -0.028218 6 H 0.000107 -0.006747 -0.034594 0.376431 -0.028218 0.548499 7 H 0.000046 -0.004573 -0.035537 0.377962 -0.029710 -0.030145 8 H -0.003169 -0.037532 0.365655 -0.036240 -0.002805 0.004832 9 H -0.004082 -0.039543 0.374336 -0.036498 -0.002870 -0.003723 10 Br -0.054925 0.239047 -0.051521 -0.010448 0.000178 0.013180 11 H -0.041664 0.372993 -0.044419 -0.003521 -0.000053 -0.000122 12 H 0.372804 -0.028054 0.004451 -0.000141 0.000002 0.000003 13 H 0.376067 -0.034220 -0.005392 0.000024 0.000000 0.000003 14 H 0.359671 -0.029238 -0.002966 -0.000041 -0.000004 -0.000007 7 8 9 10 11 12 1 C 0.000046 -0.003169 -0.004082 -0.054925 -0.041664 0.372804 2 C -0.004573 -0.037532 -0.039543 0.239047 0.372993 -0.028054 3 C -0.035537 0.365655 0.374336 -0.051521 -0.044419 0.004451 4 C 0.377962 -0.036240 -0.036498 -0.010448 -0.003521 -0.000141 5 H -0.029710 -0.002805 -0.002870 0.000178 -0.000053 0.000002 6 H -0.030145 0.004832 -0.003723 0.013180 -0.000122 0.000003 7 H 0.565000 -0.003785 0.004832 -0.000044 0.004947 -0.000000 8 H -0.003785 0.579740 -0.033126 0.005078 -0.002179 -0.000043 9 H 0.004832 -0.033126 0.575314 -0.001832 0.005697 -0.000076 10 Br -0.000044 0.005078 -0.001832 35.123906 -0.043544 -0.000387 11 H 0.004947 -0.002179 0.005697 -0.043544 0.559355 -0.003278 12 H -0.000000 -0.000043 -0.000076 -0.000387 -0.003278 0.540339 13 H 0.000007 -0.000145 0.004697 -0.001158 0.004968 -0.028554 14 H -0.000002 0.003548 -0.000091 0.005089 -0.002003 -0.026541 13 14 1 C 0.376067 0.359671 2 C -0.034220 -0.029238 3 C -0.005392 -0.002966 4 C 0.000024 -0.000041 5 H 0.000000 -0.000004 6 H 0.000003 -0.000007 7 H 0.000007 -0.000002 8 H -0.000145 0.003548 9 H 0.004697 -0.000091 10 Br -0.001158 0.005089 11 H 0.004968 -0.002003 12 H -0.028554 -0.026541 13 H 0.543267 -0.027296 14 H -0.027296 0.552109 Mulliken charges: 1 1 C -0.446291 2 C -0.104626 3 C -0.251031 4 C -0.455272 5 H 0.153395 6 H 0.160501 7 H 0.151002 8 H 0.160170 9 H 0.156965 10 Br -0.222620 11 H 0.192825 12 H 0.169477 13 H 0.167734 14 H 0.167771 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058691 2 C 0.088199 3 C 0.066104 4 C 0.009626 10 Br -0.222620 APT charges: 1 1 C -0.013425 2 C 0.622602 3 C 0.049843 4 C 0.087833 5 H -0.034293 6 H -0.002969 7 H -0.033180 8 H -0.053904 9 H -0.031438 10 Br -0.484257 11 H -0.079980 12 H -0.006300 13 H 0.001288 14 H -0.021820 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040257 2 C 0.542622 3 C -0.035499 4 C 0.017391 10 Br -0.484257 Electronic spatial extent (au): = 821.3100 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5344 Y= 1.7306 Z= 0.4316 Tot= 3.0991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5369 YY= -43.5029 ZZ= -44.5374 XY= -0.6004 XZ= -0.3052 YZ= 0.6732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3445 YY= 0.6895 ZZ= -0.3450 XY= -0.6004 XZ= -0.3052 YZ= 0.6732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.2702 YYY= -7.8971 ZZZ= 0.1462 XYY= 10.7964 XXY= -4.3849 XXZ= -0.9578 XZZ= 9.5188 YZZ= -2.9604 YYZ= -0.0755 XYZ= -0.0471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.1592 YYYY= -396.2494 ZZZZ= -84.0356 XXXY= -20.1920 XXXZ= -0.3169 YYYX= -20.5157 YYYZ= 3.8970 ZZZX= -2.4612 ZZZY= -0.3567 XXYY= -152.7607 XXZZ= -105.8425 YYZZ= -81.3638 XXYZ= 3.8896 YYXZ= -0.5055 ZZXY= -4.1140 N-N= 3.368109602783D+02 E-N=-7.172369727323D+03 KE= 2.712214720335D+03 Exact polarizability: 86.926 -8.738 78.072 -1.531 1.530 63.722 Approx polarizability: 97.581 -14.386 85.614 -3.223 2.957 74.104 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4993 -7.1939 -0.0147 -0.0140 0.0133 12.0268 Low frequencies --- 114.0846 196.2748 232.7931 Diagonal vibrational polarizability: 9.5683058 4.8009884 0.9259769 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 A Frequencies -- 114.0812 196.2744 232.7928 Red. masses -- 1.8744 2.5392 1.2229 Frc consts -- 0.0144 0.0576 0.0390 IR Inten -- 0.1504 1.4555 0.2132 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.09 0.06 0.07 0.07 0.00 0.02 0.06 2 6 0.02 0.05 0.02 0.02 0.06 -0.01 -0.02 -0.01 -0.06 3 6 -0.03 0.06 0.11 0.10 -0.02 -0.08 0.01 -0.03 -0.09 4 6 0.15 -0.07 -0.10 0.23 -0.02 0.07 0.02 0.02 0.06 5 1 0.02 0.02 0.07 0.43 -0.30 -0.11 -0.27 0.16 0.48 6 1 0.13 0.01 -0.50 0.43 0.10 0.41 -0.18 -0.10 -0.32 7 1 0.46 -0.33 -0.05 -0.04 0.15 0.02 0.52 0.03 0.15 8 1 -0.06 -0.05 0.36 0.02 -0.08 -0.24 0.01 -0.01 -0.15 9 1 -0.21 0.27 0.08 0.22 -0.14 -0.06 0.03 -0.11 -0.09 10 35 -0.03 -0.01 0.02 -0.08 -0.01 -0.01 -0.00 -0.00 0.00 11 1 0.06 0.12 0.02 -0.04 0.04 -0.01 -0.08 -0.05 -0.06 12 1 0.05 0.04 -0.12 0.01 0.05 0.18 -0.12 0.03 0.26 13 1 0.03 -0.06 -0.10 0.16 0.12 0.09 0.22 0.08 0.09 14 1 0.06 0.06 -0.13 0.03 0.06 0.02 -0.08 -0.03 -0.08 4 5 6 A A A Frequencies -- 249.9052 288.6800 347.7688 Red. masses -- 1.2410 2.2695 2.4108 Frc consts -- 0.0457 0.1114 0.1718 IR Inten -- 0.8658 4.9035 5.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.01 0.21 -0.13 0.00 -0.06 -0.01 -0.05 2 6 -0.01 -0.03 0.02 -0.00 -0.07 0.01 0.13 -0.01 0.16 3 6 -0.03 -0.01 0.04 0.01 -0.08 -0.03 0.23 -0.05 0.05 4 6 -0.03 -0.03 -0.00 -0.03 -0.06 0.01 -0.04 0.00 -0.05 5 1 0.04 -0.06 -0.11 -0.09 -0.01 0.09 -0.15 0.31 -0.04 6 1 0.02 0.00 0.09 -0.09 -0.11 -0.07 -0.25 -0.19 -0.17 7 1 -0.16 -0.03 -0.03 0.07 -0.06 0.02 -0.00 -0.06 -0.04 8 1 -0.02 -0.02 0.09 0.01 -0.06 -0.10 0.22 0.00 -0.21 9 1 -0.06 0.02 0.04 0.07 -0.13 -0.02 0.49 -0.13 0.09 10 35 -0.00 0.02 -0.01 -0.04 0.06 0.00 -0.04 0.01 -0.01 11 1 -0.01 -0.01 0.03 -0.06 -0.05 0.01 0.14 0.07 0.17 12 1 -0.18 0.05 0.38 0.47 -0.42 -0.26 -0.13 0.25 -0.12 13 1 0.63 -0.21 0.06 -0.08 -0.12 -0.04 -0.07 -0.20 -0.07 14 1 -0.08 -0.05 -0.53 0.49 0.11 0.29 -0.18 -0.11 -0.19 7 8 9 A A A Frequencies -- 451.7368 512.7863 794.0524 Red. masses -- 2.9330 2.8887 1.2147 Frc consts -- 0.3526 0.4475 0.4513 IR Inten -- 2.8721 40.7754 24.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.25 0.01 -0.01 -0.03 0.01 -0.02 0.01 0.00 2 6 0.03 0.15 -0.08 0.27 -0.16 -0.23 -0.06 0.02 0.02 3 6 0.01 -0.13 0.06 0.04 -0.00 0.02 0.09 -0.04 -0.04 4 6 -0.13 -0.19 -0.00 -0.01 0.01 0.01 0.03 -0.01 -0.02 5 1 -0.14 0.05 -0.14 0.03 0.03 -0.07 -0.09 0.17 0.08 6 1 -0.25 -0.30 -0.04 -0.02 -0.03 0.10 -0.20 -0.32 0.25 7 1 -0.26 -0.29 -0.03 -0.11 0.05 -0.01 -0.06 0.39 -0.03 8 1 -0.04 -0.17 0.01 0.19 0.05 0.44 0.03 -0.25 0.47 9 1 -0.03 -0.21 0.05 -0.36 0.14 -0.04 -0.24 0.41 -0.08 10 35 0.00 -0.01 0.00 -0.04 0.02 0.02 0.00 -0.00 -0.00 11 1 0.10 0.23 -0.07 0.22 -0.12 -0.23 -0.17 -0.03 0.01 12 1 0.08 0.10 0.14 -0.12 0.09 0.12 0.03 -0.07 -0.03 13 1 0.16 0.43 0.04 -0.03 0.31 0.03 0.01 -0.09 0.00 14 1 0.12 0.25 0.10 -0.19 -0.33 0.18 0.06 0.12 -0.04 10 11 12 A A A Frequencies -- 849.3636 974.4556 1013.8582 Red. masses -- 2.0023 1.3900 1.2969 Frc consts -- 0.8511 0.7776 0.7855 IR Inten -- 13.3366 14.6034 14.7885 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.02 0.03 -0.12 -0.04 0.08 -0.05 0.05 2 6 0.13 -0.04 0.12 0.01 0.10 0.02 0.01 0.06 -0.00 3 6 -0.10 0.03 -0.13 -0.01 0.05 -0.01 -0.06 -0.01 -0.03 4 6 -0.07 -0.10 -0.02 -0.02 -0.06 -0.03 0.07 0.02 0.04 5 1 -0.11 -0.48 0.28 -0.09 -0.16 0.16 0.05 0.42 -0.18 6 1 0.06 -0.02 0.16 -0.03 -0.12 0.14 -0.15 -0.18 -0.06 7 1 0.15 0.22 0.03 0.06 0.20 -0.01 -0.19 -0.12 -0.02 8 1 -0.08 0.02 -0.00 -0.12 -0.06 -0.07 -0.25 -0.22 -0.06 9 1 -0.07 0.21 -0.12 0.19 0.21 0.03 -0.20 -0.19 -0.06 10 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.06 -0.16 0.11 0.10 0.48 0.07 -0.14 -0.03 -0.02 12 1 0.06 0.48 -0.24 -0.14 -0.08 0.22 -0.01 0.43 -0.13 13 1 -0.13 -0.21 -0.03 -0.02 0.34 -0.00 -0.22 -0.16 -0.01 14 1 -0.07 -0.01 -0.14 -0.13 -0.44 0.27 -0.18 -0.36 -0.00 13 14 15 A A A Frequencies -- 1038.1512 1077.2206 1133.6314 Red. masses -- 2.3455 1.3485 2.2640 Frc consts -- 1.4894 0.9219 1.7142 IR Inten -- 2.9222 0.6401 3.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.06 -0.06 -0.03 0.05 -0.06 -0.09 0.10 2 6 -0.02 0.10 -0.06 0.04 0.04 -0.07 0.10 0.21 -0.04 3 6 0.13 0.18 -0.08 -0.05 0.08 0.02 0.01 -0.15 -0.02 4 6 -0.06 -0.16 0.11 0.05 -0.06 -0.01 -0.07 0.08 -0.05 5 1 0.04 -0.15 -0.06 -0.06 0.15 0.04 0.01 -0.26 0.03 6 1 -0.01 -0.07 -0.07 -0.15 -0.30 0.12 0.18 0.35 -0.07 7 1 -0.11 -0.51 0.10 -0.08 0.13 -0.03 0.17 0.07 -0.00 8 1 0.33 0.38 0.09 -0.25 -0.09 -0.24 0.06 -0.13 0.16 9 1 -0.10 0.17 -0.11 0.22 0.08 0.06 -0.33 -0.21 -0.07 10 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.34 -0.05 -0.11 0.58 -0.27 -0.07 0.24 0.25 -0.02 12 1 0.02 -0.02 -0.07 0.06 -0.20 -0.04 0.06 -0.16 -0.06 13 1 -0.08 -0.30 0.03 0.05 -0.26 0.04 -0.04 -0.49 0.08 14 1 -0.02 -0.02 -0.07 0.07 0.21 -0.13 0.02 0.07 -0.10 16 17 18 A A A Frequencies -- 1179.3727 1240.0573 1320.8834 Red. masses -- 1.9147 1.3731 1.1904 Frc consts -- 1.5691 1.2440 1.2236 IR Inten -- 43.0729 54.7070 23.8002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 -0.04 0.02 -0.01 -0.06 -0.01 0.02 0.05 2 6 0.15 -0.03 0.12 -0.06 0.03 0.07 0.01 -0.06 -0.06 3 6 -0.08 0.03 -0.13 0.04 -0.04 -0.10 0.02 -0.01 -0.01 4 6 0.05 -0.00 0.06 -0.03 0.03 0.07 -0.04 0.03 0.06 5 1 0.07 0.24 -0.14 0.10 0.01 -0.13 0.07 -0.04 -0.09 6 1 -0.12 -0.14 -0.10 0.04 0.16 -0.17 0.04 0.18 -0.13 7 1 -0.18 -0.21 0.01 -0.03 -0.28 0.06 0.02 -0.21 0.06 8 1 -0.11 -0.05 -0.01 -0.01 -0.15 0.13 -0.35 -0.45 0.00 9 1 -0.28 -0.11 -0.16 -0.09 0.25 -0.12 0.38 0.47 0.05 10 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.13 0.41 0.15 0.65 -0.41 0.07 -0.11 0.34 -0.03 12 1 -0.02 -0.41 0.12 -0.07 -0.02 0.11 0.08 0.04 -0.12 13 1 0.24 0.11 0.02 -0.00 0.22 -0.04 0.00 -0.11 0.03 14 1 0.17 0.28 0.09 -0.01 -0.11 0.09 -0.02 0.06 -0.10 19 20 21 A A A Frequencies -- 1338.2046 1413.0391 1434.4009 Red. masses -- 1.2523 1.4954 1.2663 Frc consts -- 1.3213 1.7592 1.5351 IR Inten -- 9.2063 1.0111 2.0738 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 -0.01 -0.01 -0.03 0.00 0.04 -0.01 2 6 -0.06 -0.05 -0.02 0.08 0.10 -0.00 -0.00 -0.02 0.01 3 6 -0.06 -0.06 -0.04 -0.11 -0.12 -0.00 0.02 0.04 -0.00 4 6 0.04 -0.02 0.02 0.02 -0.01 0.03 -0.05 -0.13 0.03 5 1 0.03 0.17 -0.07 0.01 0.19 -0.07 -0.05 0.46 -0.28 6 1 -0.04 -0.07 -0.06 0.04 0.07 -0.16 0.36 0.38 -0.17 7 1 -0.08 0.06 -0.01 -0.11 0.11 0.00 0.16 0.52 0.07 8 1 0.39 0.44 0.07 0.22 0.27 0.02 -0.07 -0.06 -0.02 9 1 0.09 0.16 -0.02 0.43 0.45 0.09 -0.09 -0.09 -0.03 10 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.41 0.54 0.07 -0.37 -0.40 -0.08 0.03 0.04 0.02 12 1 0.04 0.17 -0.09 -0.03 -0.07 0.04 0.03 -0.12 0.05 13 1 -0.08 -0.08 0.03 0.09 -0.03 -0.01 0.01 -0.13 -0.02 14 1 -0.01 0.05 -0.12 0.01 -0.05 0.13 -0.08 -0.10 0.06 22 23 24 A A A Frequencies -- 1435.7238 1493.3823 1507.4890 Red. masses -- 1.2452 1.0723 1.0467 Frc consts -- 1.5123 1.4091 1.4014 IR Inten -- 7.3216 1.6458 10.2520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 0.03 0.01 0.00 0.01 -0.03 -0.01 -0.04 2 6 0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.02 3 6 0.01 0.01 0.00 -0.03 0.05 -0.05 0.00 0.02 -0.01 4 6 -0.02 -0.03 0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 5 1 -0.02 0.11 -0.07 -0.01 -0.09 0.08 0.02 -0.04 -0.02 6 1 0.10 0.11 -0.03 -0.02 0.02 -0.19 -0.02 -0.02 -0.01 7 1 0.05 0.13 0.02 -0.18 0.09 -0.03 0.02 0.01 0.00 8 1 -0.03 -0.04 0.01 0.02 -0.12 0.64 -0.01 -0.04 0.15 9 1 0.00 -0.03 0.00 0.47 -0.45 0.04 0.11 -0.11 0.01 10 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.04 -0.06 -0.02 0.02 -0.02 -0.00 0.07 0.05 -0.01 12 1 -0.12 0.46 -0.20 0.02 -0.10 0.06 -0.21 0.41 0.03 13 1 0.02 0.54 0.08 -0.14 0.05 -0.01 0.36 -0.37 0.00 14 1 0.32 0.44 -0.21 -0.04 -0.00 -0.14 0.26 0.08 0.62 25 26 27 A A A Frequencies -- 1514.7302 1517.7362 1527.1739 Red. masses -- 1.0474 1.0398 1.0597 Frc consts -- 1.4159 1.4112 1.4561 IR Inten -- 1.5849 10.2119 6.8935 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 -0.03 0.01 -0.00 -0.01 0.00 0.00 0.00 2 6 0.02 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.01 0.00 3 6 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.04 -0.00 -0.03 4 6 -0.01 0.00 0.01 0.03 -0.02 -0.03 -0.03 0.00 -0.04 5 1 0.08 -0.03 -0.12 -0.38 0.24 0.52 -0.08 0.34 -0.13 6 1 -0.06 -0.05 -0.01 0.33 0.28 0.12 0.14 -0.00 0.63 7 1 0.11 0.03 0.03 -0.45 -0.22 -0.11 0.46 -0.36 0.07 8 1 -0.02 -0.00 -0.06 -0.02 -0.04 -0.04 0.04 0.02 0.20 9 1 -0.01 0.06 0.00 -0.04 0.07 -0.02 0.19 -0.07 0.01 10 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.03 0.03 -0.01 0.02 0.03 0.00 0.00 -0.02 0.00 12 1 -0.33 0.04 0.58 -0.08 0.04 0.12 0.01 -0.03 0.00 13 1 -0.58 -0.19 -0.12 -0.10 -0.06 -0.02 -0.01 0.01 -0.00 14 1 0.22 0.26 -0.05 0.06 0.06 0.03 -0.02 -0.01 -0.02 28 29 30 A A A Frequencies -- 3027.2125 3050.4213 3051.8562 Red. masses -- 1.0651 1.0394 1.0376 Frc consts -- 5.7507 5.6983 5.6937 IR Inten -- 29.9254 44.6369 20.4755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 -0.01 0.01 -0.02 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.05 0.05 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.01 4 6 0.01 -0.00 0.00 0.01 0.01 -0.01 0.02 0.04 -0.03 5 1 -0.05 -0.02 -0.03 -0.14 -0.04 -0.08 -0.40 -0.14 -0.24 6 1 -0.02 0.02 0.01 0.10 -0.09 -0.03 0.34 -0.30 -0.09 7 1 -0.00 0.00 0.03 -0.04 0.00 0.21 -0.13 0.00 0.65 8 1 0.68 -0.58 -0.17 0.08 -0.07 -0.02 -0.03 0.03 0.01 9 1 -0.07 0.01 0.37 -0.01 0.00 0.03 0.01 0.00 -0.09 10 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 0.04 0.01 0.02 -0.32 -0.12 -0.19 0.10 0.04 0.05 13 1 0.01 0.00 -0.05 -0.07 -0.03 0.46 0.02 0.01 -0.14 14 1 -0.08 0.06 0.03 0.56 -0.43 -0.19 -0.18 0.13 0.06 31 32 33 A A A Frequencies -- 3075.6966 3115.2353 3116.9949 Red. masses -- 1.0956 1.0960 1.1014 Frc consts -- 6.1064 6.2669 6.3047 IR Inten -- 14.6444 14.8429 42.8912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.06 -0.01 -0.05 -0.02 0.00 0.02 2 6 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.00 0.00 0.00 3 6 0.03 -0.02 -0.08 0.00 -0.00 -0.00 0.01 -0.00 -0.02 4 6 -0.00 0.01 0.02 -0.00 -0.01 -0.02 -0.02 -0.03 -0.08 5 1 -0.11 -0.03 -0.06 0.15 0.05 0.08 0.51 0.17 0.29 6 1 0.12 -0.10 -0.03 -0.06 0.06 0.01 -0.20 0.18 0.04 7 1 0.02 0.00 -0.10 -0.04 -0.00 0.17 -0.13 -0.01 0.64 8 1 -0.27 0.23 0.05 -0.01 0.01 0.00 -0.04 0.04 0.01 9 1 -0.14 -0.01 0.88 -0.00 -0.00 0.01 -0.03 -0.00 0.17 10 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.01 0.02 -0.14 0.03 0.04 -0.41 0.00 0.00 -0.00 12 1 0.02 0.01 0.01 -0.19 -0.08 -0.13 0.09 0.04 0.06 13 1 0.00 -0.00 -0.02 -0.09 -0.05 0.64 0.03 0.02 -0.20 14 1 0.01 -0.01 -0.00 -0.40 0.31 0.12 0.14 -0.11 -0.04 34 35 36 A A A Frequencies -- 3128.9438 3131.0584 3147.5612 Red. masses -- 1.0921 1.1010 1.1020 Frc consts -- 6.2995 6.3596 6.4325 IR Inten -- 18.1466 57.7042 36.6250 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.00 -0.02 0.00 -0.00 -0.05 -0.01 -0.07 2 6 0.00 0.01 -0.06 -0.00 -0.00 0.03 0.00 0.00 -0.03 3 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 4 6 -0.03 0.01 -0.01 -0.08 0.03 0.01 0.00 -0.00 -0.00 5 1 0.21 0.08 0.13 0.39 0.14 0.24 0.00 0.00 0.00 6 1 0.20 -0.19 -0.06 0.55 -0.51 -0.15 -0.00 0.00 0.00 7 1 -0.01 -0.00 0.01 0.02 0.01 -0.17 -0.00 -0.00 0.01 8 1 -0.02 0.01 0.00 0.08 -0.07 -0.02 -0.01 0.01 0.00 9 1 -0.02 0.00 0.11 0.02 0.00 -0.09 -0.01 0.00 0.04 10 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 -0.05 -0.08 0.76 0.02 0.03 -0.30 -0.02 -0.04 0.36 12 1 -0.34 -0.13 -0.20 0.13 0.05 0.08 0.62 0.24 0.35 13 1 -0.00 -0.01 0.08 0.00 0.00 -0.03 -0.09 -0.04 0.53 14 1 -0.20 0.16 0.07 0.08 -0.07 -0.03 0.03 -0.03 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 135.98876 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 475.424181 815.806680 1215.553551 X 0.994916 0.100673 0.002488 Y -0.100655 0.994901 -0.006292 Z -0.003109 0.006009 0.999977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18218 0.10617 0.07125 Rotational constants (GHZ): 3.79607 2.21222 1.48471 Zero-point vibrational energy 323242.5 (Joules/Mol) 77.25682 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 164.14 282.40 334.94 359.56 415.35 (Kelvin) 500.36 649.95 737.79 1142.46 1222.04 1402.02 1458.72 1493.67 1549.88 1631.04 1696.85 1784.17 1900.46 1925.38 2033.05 2063.78 2065.69 2148.64 2168.94 2179.36 2183.68 2197.26 4355.48 4388.88 4390.94 4425.24 4482.13 4484.66 4501.85 4504.89 4528.64 Zero-point correction= 0.123117 (Hartree/Particle) Thermal correction to Energy= 0.129894 Thermal correction to Enthalpy= 0.130839 Thermal correction to Gibbs Free Energy= 0.091725 Sum of electronic and zero-point Energies= -2729.447295 Sum of electronic and thermal Energies= -2729.440517 Sum of electronic and thermal Enthalpies= -2729.439573 Sum of electronic and thermal Free Energies= -2729.478686 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.510 23.360 82.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.634 Rotational 0.889 2.981 27.646 Vibrational 79.733 17.398 14.040 Vibration 1 0.607 1.938 3.198 Vibration 2 0.636 1.845 2.168 Vibration 3 0.654 1.791 1.857 Vibration 4 0.663 1.763 1.731 Vibration 5 0.685 1.695 1.482 Vibration 6 0.725 1.580 1.176 Vibration 7 0.810 1.357 0.791 Vibration 8 0.868 1.222 0.627 Q Log10(Q) Ln(Q) Total Bot 0.644717D-42 -42.190631 -97.147518 Total V=0 0.274799D+15 14.439015 33.247060 Vib (Bot) 0.420818D-55 -55.375906 -127.507736 Vib (Bot) 1 0.179373D+01 0.253757 0.584296 Vib (Bot) 2 0.101733D+01 0.007464 0.017186 Vib (Bot) 3 0.845027D+00 -0.073129 -0.168386 Vib (Bot) 4 0.781017D+00 -0.107339 -0.247158 Vib (Bot) 5 0.662916D+00 -0.178542 -0.411108 Vib (Bot) 6 0.531289D+00 -0.274669 -0.632448 Vib (Bot) 7 0.379082D+00 -0.421267 -0.970004 Vib (Bot) 8 0.316854D+00 -0.499140 -1.149313 Vib (V=0) 0.179366D+02 1.253740 2.886842 Vib (V=0) 1 0.236211D+01 0.373300 0.859556 Vib (V=0) 2 0.163356D+01 0.213136 0.490765 Vib (V=0) 3 0.148187D+01 0.170810 0.393306 Vib (V=0) 4 0.142736D+01 0.154532 0.355823 Vib (V=0) 5 0.133034D+01 0.123961 0.285431 Vib (V=0) 6 0.122957D+01 0.089752 0.206662 Vib (V=0) 7 0.112746D+01 0.052100 0.119965 Vib (V=0) 8 0.109194D+01 0.038200 0.087959 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623316D+08 7.794708 17.947979 Rotational 0.245792D+06 5.390567 12.412239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002203 0.000013860 -0.000012397 2 6 0.000024750 -0.000017506 0.000002996 3 6 -0.000004364 0.000011463 -0.000028130 4 6 -0.000007079 0.000002342 0.000037328 5 1 -0.000002630 -0.000000446 -0.000003629 6 1 -0.000000836 -0.000002249 -0.000003022 7 1 -0.000000263 0.000002188 -0.000005649 8 1 -0.000007216 -0.000003791 0.000001762 9 1 -0.000005111 -0.000003455 0.000007557 10 35 0.000003649 -0.000006696 -0.000004299 11 1 -0.000005280 0.000004105 0.000008323 12 1 0.000004435 0.000000114 -0.000000870 13 1 0.000001433 -0.000001889 -0.000003744 14 1 0.000000715 0.000001958 0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037328 RMS 0.000009947 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021444 RMS 0.000005136 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 --- 0.00220 0.00295 0.00403 0.03011 0.03551 Eigenvalues --- 0.03964 0.04502 0.04707 0.04716 0.04756 Eigenvalues --- 0.04878 0.07528 0.08732 0.10656 0.12465 Eigenvalues --- 0.12682 0.12850 0.13814 0.14447 0.15376 Eigenvalues --- 0.16334 0.17505 0.20957 0.22612 0.28725 Eigenvalues --- 0.30241 0.32089 0.32706 0.33619 0.33664 Eigenvalues --- 0.33847 0.34225 0.34293 0.34742 0.34847 Eigenvalues --- 0.35025 Angle between quadratic step and forces= 50.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87169 0.00001 0.00000 0.00003 0.00003 2.87172 R2 2.06579 -0.00000 0.00000 -0.00001 -0.00001 2.06578 R3 2.06870 -0.00000 0.00000 -0.00001 -0.00001 2.06870 R4 2.07426 -0.00000 0.00000 -0.00001 -0.00001 2.07426 R5 2.88042 -0.00002 0.00000 -0.00007 -0.00007 2.88035 R6 3.83374 -0.00001 0.00000 0.00003 0.00003 3.83376 R7 2.06284 0.00000 0.00000 0.00001 0.00001 2.06285 R8 2.89107 0.00002 0.00000 0.00010 0.00010 2.89116 R9 2.07928 -0.00000 0.00000 -0.00000 -0.00000 2.07928 R10 2.07321 -0.00001 0.00000 -0.00003 -0.00003 2.07319 R11 2.06936 -0.00000 0.00000 -0.00001 -0.00001 2.06935 R12 2.06837 -0.00000 0.00000 -0.00002 -0.00002 2.06835 R13 2.07233 -0.00000 0.00000 -0.00002 -0.00002 2.07231 A1 1.94682 -0.00000 0.00000 -0.00001 -0.00001 1.94680 A2 1.94041 0.00001 0.00000 0.00004 0.00004 1.94044 A3 1.90119 -0.00001 0.00000 -0.00003 -0.00003 1.90115 A4 1.89643 -0.00000 0.00000 0.00001 0.00001 1.89644 A5 1.88876 0.00000 0.00000 0.00000 0.00000 1.88876 A6 1.88867 -0.00000 0.00000 0.00000 0.00000 1.88867 A7 1.99367 0.00001 0.00000 0.00007 0.00007 1.99374 A8 1.88346 -0.00001 0.00000 -0.00007 -0.00007 1.88340 A9 1.94296 0.00000 0.00000 0.00007 0.00007 1.94303 A10 1.91097 -0.00000 0.00000 -0.00003 -0.00003 1.91094 A11 1.93960 -0.00001 0.00000 0.00001 0.00001 1.93962 A12 1.77987 -0.00000 0.00000 -0.00008 -0.00008 1.77978 A13 2.01030 -0.00000 0.00000 -0.00001 -0.00001 2.01029 A14 1.84818 -0.00000 0.00000 -0.00004 -0.00004 1.84813 A15 1.90470 0.00000 0.00000 0.00003 0.00003 1.90473 A16 1.90685 0.00000 0.00000 -0.00002 -0.00002 1.90683 A17 1.92934 -0.00000 0.00000 -0.00003 -0.00003 1.92931 A18 1.85678 0.00000 0.00000 0.00007 0.00007 1.85686 A19 1.92927 -0.00001 0.00000 -0.00006 -0.00006 1.92920 A20 1.93837 -0.00000 0.00000 -0.00001 -0.00001 1.93836 A21 1.93839 -0.00001 0.00000 -0.00005 -0.00005 1.93835 A22 1.88837 0.00000 0.00000 0.00004 0.00004 1.88841 A23 1.88254 0.00000 0.00000 0.00003 0.00003 1.88257 A24 1.88494 0.00000 0.00000 0.00005 0.00005 1.88499 D1 -3.11936 0.00000 0.00000 0.00002 0.00002 -3.11934 D2 -0.98996 -0.00000 0.00000 -0.00002 -0.00002 -0.98998 D3 0.94947 -0.00000 0.00000 -0.00012 -0.00012 0.94935 D4 -0.99960 0.00000 0.00000 0.00004 0.00004 -0.99955 D5 1.12980 0.00000 0.00000 0.00001 0.00001 1.12981 D6 3.06923 -0.00000 0.00000 -0.00009 -0.00009 3.06914 D7 1.08009 0.00000 0.00000 0.00005 0.00005 1.08014 D8 -3.07370 0.00000 0.00000 0.00001 0.00001 -3.07368 D9 -1.13426 -0.00000 0.00000 -0.00009 -0.00009 -1.13435 D10 -3.06396 -0.00000 0.00000 -0.00012 -0.00012 -3.06408 D11 -0.95478 -0.00001 0.00000 -0.00018 -0.00018 -0.95496 D12 1.03763 -0.00000 0.00000 -0.00010 -0.00010 1.03753 D13 1.10498 -0.00000 0.00000 -0.00006 -0.00006 1.10492 D14 -3.06902 -0.00000 0.00000 -0.00012 -0.00012 -3.06915 D15 -1.07661 0.00000 0.00000 -0.00004 -0.00004 -1.07666 D16 -0.84787 0.00000 0.00000 0.00005 0.00005 -0.84782 D17 1.26131 0.00000 0.00000 -0.00002 -0.00002 1.26130 D18 -3.02947 0.00001 0.00000 0.00007 0.00007 -3.02940 D19 3.09908 -0.00000 0.00000 -0.00003 -0.00003 3.09905 D20 -1.08786 -0.00000 0.00000 -0.00002 -0.00002 -1.08789 D21 1.01014 -0.00000 0.00000 0.00000 0.00000 1.01014 D22 1.02220 0.00000 0.00000 0.00005 0.00005 1.02225 D23 3.11844 0.00000 0.00000 0.00005 0.00005 3.11849 D24 -1.06675 0.00000 0.00000 0.00008 0.00008 -1.06667 D25 -1.01538 -0.00000 0.00000 -0.00001 -0.00001 -1.01539 D26 1.08086 -0.00000 0.00000 -0.00001 -0.00001 1.08085 D27 -3.10432 -0.00000 0.00000 0.00002 0.00002 -3.10430 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-5.859497D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5243 -DE/DX = 0.0 ! ! R6 R(2,10) 2.0287 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0916 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5299 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1003 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0951 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0966 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5443 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.177 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.93 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.6576 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.2182 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.2127 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2289 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.9145 -DE/DX = 0.0 ! ! A9 A(1,2,11) 111.3234 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.4903 -DE/DX = 0.0 ! ! A11 A(3,2,11) 111.1311 -DE/DX = 0.0 ! ! A12 A(10,2,11) 101.9788 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.1818 -DE/DX = 0.0 ! ! A14 A(2,3,8) 105.8927 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1311 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.2547 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.5428 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.3859 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5389 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0602 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0618 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1955 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8618 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.9993 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -178.7259 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.7206 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 54.4008 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -57.2727 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 64.7327 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 175.8541 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 61.8848 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -176.1098 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -64.9884 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -175.5519 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -54.7047 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 59.4518 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 63.3109 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -175.8419 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -61.6855 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -48.5792 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 72.268 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -173.5756 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.5644 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -62.33 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 57.8766 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 58.5676 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 178.6732 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -61.1201 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -58.1768 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 61.9288 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -177.8645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121929D+01 0.309912D+01 0.103375D+02 x 0.686475D+00 0.174485D+01 0.582018D+01 y -0.936614D+00 -0.238063D+01 -0.794094D+01 z -0.371710D+00 -0.944792D+00 -0.315149D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.762402D+02 0.112976D+02 0.125703D+02 aniso 0.255833D+02 0.379105D+01 0.421811D+01 xx 0.768246D+02 0.113842D+02 0.126667D+02 yx -0.129710D+02 -0.192210D+01 -0.213862D+01 yy 0.787286D+02 0.116664D+02 0.129806D+02 zx -0.145709D+01 -0.215918D+00 -0.240241D+00 zy 0.630963D+01 0.934991D+00 0.104032D+01 zz 0.731675D+02 0.108423D+02 0.120637D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04277617 -0.00833133 0.04243610 6 1.63487720 2.14604929 -0.84679182 6 4.29827244 2.10001671 0.24913440 6 5.95894214 4.35818752 -0.45875322 1 7.80460412 4.22055773 0.46690746 1 6.26609950 4.44323862 -2.50242195 1 5.08298851 6.14099044 0.13189065 1 4.06329253 2.04234886 2.31429252 1 5.22185741 0.32218910 -0.28428619 35 1.82318770 1.99209451 -4.67280584 1 0.73424594 3.97564570 -0.53573425 1 -1.91559813 0.08094391 -0.82477427 1 0.80305749 -1.84441792 -0.39675340 1 -0.27373513 0.12364281 2.09957132 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121929D+01 0.309912D+01 0.103375D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121929D+01 0.309912D+01 0.103375D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.762402D+02 0.112976D+02 0.125703D+02 aniso 0.255833D+02 0.379105D+01 0.421811D+01 xx 0.704777D+02 0.104437D+02 0.116202D+02 yx 0.396187D+01 0.587088D+00 0.653223D+00 yy 0.659599D+02 0.977424D+01 0.108753D+02 zx 0.177386D+01 0.262858D+00 0.292469D+00 zy -0.109137D+01 -0.161724D+00 -0.179942D+00 zz 0.922831D+02 0.136749D+02 0.152154D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C4H9Br1\BESSELMAN\03-Aug-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C4H9Br S-2-bromobutane\\0,1\C,-0.0030328494,-0.0223376535,-0.0229 770819\C,0.0262857306,0.008876019,1.4960522667\C,1.4278990756,0.043870 376,2.0940567416\C,1.486236956,-0.0316949246,3.6209617538\H,2.52558249 44,-0.044360958,3.9655698479\H,0.9854967078,0.8282657818,4.0767401392\ H,0.9985895292,-0.9422146578,3.989401472\H,1.9591551041,-0.8201040051, 1.6674468757\H,1.9508049899,0.9380410739,1.7325989663\Br,-1.0111689495 ,1.6417887613,2.1068025267\H,-0.5627536689,-0.8058857176,1.9212650062\ H,-1.027364033,-0.024178276,-0.4047623938\H,0.5270166748,0.8367793712, -0.4464833536\H,0.4941819997,-0.9373179943,-0.3700061002\\Version=ES64 L-G16RevC.01\State=1-A\HF=-2729.5704114\RMSD=7.119e-10\RMSF=9.947e-06\ ZeroPoint=0.1231166\Thermal=0.1298944\ETot=-2729.4405169\HTot=-2729.43 95728\GTot=-2729.4786862\Dipole=0.6864751,-0.9366135,-0.3717098\Dipole Deriv=0.009055,0.0926402,-0.0103018,0.1021263,-0.021612,-0.1294648,-0. 0265961,-0.0103531,-0.0277188,0.6349714,-0.5066773,-0.1649022,-0.55758 71,0.8729989,0.3289719,-0.2158085,0.3195145,0.3598352,0.0432454,0.0369 833,0.004907,0.1606689,0.0299897,-0.05368,0.0503989,-0.1000804,0.07629 36,0.0716548,0.0236569,-0.072652,-0.0092346,0.1530958,-0.0160037,-0.01 45067,-0.025196,0.0387491,-0.1695342,0.0086464,-0.1094256,0.0094464,0. 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.00000411,-0.00000832,-0.00000443,-0.00000011,0.00000087,-0.00000143,0 .00000189,0.00000374,-0.00000071,-0.00000196,-0.00000378\\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 10 minutes 12.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.8 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 13:16:11 2020.