Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199495/Gau-1669238.inp" -scrdir="/scratch/webmo-1704971/199495/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1669239. 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). 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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 15-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; -------------------------------------------- C6H7NBr(+1) para-bromoarenium cation aniline -------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 N 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 9 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Br 1 B14 2 A13 3 D12 0 Variables: B1 1.51167 B2 1.33269 B3 1.53972 B4 1.53972 B5 1.51167 B6 1.10431 B7 1.10252 B8 1.52123 B9 1.06574 B10 1.06574 B11 1.10252 B12 1.10431 B13 1.11502 B14 1.95775 A1 123.5898 A2 119.40639 A3 117.75182 A4 115.70028 A5 117.59631 A6 120.74169 A7 120.43546 A8 120.23146 A9 120.23146 A10 119.8063 A11 117.59631 A12 108.24833 A13 109.11047 D1 -1.59771 D2 -4.36107 D3 7.24823 D4 171.89303 D5 179.13633 D6 171.02461 D7 -166.44234 D8 0.13781 D9 173.20092 D10 -171.89303 D11 128.88963 D12 -116.20659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5117 estimate D2E/DX2 ! ! R2 R(1,6) 1.5117 estimate D2E/DX2 ! ! R3 R(1,14) 1.115 estimate D2E/DX2 ! ! R4 R(1,15) 1.9578 estimate D2E/DX2 ! ! R5 R(2,3) 1.3327 estimate D2E/DX2 ! ! R6 R(2,13) 1.1043 estimate D2E/DX2 ! ! R7 R(3,4) 1.5397 estimate D2E/DX2 ! ! R8 R(3,12) 1.1025 estimate D2E/DX2 ! ! R9 R(4,5) 1.5397 estimate D2E/DX2 ! ! R10 R(4,9) 1.5212 estimate D2E/DX2 ! ! R11 R(5,6) 1.3327 estimate D2E/DX2 ! ! R12 R(5,8) 1.1025 estimate D2E/DX2 ! ! R13 R(6,7) 1.1043 estimate D2E/DX2 ! ! R14 R(9,10) 1.0657 estimate D2E/DX2 ! ! R15 R(9,11) 1.0657 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.7003 estimate D2E/DX2 ! ! A2 A(2,1,14) 108.2483 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.1105 estimate D2E/DX2 ! ! A4 A(6,1,14) 108.2483 estimate D2E/DX2 ! ! A5 A(6,1,15) 109.1105 estimate D2E/DX2 ! ! A6 A(14,1,15) 105.9835 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5898 estimate D2E/DX2 ! ! A8 A(1,2,13) 117.5963 estimate D2E/DX2 ! ! A9 A(3,2,13) 118.8085 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.4064 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.7417 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.8063 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.7518 estimate D2E/DX2 ! ! A14 A(3,4,9) 120.4355 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.4355 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4064 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.8063 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.7417 estimate D2E/DX2 ! ! A19 A(1,6,5) 123.5898 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.5963 estimate D2E/DX2 ! ! A21 A(5,6,7) 118.8085 estimate D2E/DX2 ! ! A22 A(4,9,10) 120.2315 estimate D2E/DX2 ! ! A23 A(4,9,11) 120.2315 estimate D2E/DX2 ! ! A24 A(10,9,11) 118.2035 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 7.2482 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -171.893 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 128.8896 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -50.2516 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -116.2066 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 64.6521 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -7.2482 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 171.893 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -128.8896 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 50.2516 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 116.2066 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -64.6521 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -1.5977 estimate D2E/DX2 ! ! D14 D(1,2,3,12) -179.1363 estimate D2E/DX2 ! ! D15 D(13,2,3,4) 177.5338 estimate D2E/DX2 ! ! D16 D(13,2,3,12) -0.0049 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -4.3611 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -171.0246 estimate D2E/DX2 ! ! D19 D(12,3,4,5) 173.2009 estimate D2E/DX2 ! ! D20 D(12,3,4,9) 6.5374 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 4.3611 estimate D2E/DX2 ! ! D22 D(3,4,5,8) -173.2009 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 171.0246 estimate D2E/DX2 ! ! D24 D(9,4,5,8) -6.5374 estimate D2E/DX2 ! ! D25 D(3,4,9,10) -0.1378 estimate D2E/DX2 ! ! D26 D(3,4,9,11) 166.4423 estimate D2E/DX2 ! ! D27 D(5,4,9,10) -166.4423 estimate D2E/DX2 ! ! D28 D(5,4,9,11) 0.1378 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 1.5977 estimate D2E/DX2 ! ! D30 D(4,5,6,7) -177.5338 estimate D2E/DX2 ! ! D31 D(8,5,6,1) 179.1363 estimate D2E/DX2 ! ! D32 D(8,5,6,7) 0.0049 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= 81 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 1.511667 3 6 0 1.110160 0.000000 2.248971 4 6 0 2.481726 -0.037399 1.550296 5 6 0 2.501741 -0.176988 0.017047 6 6 0 1.351240 -0.171857 -0.655555 7 1 0 1.374280 -0.313914 -1.750448 8 1 0 3.460725 -0.320199 -0.507740 9 7 0 3.753395 -0.242925 2.359466 10 1 0 3.703067 -0.360380 3.417514 11 1 0 4.668552 -0.483175 1.868996 12 1 0 1.055437 -0.014284 3.350044 13 1 0 -0.978567 -0.014668 2.023227 14 1 0 -0.664829 -0.824237 -0.349154 15 35 0 -0.816914 1.659707 -0.640949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511667 0.000000 3 C 2.508052 1.332694 0.000000 4 C 2.926393 2.482308 1.539720 0.000000 5 C 2.508052 2.919576 2.636154 1.539720 0.000000 6 C 1.511667 2.559734 2.919576 2.482308 1.332694 7 H 2.247500 3.553672 4.020405 3.492536 2.100942 8 H 3.512399 4.019595 3.636913 2.296503 1.102524 9 N 4.440053 3.855613 2.656673 1.521230 2.656673 10 H 5.051928 4.180291 2.866798 2.254439 3.611092 11 H 5.051928 4.707071 3.611092 2.254439 2.866798 12 H 3.512399 2.119854 1.102524 2.296503 3.636913 13 H 2.247500 1.104311 2.100942 3.492536 4.020405 14 H 1.115022 2.141032 3.252723 3.758700 3.252723 15 Br 1.957752 2.838263 3.849660 4.308451 3.849660 6 7 8 9 10 6 C 0.000000 7 H 1.104311 0.000000 8 H 2.119854 2.428501 0.000000 9 N 3.855613 4.749382 2.883140 0.000000 10 H 4.707071 5.668619 3.932933 1.065736 0.000000 11 H 4.180291 4.897066 2.671007 1.065736 1.828974 12 H 4.019595 5.119224 4.556477 2.883140 2.671007 13 H 3.553672 4.457136 5.119224 4.749382 4.897066 14 H 2.141032 2.526267 4.159255 5.214907 5.786317 15 Br 2.838263 3.150793 4.715503 5.788802 6.401727 11 12 13 14 15 11 H 0.000000 12 H 3.932933 0.000000 13 H 5.668619 2.428501 0.000000 14 H 5.786317 4.159255 2.526267 0.000000 15 Br 6.401727 4.715503 3.150793 2.505644 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611514 -0.735387 -0.000000 2 6 0 0.696093 0.064566 1.279867 3 6 0 0.696093 1.396712 1.318077 4 6 0 0.643350 2.190833 0.000000 5 6 0 0.696093 1.396712 -1.318077 6 6 0 0.696093 0.064566 -1.279867 7 1 0 0.775713 -0.495013 -2.228568 8 1 0 0.773984 1.932979 -2.278239 9 7 0 0.846431 3.698447 0.000000 10 1 0 1.024690 4.215874 0.914487 11 1 0 1.024690 4.215874 -0.914487 12 1 0 0.773984 1.932979 2.278239 13 1 0 0.775713 -0.495013 2.228568 14 1 0 1.439059 -1.482677 0.000000 15 35 0 -1.049951 -1.770919 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6015028 0.6949450 0.6371134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 532.8119070676 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 3.56D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') 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") (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') (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") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2861.51495827 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0018 ********************************************************************** 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') (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') (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') (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") (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 -- -482.96802 -62.62208 -56.44256 -56.43772 -56.43759 Alpha occ. eigenvalues -- -14.56844 -10.49810 -10.41936 -10.39349 -10.39348 Alpha occ. eigenvalues -- -10.38871 -10.38871 -8.84044 -6.67345 -6.65799 Alpha occ. eigenvalues -- -6.65754 -2.78327 -2.77902 -2.77866 -2.76639 Alpha occ. eigenvalues -- -2.76639 -1.09124 -1.04271 -0.96254 -0.96210 Alpha occ. eigenvalues -- -0.88252 -0.81001 -0.79281 -0.71287 -0.70766 Alpha occ. eigenvalues -- -0.67848 -0.64008 -0.63060 -0.62011 -0.60458 Alpha occ. eigenvalues -- -0.56402 -0.54514 -0.53410 -0.47765 -0.46382 Alpha occ. eigenvalues -- -0.43279 -0.43252 Alpha virt. eigenvalues -- -0.30016 -0.19508 -0.17860 -0.15920 -0.13329 Alpha virt. eigenvalues -- -0.11854 -0.10743 -0.09188 -0.08690 -0.08378 Alpha virt. eigenvalues -- -0.08250 -0.07701 -0.06485 -0.05538 -0.04886 Alpha virt. eigenvalues -- -0.04319 -0.02851 -0.02198 -0.02164 -0.01417 Alpha virt. eigenvalues -- -0.01097 -0.01025 -0.00119 0.00567 0.00947 Alpha virt. eigenvalues -- 0.01329 0.02518 0.02622 0.03729 0.03791 Alpha virt. eigenvalues -- 0.04678 0.05237 0.05754 0.06464 0.07217 Alpha virt. eigenvalues -- 0.07993 0.08258 0.08397 0.09573 0.09847 Alpha virt. eigenvalues -- 0.10649 0.11209 0.12852 0.12914 0.15577 Alpha virt. eigenvalues -- 0.15842 0.18046 0.18434 0.20904 0.21848 Alpha virt. eigenvalues -- 0.23013 0.24611 0.26622 0.27307 0.28574 Alpha virt. eigenvalues -- 0.28727 0.30533 0.30622 0.30974 0.32267 Alpha virt. eigenvalues -- 0.34299 0.34533 0.35445 0.38001 0.38718 Alpha virt. eigenvalues -- 0.39093 0.41395 0.42627 0.42656 0.43257 Alpha virt. eigenvalues -- 0.44701 0.45824 0.47485 0.47571 0.48645 Alpha virt. eigenvalues -- 0.49118 0.50942 0.51571 0.53411 0.54977 Alpha virt. eigenvalues -- 0.56047 0.56728 0.56847 0.58516 0.60159 Alpha virt. eigenvalues -- 0.60919 0.63160 0.63800 0.63893 0.65107 Alpha virt. eigenvalues -- 0.65384 0.66960 0.67881 0.68575 0.71500 Alpha virt. eigenvalues -- 0.75698 0.80199 0.84612 0.86324 0.89375 Alpha virt. eigenvalues -- 0.91943 0.93477 0.94253 0.98151 0.99531 Alpha virt. eigenvalues -- 1.03159 1.03436 1.04986 1.05969 1.07176 Alpha virt. eigenvalues -- 1.07996 1.11857 1.11954 1.12870 1.14757 Alpha virt. eigenvalues -- 1.17297 1.18532 1.22172 1.25976 1.30516 Alpha virt. eigenvalues -- 1.33521 1.33839 1.35606 1.37557 1.38847 Alpha virt. eigenvalues -- 1.45281 1.46593 1.54702 1.55673 1.57285 Alpha virt. eigenvalues -- 1.60188 1.65775 1.65866 1.70518 1.72750 Alpha virt. eigenvalues -- 1.73825 1.73861 1.74775 1.80131 1.83908 Alpha virt. eigenvalues -- 1.84134 1.89761 1.90804 1.93091 1.95778 Alpha virt. eigenvalues -- 1.97977 1.99476 2.03379 2.10006 2.11069 Alpha virt. eigenvalues -- 2.14374 2.20871 2.22393 2.30815 2.33033 Alpha virt. eigenvalues -- 2.38914 2.44212 2.48497 2.53038 2.54101 Alpha virt. eigenvalues -- 2.58389 2.59410 2.61066 2.65108 2.65327 Alpha virt. eigenvalues -- 2.65697 2.66763 2.72995 2.76222 2.79868 Alpha virt. eigenvalues -- 2.83687 2.87760 2.91219 2.93659 2.96256 Alpha virt. eigenvalues -- 2.97494 3.01610 3.11827 3.13040 3.13600 Alpha virt. eigenvalues -- 3.14649 3.18840 3.21839 3.25456 3.27187 Alpha virt. eigenvalues -- 3.31625 3.32274 3.35038 3.35885 3.38024 Alpha virt. eigenvalues -- 3.39314 3.41496 3.41961 3.44745 3.46745 Alpha virt. eigenvalues -- 3.48519 3.54229 3.55310 3.55896 3.57352 Alpha virt. eigenvalues -- 3.60318 3.64827 3.66182 3.68232 3.72202 Alpha virt. eigenvalues -- 3.74739 3.75092 3.86120 3.92005 4.21437 Alpha virt. eigenvalues -- 4.22887 4.29271 4.51879 4.52540 4.64705 Alpha virt. eigenvalues -- 4.70000 4.74088 4.80727 4.87841 5.03107 Alpha virt. eigenvalues -- 5.14065 6.08252 6.08326 6.17259 6.18252 Alpha virt. eigenvalues -- 6.23754 6.73483 7.43099 7.46124 7.60314 Alpha virt. eigenvalues -- 23.44078 23.48340 23.60165 23.70969 23.88644 Alpha virt. eigenvalues -- 24.05027 35.32147 47.93199 289.63504 289.66574 Alpha virt. eigenvalues -- 289.841941020.76220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564396 -0.056492 0.205030 -0.351645 0.205030 -0.056492 2 C -0.056492 5.490312 0.058286 0.179763 -0.305221 0.320572 3 C 0.205030 0.058286 5.614485 0.157511 0.145067 -0.305221 4 C -0.351645 0.179763 0.157511 4.956836 0.157511 0.179763 5 C 0.205030 -0.305221 0.145067 0.157511 5.614485 0.058286 6 C -0.056492 0.320572 -0.305221 0.179763 0.058286 5.490312 7 H -0.045096 0.013196 -0.002079 0.019217 -0.042142 0.407985 8 H 0.019650 -0.005888 -0.005223 -0.091185 0.437602 -0.011916 9 N 0.003093 0.035030 -0.053266 0.308789 -0.053266 0.035030 10 H 0.000591 0.003663 0.037238 -0.043246 -0.015572 0.000221 11 H 0.000591 0.000221 -0.015572 -0.043246 0.037238 0.003663 12 H 0.019650 -0.011916 0.437602 -0.091185 -0.005223 -0.005888 13 H -0.045096 0.407985 -0.042142 0.019217 -0.002079 0.013196 14 H 0.481483 -0.080699 0.015120 -0.011264 0.015120 -0.080699 15 Br 0.112644 0.028670 0.009762 0.016352 0.009762 0.028670 7 8 9 10 11 12 1 C -0.045096 0.019650 0.003093 0.000591 0.000591 0.019650 2 C 0.013196 -0.005888 0.035030 0.003663 0.000221 -0.011916 3 C -0.002079 -0.005223 -0.053266 0.037238 -0.015572 0.437602 4 C 0.019217 -0.091185 0.308789 -0.043246 -0.043246 -0.091185 5 C -0.042142 0.437602 -0.053266 -0.015572 0.037238 -0.005223 6 C 0.407985 -0.011916 0.035030 0.000221 0.003663 -0.005888 7 H 0.492226 -0.006260 -0.000490 0.000011 -0.000014 0.000049 8 H -0.006260 0.510183 0.000538 0.000040 0.002935 -0.000108 9 N -0.000490 0.000538 6.465401 0.357876 0.357876 0.000538 10 H 0.000011 0.000040 0.357876 0.359519 -0.008901 0.002935 11 H -0.000014 0.002935 0.357876 -0.008901 0.359519 0.000040 12 H 0.000049 -0.000108 0.000538 0.002935 0.000040 0.510183 13 H -0.000152 0.000049 -0.000490 -0.000014 0.000011 -0.006260 14 H -0.004698 -0.000270 0.000342 -0.000005 -0.000005 -0.000270 15 Br -0.002455 -0.000357 -0.001283 0.000027 0.000027 -0.000357 13 14 15 1 C -0.045096 0.481483 0.112644 2 C 0.407985 -0.080699 0.028670 3 C -0.042142 0.015120 0.009762 4 C 0.019217 -0.011264 0.016352 5 C -0.002079 0.015120 0.009762 6 C 0.013196 -0.080699 0.028670 7 H -0.000152 -0.004698 -0.002455 8 H 0.000049 -0.000270 -0.000357 9 N -0.000490 0.000342 -0.001283 10 H -0.000014 -0.000005 0.000027 11 H 0.000011 -0.000005 0.000027 12 H -0.006260 -0.000270 -0.000357 13 H 0.492226 -0.004698 -0.002455 14 H -0.004698 0.519615 -0.039601 15 Br -0.002455 -0.039601 34.739778 Mulliken charges: 1 1 C -0.057339 2 C -0.077482 3 C -0.256597 4 C 0.636813 5 C -0.256597 6 C -0.077482 7 H 0.170703 8 H 0.150209 9 N -0.455718 10 H 0.305617 11 H 0.305617 12 H 0.150209 13 H 0.170703 14 H 0.190528 15 Br 0.100817 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.133189 2 C 0.093221 3 C -0.106389 4 C 0.636813 5 C -0.106389 6 C 0.093221 9 N 0.155516 15 Br 0.100817 Electronic spatial extent (au): = 1644.0992 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4607 Y= 7.7550 Z= 0.0000 Tot= 8.9464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0854 YY= -19.3685 ZZ= -43.9440 XY= 9.4471 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6194 YY= 20.0975 ZZ= -4.4781 XY= 9.4471 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.5510 YYY= 98.4792 ZZZ= 0.0000 XYY= 28.8573 XXY= -19.0235 XXZ= 0.0000 XZZ= 3.2766 YZZ= 4.6454 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.5127 YYYY= -621.7472 ZZZZ= -275.0917 XXXY= -203.2531 XXXZ= -0.0000 YYYX= -21.4884 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -216.7151 XXZZ= -105.8984 YYZZ= -195.5194 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -51.7791 N-N= 5.328119070676D+02 E-N=-7.870882018067D+03 KE= 2.856443834462D+03 Symmetry A' KE= 2.396901920435D+03 Symmetry A" KE= 4.595419140279D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009890701 -0.025258242 0.008169685 2 6 -0.014698883 0.003134093 -0.015607174 3 6 0.060853638 0.002016824 -0.002228272 4 6 0.043746970 -0.039972561 0.030445537 5 6 0.025089773 0.006565439 0.055132534 6 6 -0.020235581 0.003838276 -0.006726998 7 1 -0.002895164 0.002813356 0.012801996 8 1 -0.009451243 0.002805055 0.009658365 9 7 -0.072560732 0.006720286 -0.045773768 10 1 -0.000316479 0.006397729 -0.040833496 11 1 -0.036186622 0.010959861 0.016697765 12 1 0.004648330 0.001011806 -0.012955602 13 1 0.010361166 0.001127354 -0.008459514 14 1 0.005548518 0.011693442 0.002532173 15 35 -0.003794391 0.006147284 -0.002853232 ------------------------------------------------------------------- Cartesian Forces: Max 0.072560732 RMS 0.023759102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131610895 RMS 0.020761902 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00315 0.00438 0.00504 0.01068 Eigenvalues --- 0.01191 0.01591 0.01602 0.01943 0.01959 Eigenvalues --- 0.05091 0.06861 0.10942 0.15697 0.15982 Eigenvalues --- 0.15986 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.17403 0.21976 0.22408 0.23384 0.24228 Eigenvalues --- 0.28003 0.28300 0.30248 0.30648 0.30872 Eigenvalues --- 0.32074 0.33210 0.33210 0.33404 0.33404 Eigenvalues --- 0.37774 0.37774 0.55071 0.58871 RFO step: Lambda=-8.06675824D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.06372929 RMS(Int)= 0.00325016 Iteration 2 RMS(Cart)= 0.00493599 RMS(Int)= 0.00015267 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00015264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015264 ClnCor: largest displacement from symmetrization is 4.83D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85664 -0.01908 0.00000 -0.03116 -0.03130 2.82534 R2 2.85664 -0.01908 0.00000 -0.03116 -0.03130 2.82534 R3 2.10709 -0.01275 0.00000 -0.02091 -0.02091 2.08617 R4 3.69961 0.00773 0.00000 0.02142 0.02142 3.72104 R5 2.51843 0.00939 0.00000 0.00926 0.00926 2.52768 R6 2.08684 -0.01312 0.00000 -0.02093 -0.02093 2.06592 R7 2.90965 -0.06029 0.00000 -0.10940 -0.10926 2.80039 R8 2.08347 -0.01318 0.00000 -0.02094 -0.02094 2.06253 R9 2.90965 -0.06029 0.00000 -0.10940 -0.10926 2.80039 R10 2.87471 -0.13161 0.00000 -0.22625 -0.22625 2.64846 R11 2.51843 0.00939 0.00000 0.00926 0.00926 2.52768 R12 2.08347 -0.01318 0.00000 -0.02094 -0.02094 2.06253 R13 2.08684 -0.01312 0.00000 -0.02093 -0.02093 2.06592 R14 2.01395 -0.04123 0.00000 -0.05924 -0.05924 1.95471 R15 2.01395 -0.04123 0.00000 -0.05924 -0.05924 1.95471 A1 2.01935 -0.00778 0.00000 -0.01384 -0.01419 2.00516 A2 1.88929 0.00395 0.00000 0.01215 0.01226 1.90155 A3 1.90434 0.00137 0.00000 -0.00135 -0.00131 1.90303 A4 1.88929 0.00395 0.00000 0.01215 0.01226 1.90155 A5 1.90434 0.00137 0.00000 -0.00135 -0.00131 1.90303 A6 1.84976 -0.00246 0.00000 -0.00717 -0.00719 1.84257 A7 2.15705 -0.00284 0.00000 -0.00485 -0.00497 2.15208 A8 2.05244 -0.00138 0.00000 -0.00523 -0.00517 2.04728 A9 2.07360 0.00422 0.00000 0.01011 0.01017 2.08377 A10 2.08403 -0.00147 0.00000 -0.00404 -0.00388 2.08015 A11 2.10734 0.00493 0.00000 0.01357 0.01348 2.12082 A12 2.09101 -0.00343 0.00000 -0.00933 -0.00942 2.08160 A13 2.05516 0.01674 0.00000 0.03406 0.03417 2.08932 A14 2.10200 -0.00779 0.00000 -0.01245 -0.01294 2.08906 A15 2.10200 -0.00779 0.00000 -0.01245 -0.01294 2.08906 A16 2.08403 -0.00147 0.00000 -0.00404 -0.00388 2.08015 A17 2.09101 -0.00343 0.00000 -0.00933 -0.00942 2.08160 A18 2.10734 0.00493 0.00000 0.01357 0.01348 2.12082 A19 2.15705 -0.00284 0.00000 -0.00485 -0.00497 2.15208 A20 2.05244 -0.00138 0.00000 -0.00523 -0.00517 2.04728 A21 2.07360 0.00422 0.00000 0.01011 0.01017 2.08377 A22 2.09843 -0.00154 0.00000 -0.00348 -0.00351 2.09492 A23 2.09843 -0.00154 0.00000 -0.00348 -0.00351 2.09492 A24 2.06304 0.00343 0.00000 0.01012 0.01009 2.07313 D1 0.12651 -0.00239 0.00000 -0.01353 -0.01346 0.11304 D2 -3.00010 -0.00273 0.00000 -0.01587 -0.01578 -3.01587 D3 2.24955 0.00047 0.00000 0.00219 0.00214 2.25169 D4 -0.87706 0.00012 0.00000 -0.00016 -0.00018 -0.87723 D5 -2.02819 0.00039 0.00000 -0.00049 -0.00049 -2.02868 D6 1.12839 0.00005 0.00000 -0.00283 -0.00280 1.12559 D7 -0.12651 0.00239 0.00000 0.01353 0.01346 -0.11304 D8 3.00010 0.00273 0.00000 0.01587 0.01578 3.01587 D9 -2.24955 -0.00047 0.00000 -0.00219 -0.00214 -2.25169 D10 0.87706 -0.00012 0.00000 0.00016 0.00018 0.87723 D11 2.02819 -0.00039 0.00000 0.00049 0.00049 2.02868 D12 -1.12839 -0.00005 0.00000 0.00283 0.00280 -1.12559 D13 -0.02789 -0.00036 0.00000 -0.00188 -0.00178 -0.02966 D14 -3.12652 -0.00104 0.00000 -0.00694 -0.00691 -3.13343 D15 3.09855 -0.00006 0.00000 0.00036 0.00046 3.09900 D16 -0.00008 -0.00074 0.00000 -0.00470 -0.00468 -0.00476 D17 -0.07611 0.00130 0.00000 0.01396 0.01419 -0.06192 D18 -2.98494 -0.00328 0.00000 -0.02813 -0.02830 -3.01324 D19 3.02293 0.00218 0.00000 0.01954 0.01978 3.04270 D20 0.11410 -0.00239 0.00000 -0.02254 -0.02272 0.09138 D21 0.07611 -0.00130 0.00000 -0.01396 -0.01419 0.06192 D22 -3.02293 -0.00218 0.00000 -0.01954 -0.01978 -3.04270 D23 2.98494 0.00328 0.00000 0.02813 0.02830 3.01324 D24 -0.11410 0.00239 0.00000 0.02254 0.02272 -0.09138 D25 -0.00241 0.00289 0.00000 0.01621 0.01590 0.01349 D26 2.90497 0.00508 0.00000 0.03320 0.03289 2.93786 D27 -2.90497 -0.00508 0.00000 -0.03320 -0.03289 -2.93786 D28 0.00241 -0.00289 0.00000 -0.01621 -0.01590 -0.01349 D29 0.02789 0.00036 0.00000 0.00188 0.00178 0.02966 D30 -3.09855 0.00006 0.00000 -0.00036 -0.00046 -3.09900 D31 3.12652 0.00104 0.00000 0.00694 0.00691 3.13343 D32 0.00008 0.00074 0.00000 0.00470 0.00468 0.00476 Item Value Threshold Converged? Maximum Force 0.131611 0.000450 NO RMS Force 0.020762 0.000300 NO Maximum Displacement 0.252064 0.001800 NO RMS Displacement 0.068181 0.001200 NO Predicted change in Energy=-3.956462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026524 -0.011036 0.017412 2 6 0 0.037561 -0.008240 1.512473 3 6 0 1.160813 -0.017032 2.238683 4 6 0 2.469345 -0.068630 1.545053 5 6 0 2.513761 -0.189106 0.068722 6 6 0 1.368004 -0.177452 -0.621393 7 1 0 1.394036 -0.306384 -1.706688 8 1 0 3.477159 -0.320204 -0.427192 9 7 0 3.644374 -0.234138 2.290796 10 1 0 3.595263 -0.331675 3.319403 11 1 0 4.535165 -0.451216 1.811916 12 1 0 1.134711 -0.022281 3.329803 13 1 0 -0.930172 -0.010780 2.021053 14 1 0 -0.640700 -0.816987 -0.334684 15 35 0 -0.785830 1.664843 -0.621976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495104 0.000000 3 C 2.494131 1.337592 0.000000 4 C 2.881732 2.432752 1.481904 0.000000 5 C 2.494131 2.872055 2.562968 1.481904 0.000000 6 C 1.495104 2.520337 2.872055 2.432752 1.337592 7 H 2.220325 3.505983 3.962836 3.433167 2.102289 8 H 3.492870 3.961118 3.544610 2.229064 1.091445 9 N 4.278655 3.696744 2.493577 1.401506 2.493577 10 H 4.872561 4.003355 2.682071 2.117830 3.428833 11 H 4.872561 4.529276 3.428833 2.117830 2.682071 12 H 3.492870 2.122881 1.091445 2.229064 3.544610 13 H 2.220325 1.093236 2.102289 3.433167 3.962836 14 H 1.103955 2.127464 3.241542 3.710233 3.241542 15 Br 1.969088 2.834264 3.847271 4.277512 3.847271 6 7 8 9 10 6 C 0.000000 7 H 1.093236 0.000000 8 H 2.122881 2.444729 0.000000 9 N 3.696744 4.587931 2.724486 0.000000 10 H 4.529276 5.487042 3.748474 1.034388 0.000000 11 H 4.003355 4.718924 2.479949 1.034388 1.780512 12 H 3.961118 5.051159 4.437435 2.724486 2.479949 13 H 3.505983 4.402882 5.051159 4.587931 4.718924 14 H 2.127464 2.506643 4.148748 5.059122 5.615271 15 Br 2.834264 3.132755 4.706530 5.631791 6.222100 11 12 13 14 15 11 H 0.000000 12 H 3.748474 0.000000 13 H 5.487042 2.444729 0.000000 14 H 5.615271 4.148748 2.506643 0.000000 15 Br 6.222100 4.706530 3.132755 2.502615 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624305 -0.714856 0.000000 2 6 0 0.700165 0.086117 1.260169 3 6 0 0.700165 1.423539 1.281484 4 6 0 0.659953 2.166655 0.000000 5 6 0 0.700165 1.423539 -1.281484 6 6 0 0.700165 0.086117 -1.260169 7 1 0 0.770278 -0.465477 -2.201441 8 1 0 0.764237 1.979184 -2.218718 9 7 0 0.815168 3.559540 0.000000 10 1 0 0.968976 4.063271 0.890256 11 1 0 0.968976 4.063271 -0.890256 12 1 0 0.764237 1.979184 2.218718 13 1 0 0.770278 -0.465477 2.201441 14 1 0 1.437819 -1.461120 0.000000 15 35 0 -1.047442 -1.755322 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7345286 0.7156851 0.6576611 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 540.4673773953 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 3.17D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199495/Gau-1669239.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000078 Ang= -0.01 deg. Initial guess 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') (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') (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') (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") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. SCF Done: E(RB3LYP) = -2861.55695108 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008754799 -0.018215050 0.006902949 2 6 -0.010565147 0.003592186 -0.005337342 3 6 0.031974804 0.002659378 -0.005718917 4 6 0.032540699 -0.027544039 0.022472983 5 6 0.009231076 0.005552031 0.030759203 6 6 -0.009193254 0.003417702 -0.007537688 7 1 -0.001694961 0.001874524 0.006012463 8 1 -0.004612045 0.001299251 0.003502606 9 7 -0.048330670 0.004787041 -0.030513274 10 1 0.002385356 0.003747346 -0.018943861 11 1 -0.015611861 0.006036316 0.009921444 12 1 0.001181330 0.000562422 -0.005789249 13 1 0.004756934 0.001053942 -0.004335577 14 1 0.001834358 0.007066552 0.000583337 15 35 -0.002651418 0.004110397 -0.001979079 ------------------------------------------------------------------- Cartesian Forces: Max 0.048330670 RMS 0.014524382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074367472 RMS 0.011074981 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.20D-02 DEPred=-3.96D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3649D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00290 0.00411 0.00483 0.01052 Eigenvalues --- 0.01203 0.01604 0.01611 0.01961 0.01971 Eigenvalues --- 0.05112 0.06926 0.10893 0.15647 0.15939 Eigenvalues --- 0.15986 0.15994 0.15998 0.16000 0.16076 Eigenvalues --- 0.17141 0.21979 0.21995 0.23390 0.24513 Eigenvalues --- 0.26791 0.28305 0.28927 0.30856 0.30885 Eigenvalues --- 0.32081 0.33210 0.33239 0.33404 0.33531 Eigenvalues --- 0.37774 0.38131 0.54933 0.58810 RFO step: Lambda=-3.10208089D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.73255. Iteration 1 RMS(Cart)= 0.06110975 RMS(Int)= 0.01138498 Iteration 2 RMS(Cart)= 0.01238440 RMS(Int)= 0.00565820 Iteration 3 RMS(Cart)= 0.00024606 RMS(Int)= 0.00565168 Iteration 4 RMS(Cart)= 0.00000470 RMS(Int)= 0.00565168 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00565168 ClnCor: largest displacement from symmetrization is 1.60D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82534 -0.00937 -0.02293 0.00165 -0.02145 2.80389 R2 2.82534 -0.00937 -0.02293 0.00165 -0.02145 2.80389 R3 2.08617 -0.00645 -0.01532 -0.00023 -0.01555 2.07062 R4 3.72104 0.00524 0.01569 0.00849 0.02418 3.74522 R5 2.52768 0.00518 0.00678 0.00251 0.00929 2.53697 R6 2.06592 -0.00623 -0.01533 0.00169 -0.01364 2.05228 R7 2.80039 -0.02936 -0.08004 0.00928 -0.07057 2.72982 R8 2.06253 -0.00582 -0.01534 0.00394 -0.01140 2.05113 R9 2.80039 -0.02936 -0.08004 0.00928 -0.07057 2.72982 R10 2.64846 -0.07437 -0.16574 -0.04253 -0.20827 2.44020 R11 2.52768 0.00518 0.00678 0.00251 0.00929 2.53697 R12 2.06253 -0.00582 -0.01534 0.00394 -0.01140 2.05113 R13 2.06592 -0.00623 -0.01533 0.00169 -0.01364 2.05228 R14 1.95471 -0.01930 -0.04340 0.00404 -0.03935 1.91536 R15 1.95471 -0.01930 -0.04340 0.00404 -0.03935 1.91536 A1 2.00516 -0.00226 -0.01039 0.01665 0.00562 2.01078 A2 1.90155 0.00232 0.00898 0.01057 0.01927 1.92082 A3 1.90303 -0.00026 -0.00096 -0.01090 -0.01176 1.89127 A4 1.90155 0.00232 0.00898 0.01057 0.01927 1.92082 A5 1.90303 -0.00026 -0.00096 -0.01090 -0.01176 1.89127 A6 1.84257 -0.00185 -0.00527 -0.01901 -0.02414 1.81843 A7 2.15208 -0.00329 -0.00364 -0.01444 -0.01816 2.13391 A8 2.04728 -0.00003 -0.00379 0.00653 0.00278 2.05005 A9 2.08377 0.00332 0.00745 0.00792 0.01541 2.09918 A10 2.08015 0.00142 -0.00284 0.01608 0.01351 2.09366 A11 2.12082 0.00038 0.00988 -0.02203 -0.01230 2.10852 A12 2.08160 -0.00177 -0.00690 0.00593 -0.00111 2.08049 A13 2.08932 0.00630 0.02503 -0.01696 0.00747 2.09680 A14 2.08906 -0.00270 -0.00948 0.01224 0.00140 2.09046 A15 2.08906 -0.00270 -0.00948 0.01224 0.00140 2.09046 A16 2.08015 0.00142 -0.00284 0.01608 0.01351 2.09366 A17 2.08160 -0.00177 -0.00690 0.00593 -0.00111 2.08049 A18 2.12082 0.00038 0.00988 -0.02203 -0.01230 2.10852 A19 2.15208 -0.00329 -0.00364 -0.01444 -0.01816 2.13391 A20 2.04728 -0.00003 -0.00379 0.00653 0.00278 2.05005 A21 2.08377 0.00332 0.00745 0.00792 0.01541 2.09918 A22 2.09492 0.00112 -0.00257 0.04594 0.01626 2.11118 A23 2.09492 0.00112 -0.00257 0.04594 0.01626 2.11118 A24 2.07313 -0.00149 0.00739 -0.01129 -0.03161 2.04152 D1 0.11304 -0.00224 -0.00986 -0.01956 -0.02944 0.08360 D2 -3.01587 -0.00247 -0.01156 -0.02085 -0.03238 -3.04826 D3 2.25169 0.00098 0.00157 0.01410 0.01574 2.26743 D4 -0.87723 0.00075 -0.00013 0.01280 0.01280 -0.86443 D5 -2.02868 -0.00011 -0.00036 -0.00863 -0.00902 -2.03770 D6 1.12559 -0.00034 -0.00205 -0.00992 -0.01196 1.11363 D7 -0.11304 0.00224 0.00986 0.01956 0.02944 -0.08360 D8 3.01587 0.00247 0.01156 0.02085 0.03238 3.04826 D9 -2.25169 -0.00098 -0.00157 -0.01410 -0.01574 -2.26743 D10 0.87723 -0.00075 0.00013 -0.01280 -0.01280 0.86443 D11 2.02868 0.00011 0.00036 0.00863 0.00902 2.03770 D12 -1.12559 0.00034 0.00205 0.00992 0.01196 -1.11363 D13 -0.02966 0.00006 -0.00130 0.00272 0.00154 -0.02812 D14 -3.13343 -0.00067 -0.00506 0.00342 -0.00158 -3.13501 D15 3.09900 0.00027 0.00033 0.00403 0.00446 3.10347 D16 -0.00476 -0.00045 -0.00342 0.00472 0.00134 -0.00342 D17 -0.06192 0.00173 0.01040 0.01795 0.02859 -0.03333 D18 -3.01324 -0.00335 -0.02073 -0.02828 -0.04921 -3.06245 D19 3.04270 0.00248 0.01449 0.01665 0.03141 3.07411 D20 0.09138 -0.00260 -0.01664 -0.02958 -0.04639 0.04500 D21 0.06192 -0.00173 -0.01040 -0.01795 -0.02859 0.03333 D22 -3.04270 -0.00248 -0.01449 -0.01665 -0.03141 -3.07411 D23 3.01324 0.00335 0.02073 0.02828 0.04921 3.06245 D24 -0.09138 0.00260 0.01664 0.02958 0.04639 -0.04500 D25 0.01349 0.00116 0.01164 -0.19142 -0.17762 -0.16413 D26 2.93786 0.00491 0.02410 0.23444 0.25580 -3.08953 D27 -2.93786 -0.00491 -0.02410 -0.23444 -0.25580 3.08953 D28 -0.01349 -0.00116 -0.01164 0.19142 0.17762 0.16413 D29 0.02966 -0.00006 0.00130 -0.00272 -0.00154 0.02812 D30 -3.09900 -0.00027 -0.00033 -0.00403 -0.00446 -3.10347 D31 3.13343 0.00067 0.00506 -0.00342 0.00158 3.13501 D32 0.00476 0.00045 0.00342 -0.00472 -0.00134 0.00342 Item Value Threshold Converged? Maximum Force 0.074367 0.000450 NO RMS Force 0.011075 0.000300 NO Maximum Displacement 0.254998 0.001800 NO RMS Displacement 0.071915 0.001200 NO Predicted change in Energy=-1.830921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050961 -0.018279 0.033223 2 6 0 0.057192 -0.019664 1.516963 3 6 0 1.194334 -0.069732 2.228810 4 6 0 2.466582 -0.159867 1.550565 5 6 0 2.516040 -0.237832 0.108959 6 6 0 1.379898 -0.187892 -0.604493 7 1 0 1.408036 -0.281603 -1.686095 8 1 0 3.475320 -0.368737 -0.381717 9 7 0 3.551332 -0.296229 2.237709 10 1 0 3.544978 -0.200252 3.246699 11 1 0 4.457232 -0.316276 1.783556 12 1 0 1.171106 -0.075677 3.313957 13 1 0 -0.903811 0.012428 2.021819 14 1 0 -0.644766 -0.777912 -0.340318 15 35 0 -0.724422 1.697207 -0.586255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483753 0.000000 3 C 2.475995 1.342507 0.000000 4 C 2.856151 2.413699 1.444560 0.000000 5 C 2.475995 2.841831 2.503783 1.444560 0.000000 6 C 1.483753 2.505678 2.841831 2.413699 1.342507 7 H 2.206139 3.486111 3.926454 3.407538 2.109931 8 H 3.467165 3.925613 3.479534 2.189725 1.085412 9 N 4.146036 3.578404 2.367872 1.291296 2.367872 10 H 4.750547 3.897338 2.564889 2.010333 3.302353 11 H 4.750547 4.418077 3.302353 2.010333 2.564889 12 H 3.467165 2.114977 1.085412 2.189725 3.479534 13 H 2.206139 1.086019 2.109931 3.407538 3.926454 14 H 1.095724 2.125365 3.237936 3.692953 3.237936 15 Br 1.981884 2.825260 3.837745 4.265821 3.837745 6 7 8 9 10 6 C 0.000000 7 H 1.086019 0.000000 8 H 2.114977 2.445948 0.000000 9 N 3.578404 4.471038 2.621532 0.000000 10 H 4.418077 5.376393 3.632993 1.013564 0.000000 11 H 3.897338 4.619230 2.378090 1.013564 1.728136 12 H 3.925613 5.009897 4.365008 2.621532 2.378090 13 H 3.486111 4.379466 5.009897 4.471038 4.619230 14 H 2.125365 2.504283 4.140562 4.948281 5.545659 15 Br 2.825260 3.110099 4.684847 5.498239 6.043149 11 12 13 14 15 11 H 0.000000 12 H 3.632993 0.000000 13 H 5.376393 2.445948 0.000000 14 H 5.545659 4.140562 2.504283 0.000000 15 Br 6.043149 4.684847 3.110099 2.488583 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647949 -0.694376 0.000000 2 6 0 0.704079 0.098572 1.252839 3 6 0 0.704079 1.441079 1.251892 4 6 0 0.683268 2.161556 -0.000000 5 6 0 0.704079 1.441079 -1.251892 6 6 0 0.704079 0.098572 -1.252839 7 1 0 0.755408 -0.448267 -2.189733 8 1 0 0.751914 1.997668 -2.182504 9 7 0 0.771908 3.449806 -0.000000 10 1 0 0.714156 3.976458 0.864068 11 1 0 0.714156 3.976458 -0.864068 12 1 0 0.751914 1.997668 2.182504 13 1 0 0.755408 -0.448267 2.189733 14 1 0 1.438186 -1.453413 0.000000 15 35 0 -1.033420 -1.743596 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8039646 0.7340871 0.6759115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.8303988429 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.86D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199495/Gau-1669239.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 -0.000000 -0.000000 -0.004098 Ang= -0.47 deg. Initial guess 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') (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") (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') (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") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. SCF Done: E(RB3LYP) = -2861.56866813 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003154686 -0.010611883 0.002808418 2 6 -0.001226345 0.002075172 -0.000771997 3 6 0.000094059 0.000911325 -0.001026290 4 6 -0.025179526 -0.008032555 -0.015062204 5 6 -0.000811139 0.001026453 0.000425536 6 6 -0.001085852 0.002057303 -0.000997332 7 1 -0.000593418 0.001384553 0.001752989 8 1 -0.000663931 0.000612334 0.001161943 9 7 0.024484260 0.006982753 0.014711961 10 1 0.001437508 -0.002150056 -0.000477861 11 1 0.000056805 -0.001974452 0.001736616 12 1 0.000788126 0.000427655 -0.001166978 13 1 0.001402400 0.001130716 -0.001448054 14 1 0.000036091 0.002669737 -0.000189203 15 35 -0.001893725 0.003490944 -0.001457544 ------------------------------------------------------------------- Cartesian Forces: Max 0.025179526 RMS 0.006651720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030020035 RMS 0.003785875 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.17D-02 DEPred=-1.83D-02 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 8.4853D-01 1.5758D+00 Trust test= 6.40D-01 RLast= 5.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00262 0.00446 0.00480 0.01042 Eigenvalues --- 0.01202 0.01606 0.01610 0.01957 0.01979 Eigenvalues --- 0.04923 0.06964 0.11123 0.15402 0.15879 Eigenvalues --- 0.15988 0.15998 0.15999 0.16000 0.16078 Eigenvalues --- 0.17048 0.21987 0.22187 0.23401 0.24830 Eigenvalues --- 0.28304 0.28791 0.30571 0.30860 0.32031 Eigenvalues --- 0.33170 0.33210 0.33404 0.33448 0.37489 Eigenvalues --- 0.37774 0.46277 0.54845 0.58740 RFO step: Lambda=-6.04652298D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.14605. Iteration 1 RMS(Cart)= 0.05623623 RMS(Int)= 0.01289739 Iteration 2 RMS(Cart)= 0.01701423 RMS(Int)= 0.00400354 Iteration 3 RMS(Cart)= 0.00024704 RMS(Int)= 0.00399960 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00399960 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80389 -0.00242 0.00313 -0.00884 -0.00785 2.79604 R2 2.80389 -0.00242 0.00313 -0.00884 -0.00785 2.79604 R3 2.07062 -0.00181 0.00227 -0.00706 -0.00479 2.06583 R4 3.74522 0.00422 -0.00353 0.02627 0.02273 3.76795 R5 2.53697 0.00021 -0.00136 0.00124 -0.00012 2.53685 R6 2.05228 -0.00188 0.00199 -0.00690 -0.00491 2.04737 R7 2.72982 -0.00128 0.01031 -0.01769 -0.00518 2.72464 R8 2.05113 -0.00119 0.00167 -0.00501 -0.00334 2.04779 R9 2.72982 -0.00128 0.01031 -0.01769 -0.00518 2.72464 R10 2.44020 0.03002 0.03042 0.05146 0.08187 2.52207 R11 2.53697 0.00021 -0.00136 0.00124 -0.00012 2.53685 R12 2.05113 -0.00119 0.00167 -0.00501 -0.00334 2.04779 R13 2.05228 -0.00188 0.00199 -0.00690 -0.00491 2.04737 R14 1.91536 -0.00069 0.00575 -0.00747 -0.00172 1.91363 R15 1.91536 -0.00069 0.00575 -0.00747 -0.00172 1.91363 A1 2.01078 -0.00008 -0.00082 0.00257 -0.00119 2.00959 A2 1.92082 0.00100 -0.00281 0.02172 0.01951 1.94034 A3 1.89127 -0.00060 0.00172 -0.01578 -0.01334 1.87793 A4 1.92082 0.00100 -0.00281 0.02172 0.01951 1.94034 A5 1.89127 -0.00060 0.00172 -0.01578 -0.01334 1.87793 A6 1.81843 -0.00088 0.00353 -0.01816 -0.01475 1.80368 A7 2.13391 0.00008 0.00265 -0.00106 0.00147 2.13538 A8 2.05005 -0.00071 -0.00041 -0.00416 -0.00462 2.04544 A9 2.09918 0.00063 -0.00225 0.00542 0.00312 2.10229 A10 2.09366 0.00080 -0.00197 0.00113 0.00334 2.09700 A11 2.10852 0.00037 0.00180 0.00459 0.00420 2.11273 A12 2.08049 -0.00115 0.00016 -0.00509 -0.00711 2.07338 A13 2.09680 -0.00154 -0.00109 0.00550 -0.00678 2.09001 A14 2.09046 0.00090 -0.00020 0.01502 -0.00633 2.08413 A15 2.09046 0.00090 -0.00020 0.01502 -0.00633 2.08413 A16 2.09366 0.00080 -0.00197 0.00113 0.00334 2.09700 A17 2.08049 -0.00115 0.00016 -0.00509 -0.00711 2.07338 A18 2.10852 0.00037 0.00180 0.00459 0.00420 2.11273 A19 2.13391 0.00008 0.00265 -0.00106 0.00147 2.13538 A20 2.05005 -0.00071 -0.00041 -0.00416 -0.00462 2.04544 A21 2.09918 0.00063 -0.00225 0.00542 0.00312 2.10229 A22 2.11118 0.00137 -0.00237 0.00735 0.00795 2.11913 A23 2.11118 0.00137 -0.00237 0.00735 0.00795 2.11913 A24 2.04152 -0.00210 0.00462 -0.01256 -0.00494 2.03658 D1 0.08360 -0.00137 0.00430 -0.06891 -0.06457 0.01903 D2 -3.04826 -0.00166 0.00473 -0.09206 -0.08721 -3.13547 D3 2.26743 0.00075 -0.00230 -0.01948 -0.02198 2.24544 D4 -0.86443 0.00046 -0.00187 -0.04263 -0.04462 -0.90905 D5 -2.03770 -0.00009 0.00132 -0.03825 -0.03676 -2.07446 D6 1.11363 -0.00038 0.00175 -0.06140 -0.05940 1.05423 D7 -0.08360 0.00137 -0.00430 0.06891 0.06457 -0.01903 D8 3.04826 0.00166 -0.00473 0.09206 0.08721 3.13547 D9 -2.26743 -0.00075 0.00230 0.01948 0.02198 -2.24544 D10 0.86443 -0.00046 0.00187 0.04263 0.04462 0.90905 D11 2.03770 0.00009 -0.00132 0.03825 0.03676 2.07446 D12 -1.11363 0.00038 -0.00175 0.06140 0.05940 -1.05423 D13 -0.02812 0.00036 -0.00022 -0.01465 -0.01472 -0.04284 D14 -3.13501 -0.00040 0.00023 -0.03602 -0.03573 3.11245 D15 3.10347 0.00065 -0.00065 0.00908 0.00860 3.11207 D16 -0.00342 -0.00011 -0.00020 -0.01229 -0.01241 -0.01583 D17 -0.03333 0.00078 -0.00418 0.10324 0.09839 0.06506 D18 -3.06245 -0.00201 0.00719 -0.26146 -0.25335 2.96739 D19 3.07411 0.00156 -0.00459 0.12446 0.11915 -3.08992 D20 0.04500 -0.00123 0.00677 -0.24025 -0.23259 -0.18760 D21 0.03333 -0.00078 0.00418 -0.10324 -0.09839 -0.06506 D22 -3.07411 -0.00156 0.00459 -0.12446 -0.11915 3.08992 D23 3.06245 0.00201 -0.00719 0.26146 0.25335 -2.96739 D24 -0.04500 0.00123 -0.00677 0.24025 0.23259 0.18760 D25 -0.16413 0.00298 0.02594 0.18649 0.21185 0.04772 D26 -3.08953 -0.00035 -0.03736 0.17626 0.13867 -2.95086 D27 3.08953 0.00035 0.03736 -0.17626 -0.13867 2.95086 D28 0.16413 -0.00298 -0.02594 -0.18649 -0.21185 -0.04772 D29 0.02812 -0.00036 0.00022 0.01465 0.01472 0.04284 D30 -3.10347 -0.00065 0.00065 -0.00908 -0.00860 -3.11207 D31 3.13501 0.00040 -0.00023 0.03602 0.03573 -3.11245 D32 0.00342 0.00011 0.00020 0.01229 0.01241 0.01583 Item Value Threshold Converged? Maximum Force 0.030020 0.000450 NO RMS Force 0.003786 0.000300 NO Maximum Displacement 0.331447 0.001800 NO RMS Displacement 0.066163 0.001200 NO Predicted change in Energy=-4.613560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045344 -0.030092 0.030658 2 6 0 0.052775 -0.028882 1.510239 3 6 0 1.184209 -0.147388 2.222960 4 6 0 2.446451 -0.335262 1.551922 5 6 0 2.500824 -0.314841 0.111274 6 6 0 1.371278 -0.196575 -0.604478 7 1 0 1.403648 -0.208129 -1.687353 8 1 0 3.464083 -0.409034 -0.376112 9 7 0 3.579709 -0.251173 2.251829 10 1 0 3.571786 -0.098566 3.252884 11 1 0 4.481837 -0.214310 1.793276 12 1 0 1.168286 -0.117044 3.306062 13 1 0 -0.901669 0.085072 2.010090 14 1 0 -0.673435 -0.755223 -0.359992 15 35 0 -0.695112 1.721129 -0.569878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479600 0.000000 3 C 2.473249 1.342446 0.000000 4 C 2.858791 2.413564 1.441819 0.000000 5 C 2.473249 2.834047 2.494140 1.441819 0.000000 6 C 1.479600 2.497719 2.834047 2.413564 1.342446 7 H 2.197328 3.475857 3.916937 3.405364 2.109560 8 H 3.463644 3.916613 3.467197 2.181360 1.083644 9 N 4.180217 3.610905 2.397921 1.334622 2.397921 10 H 4.777366 3.927482 2.600702 2.053211 3.326177 11 H 4.777366 4.441969 3.326177 2.053211 2.600702 12 H 3.463644 2.115920 1.083644 2.181360 3.467197 13 H 2.197328 1.083421 2.109560 3.405364 3.916937 14 H 1.093191 2.133709 3.239128 3.683133 3.239128 15 Br 1.993914 2.819354 3.850084 4.312794 3.850084 6 7 8 9 10 6 C 0.000000 7 H 1.083421 0.000000 8 H 2.115920 2.450532 0.000000 9 N 3.610905 4.500472 2.635216 0.000000 10 H 4.441969 5.396182 3.643844 1.012652 0.000000 11 H 3.927482 4.646511 2.404160 1.012652 1.723961 12 H 3.916613 4.999789 4.349063 2.635216 2.404160 13 H 3.475857 4.367098 4.999789 4.500472 4.646511 14 H 2.133709 2.524971 4.152007 5.016464 5.613019 15 Br 2.819354 3.061957 4.676969 5.488725 6.010925 11 12 13 14 15 11 H 0.000000 12 H 3.643844 0.000000 13 H 5.396182 2.450532 0.000000 14 H 5.613019 4.152007 2.524971 0.000000 15 Br 6.010925 4.676969 3.061957 2.485326 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687615 -0.678167 0.000000 2 6 0 0.700367 0.115182 1.248859 3 6 0 0.700367 1.457627 1.247070 4 6 0 0.741050 2.180124 -0.000000 5 6 0 0.700367 1.457627 -1.247070 6 6 0 0.700367 0.115182 -1.248859 7 1 0 0.697462 -0.432675 -2.183549 8 1 0 0.682783 2.017797 -2.174531 9 7 0 0.539375 3.499420 -0.000000 10 1 0 0.398579 4.011894 0.861981 11 1 0 0.398579 4.011894 -0.861981 12 1 0 0.682783 2.017797 2.174531 13 1 0 0.697462 -0.432675 2.183549 14 1 0 1.483719 -1.427356 0.000000 15 35 0 -0.977079 -1.775659 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7334712 0.7302570 0.6761082 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.6286419348 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.96D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199495/Gau-1669239.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999821 0.000000 0.000000 -0.018903 Ang= -2.17 deg. Initial guess 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') (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") (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") (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") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. SCF Done: E(RB3LYP) = -2861.56709678 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002787172 -0.006128730 0.002223771 2 6 -0.002551637 -0.000122131 -0.001154520 3 6 0.002643596 -0.010323199 0.001736875 4 6 0.012784326 0.031824398 0.005447273 5 6 0.001991075 -0.010240208 0.002783438 6 6 -0.002170208 -0.000170643 -0.001766285 7 1 0.000258064 0.001503305 0.000152275 8 1 -0.000225359 -0.000283079 -0.000282920 9 7 -0.013076617 -0.005291143 -0.007733556 10 1 -0.000557243 -0.002557025 -0.000496524 11 1 -0.000871759 -0.002517023 0.000007920 12 1 -0.000372722 -0.000264337 -0.000046568 13 1 0.000356912 0.001490733 -0.000006266 14 1 -0.000185910 0.000869633 -0.000184873 15 35 -0.000809689 0.002209448 -0.000680038 ------------------------------------------------------------------- Cartesian Forces: Max 0.031824398 RMS 0.006306932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017282119 RMS 0.002737254 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.57D-03 DEPred=-4.61D-03 R=-3.41D-01 Trust test=-3.41D-01 RLast= 6.81D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00343 0.00386 0.00955 0.01207 Eigenvalues --- 0.01540 0.01612 0.01730 0.01983 0.02549 Eigenvalues --- 0.04442 0.07061 0.11311 0.14622 0.15874 Eigenvalues --- 0.15997 0.15999 0.16000 0.16002 0.16051 Eigenvalues --- 0.16859 0.21974 0.22172 0.23247 0.24250 Eigenvalues --- 0.26765 0.28300 0.29759 0.30867 0.31973 Eigenvalues --- 0.32968 0.33210 0.33357 0.33404 0.36574 Eigenvalues --- 0.37774 0.42870 0.54831 0.58761 RFO step: Lambda=-3.44206194D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.60169. Iteration 1 RMS(Cart)= 0.07253054 RMS(Int)= 0.02389784 Iteration 2 RMS(Cart)= 0.02701124 RMS(Int)= 0.00507935 Iteration 3 RMS(Cart)= 0.00135497 RMS(Int)= 0.00489903 Iteration 4 RMS(Cart)= 0.00000548 RMS(Int)= 0.00489902 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00489902 ClnCor: largest displacement from symmetrization is 5.72D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79604 -0.00064 0.00472 -0.01414 -0.00939 2.78665 R2 2.79604 -0.00064 0.00472 -0.01414 -0.00939 2.78665 R3 2.06583 -0.00039 0.00288 -0.00983 -0.00695 2.05888 R4 3.76795 0.00245 -0.01368 0.04092 0.02724 3.79519 R5 2.53685 0.00134 0.00007 0.00270 0.00277 2.53963 R6 2.04737 -0.00016 0.00295 -0.00928 -0.00632 2.04105 R7 2.72464 -0.00173 0.00312 -0.02332 -0.02024 2.70440 R8 2.04779 -0.00005 0.00201 -0.00654 -0.00453 2.04326 R9 2.72464 -0.00173 0.00312 -0.02332 -0.02024 2.70440 R10 2.52207 -0.01728 -0.04926 0.04517 -0.00409 2.51798 R11 2.53685 0.00134 0.00007 0.00270 0.00277 2.53963 R12 2.04779 -0.00005 0.00201 -0.00654 -0.00453 2.04326 R13 2.04737 -0.00016 0.00295 -0.00928 -0.00632 2.04105 R14 1.91363 -0.00087 0.00104 -0.01068 -0.00965 1.90399 R15 1.91363 -0.00087 0.00104 -0.01068 -0.00965 1.90399 A1 2.00959 0.00114 0.00072 0.00265 0.00362 2.01321 A2 1.94034 -0.00019 -0.01174 0.02429 0.01246 1.95280 A3 1.87793 -0.00042 0.00803 -0.01684 -0.00884 1.86909 A4 1.94034 -0.00019 -0.01174 0.02429 0.01246 1.95280 A5 1.87793 -0.00042 0.00803 -0.01684 -0.00884 1.86909 A6 1.80368 -0.00007 0.00888 -0.02423 -0.01536 1.78832 A7 2.13538 -0.00079 -0.00088 -0.00439 -0.00504 2.13034 A8 2.04544 0.00050 0.00278 -0.00385 -0.00113 2.04431 A9 2.10229 0.00029 -0.00187 0.00807 0.00614 2.10843 A10 2.09700 -0.00059 -0.00201 0.00335 0.00123 2.09823 A11 2.11273 -0.00006 -0.00253 0.00355 0.00072 2.11344 A12 2.07338 0.00066 0.00428 -0.00624 -0.00226 2.07112 A13 2.09001 0.00182 0.00408 0.00195 0.00575 2.09576 A14 2.08413 -0.00013 0.00381 0.00590 0.00927 2.09340 A15 2.08413 -0.00013 0.00381 0.00590 0.00927 2.09340 A16 2.09700 -0.00059 -0.00201 0.00335 0.00123 2.09823 A17 2.07338 0.00066 0.00428 -0.00624 -0.00226 2.07112 A18 2.11273 -0.00006 -0.00253 0.00355 0.00072 2.11344 A19 2.13538 -0.00079 -0.00088 -0.00439 -0.00504 2.13034 A20 2.04544 0.00050 0.00278 -0.00385 -0.00113 2.04431 A21 2.10229 0.00029 -0.00187 0.00807 0.00614 2.10843 A22 2.11913 -0.00018 -0.00478 0.02678 -0.00135 2.11778 A23 2.11913 -0.00018 -0.00478 0.02678 -0.00135 2.11778 A24 2.03658 0.00081 0.00297 0.00137 -0.01983 2.01675 D1 0.01903 -0.00004 0.03885 -0.05072 -0.01193 0.00710 D2 -3.13547 -0.00010 0.05247 -0.06682 -0.01445 3.13326 D3 2.24544 0.00049 0.01323 0.00700 0.02027 2.26571 D4 -0.90905 0.00043 0.02685 -0.00910 0.01774 -0.89131 D5 -2.07446 0.00008 0.02212 -0.01875 0.00339 -2.07107 D6 1.05423 0.00002 0.03574 -0.03485 0.00086 1.05510 D7 -0.01903 0.00004 -0.03885 0.05072 0.01193 -0.00710 D8 3.13547 0.00010 -0.05247 0.06682 0.01445 -3.13326 D9 -2.24544 -0.00049 -0.01323 -0.00700 -0.02027 -2.26571 D10 0.90905 -0.00043 -0.02685 0.00910 -0.01774 0.89131 D11 2.07446 -0.00008 -0.02212 0.01875 -0.00339 2.07107 D12 -1.05423 -0.00002 -0.03574 0.03485 -0.00086 -1.05510 D13 -0.04284 0.00176 0.00885 0.04175 0.05052 0.00768 D14 3.11245 0.00115 0.02150 -0.01505 0.00640 3.11885 D15 3.11207 0.00182 -0.00517 0.05846 0.05319 -3.11793 D16 -0.01583 0.00121 0.00747 0.00165 0.00907 -0.00676 D17 0.06506 -0.00335 -0.05920 -0.02891 -0.08804 -0.02298 D18 2.96739 0.00404 0.15244 0.03680 0.18913 -3.12667 D19 -3.08992 -0.00276 -0.07169 0.02670 -0.04496 -3.13488 D20 -0.18760 0.00462 0.13995 0.09240 0.23221 0.04462 D21 -0.06506 0.00335 0.05920 0.02891 0.08804 0.02298 D22 3.08992 0.00276 0.07169 -0.02670 0.04496 3.13488 D23 -2.96739 -0.00404 -0.15244 -0.03680 -0.18913 3.12667 D24 0.18760 -0.00462 -0.13995 -0.09240 -0.23221 -0.04462 D25 0.04772 -0.00185 -0.12747 0.20180 0.07143 0.11915 D26 -2.95086 -0.00578 -0.08343 -0.26673 -0.34774 2.98459 D27 2.95086 0.00578 0.08343 0.26673 0.34774 -2.98459 D28 -0.04772 0.00185 0.12747 -0.20180 -0.07143 -0.11915 D29 0.04284 -0.00176 -0.00885 -0.04175 -0.05052 -0.00768 D30 -3.11207 -0.00182 0.00517 -0.05846 -0.05319 3.11793 D31 -3.11245 -0.00115 -0.02150 0.01505 -0.00640 -3.11885 D32 0.01583 -0.00121 -0.00747 -0.00165 -0.00907 0.00676 Item Value Threshold Converged? Maximum Force 0.017282 0.000450 NO RMS Force 0.002737 0.000300 NO Maximum Displacement 0.387024 0.001800 NO RMS Displacement 0.095018 0.001200 NO Predicted change in Energy=-3.443298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046496 -0.073080 0.034785 2 6 0 0.056229 -0.020109 1.508432 3 6 0 1.197719 -0.064769 2.216323 4 6 0 2.458319 -0.157386 1.545217 5 6 0 2.506728 -0.231255 0.116835 6 6 0 1.371815 -0.187431 -0.601605 7 1 0 1.398754 -0.220539 -1.680837 8 1 0 3.471689 -0.294264 -0.366877 9 7 0 3.585636 -0.218504 2.252934 10 1 0 3.570232 -0.303370 3.256782 11 1 0 4.470116 -0.417821 1.813481 12 1 0 1.188043 -0.003819 3.295808 13 1 0 -0.898891 0.071686 2.004300 14 1 0 -0.650060 -0.822286 -0.340100 15 35 0 -0.772812 1.642632 -0.612098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474631 0.000000 3 C 2.466676 1.343914 0.000000 4 C 2.846999 2.406291 1.431109 0.000000 5 C 2.466676 2.825964 2.479731 1.431109 0.000000 6 C 1.474631 2.492192 2.825964 2.406291 1.343914 7 H 2.189453 3.466120 3.905449 3.396187 2.111716 8 H 3.455749 3.906061 3.449134 2.168353 1.081248 9 N 4.179335 3.612528 2.393140 1.332457 2.393140 10 H 4.780274 3.935122 2.601596 2.046245 3.315947 11 H 4.780274 4.442255 3.315947 2.046245 2.601596 12 H 3.455749 2.115652 1.081248 2.168353 3.449134 13 H 2.189453 1.080076 2.111716 3.396187 3.905449 14 H 1.089513 2.135276 3.243982 3.695745 3.243982 15 Br 2.008330 2.819337 3.846840 4.281855 3.846840 6 7 8 9 10 6 C 0.000000 7 H 1.080076 0.000000 8 H 2.115652 2.455399 0.000000 9 N 3.612528 4.500778 2.623381 0.000000 10 H 4.442255 5.394651 3.625010 1.007547 0.000000 11 H 3.935122 4.656440 2.401267 1.007547 1.704702 12 H 3.906061 4.985816 4.326044 2.623381 2.401267 13 H 3.466120 4.352563 4.985816 4.500778 4.656440 14 H 2.135276 2.521372 4.155519 5.002949 5.569354 15 Br 2.819337 3.054391 4.671989 5.537896 6.133285 11 12 13 14 15 11 H 0.000000 12 H 3.625010 0.000000 13 H 5.394651 2.455399 0.000000 14 H 5.569354 4.155519 2.521372 0.000000 15 Br 6.133285 4.671989 3.054391 2.482916 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680454 -0.677870 -0.000000 2 6 0 0.685198 0.110648 1.246096 3 6 0 0.685198 1.454547 1.239866 4 6 0 0.671008 2.169113 0.000000 5 6 0 0.685198 1.454547 -1.239866 6 6 0 0.685198 0.110648 -1.246096 7 1 0 0.673891 -0.438161 -2.176281 8 1 0 0.667656 2.017194 -2.163022 9 7 0 0.688313 3.501458 0.000000 10 1 0 0.813555 4.023917 0.852351 11 1 0 0.813555 4.023917 -0.852351 12 1 0 0.667656 2.017194 2.163022 13 1 0 0.673891 -0.438161 2.176281 14 1 0 1.456993 -1.442086 -0.000000 15 35 0 -1.003969 -1.771538 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8571619 0.7264763 0.6704077 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.8682334475 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.82D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199495/Gau-1669239.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999968 -0.000000 0.000000 -0.008040 Ang= -0.92 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999940 0.000000 0.000000 0.010918 Ang= 1.25 deg. Initial guess 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') (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") (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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -2861.56944984 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001403308 0.001243949 0.000776305 2 6 -0.000146484 0.000772254 -0.000285707 3 6 -0.002041310 0.003784913 0.003067896 4 6 0.012300879 -0.007427926 0.008258492 5 6 0.002106954 0.003257318 -0.003585405 6 6 -0.000265492 0.000787390 -0.000094833 7 1 0.000634136 -0.001147870 -0.002023418 8 1 0.001040052 -0.000720547 -0.001449368 9 7 -0.013287941 -0.003513680 -0.008006264 10 1 -0.001496034 0.002830291 0.004176558 11 1 0.003271674 0.002223912 -0.003470255 12 1 -0.000886218 -0.000475555 0.001640130 13 1 -0.001609327 -0.000862536 0.001574819 14 1 -0.000889316 -0.001152455 -0.000463092 15 35 -0.000134881 0.000400542 -0.000115859 ------------------------------------------------------------------- Cartesian Forces: Max 0.013287941 RMS 0.003846997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013687902 RMS 0.002233396 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 DE= -7.82D-04 DEPred=-3.44D-03 R= 2.27D-01 Trust test= 2.27D-01 RLast= 5.82D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00385 0.00744 0.00937 0.01211 Eigenvalues --- 0.01601 0.01616 0.01773 0.01985 0.02281 Eigenvalues --- 0.03935 0.07115 0.11495 0.13787 0.15990 Eigenvalues --- 0.15996 0.15997 0.16000 0.16018 0.16134 Eigenvalues --- 0.16807 0.21999 0.22087 0.23757 0.24980 Eigenvalues --- 0.28302 0.29180 0.29785 0.30866 0.31971 Eigenvalues --- 0.33131 0.33210 0.33404 0.33438 0.37774 Eigenvalues --- 0.38028 0.49451 0.54806 0.58675 RFO step: Lambda=-1.36049054D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.43614. Iteration 1 RMS(Cart)= 0.05936338 RMS(Int)= 0.00831039 Iteration 2 RMS(Cart)= 0.00875084 RMS(Int)= 0.00153975 Iteration 3 RMS(Cart)= 0.00011392 RMS(Int)= 0.00153498 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00153498 ClnCor: largest displacement from symmetrization is 2.35D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78665 0.00208 0.00752 -0.00482 0.00269 2.78934 R2 2.78665 0.00208 0.00752 -0.00482 0.00269 2.78934 R3 2.05888 0.00152 0.00512 -0.00303 0.00208 2.06097 R4 3.79519 0.00043 -0.02180 0.02874 0.00695 3.80214 R5 2.53963 0.00059 -0.00116 0.00190 0.00074 2.54037 R6 2.04105 0.00207 0.00490 -0.00195 0.00295 2.04400 R7 2.70440 0.00480 0.01109 -0.00067 0.01043 2.71483 R8 2.04326 0.00162 0.00343 -0.00100 0.00243 2.04569 R9 2.70440 0.00480 0.01109 -0.00067 0.01043 2.71483 R10 2.51798 -0.01369 -0.03392 0.02302 -0.01090 2.50707 R11 2.53963 0.00059 -0.00116 0.00190 0.00074 2.54037 R12 2.04326 0.00162 0.00343 -0.00100 0.00243 2.04569 R13 2.04105 0.00207 0.00490 -0.00195 0.00295 2.04400 R14 1.90399 0.00395 0.00496 0.00138 0.00634 1.91033 R15 1.90399 0.00395 0.00496 0.00138 0.00634 1.91033 A1 2.01321 0.00217 -0.00106 0.00638 0.00580 2.01901 A2 1.95280 -0.00084 -0.01394 0.01221 -0.00139 1.95141 A3 1.86909 -0.00049 0.00967 -0.01093 -0.00124 1.86785 A4 1.95280 -0.00084 -0.01394 0.01221 -0.00139 1.95141 A5 1.86909 -0.00049 0.00967 -0.01093 -0.00124 1.86785 A6 1.78832 0.00030 0.01313 -0.01439 -0.00148 1.78684 A7 2.13034 -0.00037 0.00156 -0.00259 -0.00090 2.12943 A8 2.04431 0.00085 0.00251 0.00016 0.00264 2.04695 A9 2.10843 -0.00048 -0.00404 0.00242 -0.00164 2.10679 A10 2.09823 -0.00147 -0.00199 -0.00233 -0.00398 2.09425 A11 2.11344 -0.00012 -0.00215 0.00173 -0.00025 2.11319 A12 2.07112 0.00161 0.00409 0.00029 0.00454 2.07566 A13 2.09576 0.00153 0.00045 0.00377 0.00396 2.09972 A14 2.09340 -0.00074 -0.00128 -0.00018 -0.00191 2.09149 A15 2.09340 -0.00074 -0.00128 -0.00018 -0.00191 2.09149 A16 2.09823 -0.00147 -0.00199 -0.00233 -0.00398 2.09425 A17 2.07112 0.00161 0.00409 0.00029 0.00454 2.07566 A18 2.11344 -0.00012 -0.00215 0.00173 -0.00025 2.11319 A19 2.13034 -0.00037 0.00156 -0.00259 -0.00090 2.12943 A20 2.04431 0.00085 0.00251 0.00016 0.00264 2.04695 A21 2.10843 -0.00048 -0.00404 0.00242 -0.00164 2.10679 A22 2.11778 -0.00061 -0.00288 0.01496 0.00467 2.12246 A23 2.11778 -0.00061 -0.00288 0.01496 0.00467 2.12246 A24 2.01675 0.00221 0.01080 0.01201 0.01535 2.03210 D1 0.00710 0.00004 0.03337 -0.02827 0.00518 0.01228 D2 3.13326 0.00039 0.04434 -0.02897 0.01544 -3.13449 D3 2.26571 0.00001 0.00075 0.00653 0.00716 2.27287 D4 -0.89131 0.00035 0.01172 0.00583 0.01741 -0.87390 D5 -2.07107 -0.00032 0.01456 -0.01058 0.00406 -2.06701 D6 1.05510 0.00003 0.02553 -0.01127 0.01431 1.06940 D7 -0.00710 -0.00004 -0.03337 0.02827 -0.00518 -0.01228 D8 -3.13326 -0.00039 -0.04434 0.02897 -0.01544 3.13449 D9 -2.26571 -0.00001 -0.00075 -0.00653 -0.00716 -2.27287 D10 0.89131 -0.00035 -0.01172 -0.00583 -0.01741 0.87390 D11 2.07107 0.00032 -0.01456 0.01058 -0.00406 2.06701 D12 -1.05510 -0.00003 -0.02553 0.01127 -0.01431 -1.06940 D13 0.00768 -0.00050 -0.01561 0.01203 -0.00359 0.00409 D14 3.11885 0.00014 0.01279 -0.00018 0.01268 3.13153 D15 -3.11793 -0.00087 -0.02695 0.01278 -0.01423 -3.13216 D16 -0.00676 -0.00023 0.00146 0.00056 0.00205 -0.00471 D17 -0.02298 0.00093 -0.00452 0.00614 0.00163 -0.02135 D18 -3.12667 -0.00092 0.02801 -0.09790 -0.06999 3.08653 D19 -3.13488 0.00034 -0.03236 0.01803 -0.01422 3.13409 D20 0.04462 -0.00151 0.00017 -0.08600 -0.08583 -0.04122 D21 0.02298 -0.00093 0.00452 -0.00614 -0.00163 0.02135 D22 3.13488 -0.00034 0.03236 -0.01803 0.01422 -3.13409 D23 3.12667 0.00092 -0.02801 0.09790 0.06999 -3.08653 D24 -0.04462 0.00151 -0.00017 0.08600 0.08583 0.04122 D25 0.11915 -0.00139 -0.12355 -0.04078 -0.16406 -0.04491 D26 2.98459 0.00328 0.09118 0.14476 0.23546 -3.06313 D27 -2.98459 -0.00328 -0.09118 -0.14476 -0.23546 3.06313 D28 -0.11915 0.00139 0.12355 0.04078 0.16406 0.04491 D29 -0.00768 0.00050 0.01561 -0.01203 0.00359 -0.00409 D30 3.11793 0.00087 0.02695 -0.01278 0.01423 3.13216 D31 -3.11885 -0.00014 -0.01279 0.00018 -0.01268 -3.13153 D32 0.00676 0.00023 -0.00146 -0.00056 -0.00205 0.00471 Item Value Threshold Converged? Maximum Force 0.013688 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.270852 0.001800 NO RMS Displacement 0.064475 0.001200 NO Predicted change in Energy=-1.465185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049118 -0.051786 0.034731 2 6 0 0.052060 -0.028213 1.510593 3 6 0 1.188946 -0.117730 2.222373 4 6 0 2.451529 -0.235706 1.547194 5 6 0 2.504498 -0.285048 0.112390 6 6 0 1.371326 -0.196003 -0.605347 7 1 0 1.398549 -0.223111 -1.686303 8 1 0 3.467305 -0.381219 -0.373032 9 7 0 3.576229 -0.260696 2.250415 10 1 0 3.574507 -0.160042 3.256293 11 1 0 4.481730 -0.275426 1.801219 12 1 0 1.174437 -0.089601 3.304445 13 1 0 -0.904050 0.069744 2.006780 14 1 0 -0.671454 -0.770348 -0.357557 15 35 0 -0.714718 1.704867 -0.580812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476053 0.000000 3 C 2.467658 1.344304 0.000000 4 C 2.844811 2.408702 1.436628 0.000000 5 C 2.467658 2.834676 2.492128 1.436628 0.000000 6 C 1.476053 2.499164 2.834676 2.408702 1.344304 7 H 2.193690 3.474358 3.915710 3.400651 2.112405 8 H 3.458150 3.916192 3.463593 2.177209 1.082535 9 N 4.170541 3.608484 2.391725 1.326686 2.391725 10 H 4.776877 3.933507 2.600324 2.046418 3.323352 11 H 4.776877 4.446072 3.323352 2.046418 2.600324 12 H 3.458150 2.116932 1.082535 2.177209 3.463593 13 H 2.193690 1.081639 2.112405 3.400651 3.915710 14 H 1.090616 2.136404 3.247004 3.696882 3.247004 15 Br 2.012006 2.822320 3.847550 4.280111 3.847550 6 7 8 9 10 6 C 0.000000 7 H 1.081639 0.000000 8 H 2.116932 2.455490 0.000000 9 N 3.608484 4.499050 2.628471 0.000000 10 H 4.446072 5.400743 3.637637 1.010903 0.000000 11 H 3.933507 4.655271 2.401586 1.010903 1.718606 12 H 3.916192 4.997561 4.343514 2.628471 2.401586 13 H 3.474358 4.361948 4.997561 4.499050 4.655271 14 H 2.136404 2.519910 4.157041 5.010397 5.608972 15 Br 2.822320 3.066775 4.678060 5.503773 6.049687 11 12 13 14 15 11 H 0.000000 12 H 3.637637 0.000000 13 H 5.400743 2.455490 0.000000 14 H 5.608972 4.157041 2.519910 0.000000 15 Br 6.049687 4.678060 3.066775 2.485640 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694358 -0.677793 -0.000000 2 6 0 0.702540 0.107835 1.249582 3 6 0 0.702540 1.452134 1.246064 4 6 0 0.689320 2.167013 0.000000 5 6 0 0.702540 1.452134 -1.246064 6 6 0 0.702540 0.107835 -1.249582 7 1 0 0.703645 -0.442119 -2.180974 8 1 0 0.699274 2.013349 -2.171757 9 7 0 0.626017 3.492188 0.000000 10 1 0 0.547726 4.018870 0.859303 11 1 0 0.547726 4.018870 -0.859303 12 1 0 0.699274 2.013349 2.171757 13 1 0 0.703645 -0.442119 2.180974 14 1 0 1.467465 -1.447047 -0.000000 15 35 0 -0.997540 -1.766669 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7604531 0.7302151 0.6753270 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.5940714358 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.87D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199495/Gau-1669239.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.000000 -0.000000 -0.004480 Ang= -0.51 deg. Initial guess 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") (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') (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") (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") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. SCF Done: E(RB3LYP) = -2861.57041179 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410565 0.001213970 0.000159717 2 6 0.000422724 -0.000698257 -0.000183249 3 6 -0.000822489 -0.000757423 0.000703365 4 6 0.008546306 0.003444673 0.005055376 5 6 0.000210933 -0.000888858 -0.000954116 6 6 -0.000026166 -0.000641165 0.000536713 7 1 0.000289329 -0.000068112 -0.000946804 8 1 0.000434592 -0.000071118 -0.000550967 9 7 -0.007548367 0.001668255 -0.004838618 10 1 -0.000931377 -0.001177205 0.000878932 11 1 0.000289910 -0.001332534 -0.001079862 12 1 -0.000305152 0.000022966 0.000635490 13 1 -0.000723072 0.000060650 0.000676962 14 1 -0.000417996 -0.000536160 -0.000218100 15 35 0.000170261 -0.000239681 0.000125162 ------------------------------------------------------------------- Cartesian Forces: Max 0.008546306 RMS 0.002159323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009598472 RMS 0.001265777 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 DE= -9.62D-04 DEPred=-1.47D-03 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 7.1352D-01 1.3181D+00 Trust test= 6.57D-01 RLast= 4.39D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00362 0.00785 0.01002 0.01208 Eigenvalues --- 0.01612 0.01642 0.01861 0.01982 0.02958 Eigenvalues --- 0.03511 0.07079 0.11548 0.13346 0.15784 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16085 Eigenvalues --- 0.16884 0.21999 0.22039 0.23357 0.24985 Eigenvalues --- 0.28306 0.28424 0.29731 0.30870 0.31973 Eigenvalues --- 0.33083 0.33210 0.33404 0.33407 0.37368 Eigenvalues --- 0.37774 0.52880 0.54828 0.58512 RFO step: Lambda=-5.31978093D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.24703. Iteration 1 RMS(Cart)= 0.02168345 RMS(Int)= 0.00130788 Iteration 2 RMS(Cart)= 0.00132387 RMS(Int)= 0.00005463 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00005457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005457 ClnCor: largest displacement from symmetrization is 1.12D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78934 0.00059 -0.00066 0.00646 0.00582 2.79515 R2 2.78934 0.00059 -0.00066 0.00646 0.00582 2.79515 R3 2.06097 0.00071 -0.00052 0.00497 0.00445 2.06542 R4 3.80214 -0.00031 -0.00172 -0.00770 -0.00942 3.79272 R5 2.54037 -0.00012 -0.00018 -0.00051 -0.00070 2.53967 R6 2.04400 0.00096 -0.00073 0.00568 0.00495 2.04895 R7 2.71483 0.00132 -0.00258 0.01566 0.01306 2.72789 R8 2.04569 0.00064 -0.00060 0.00428 0.00368 2.04938 R9 2.71483 0.00132 -0.00258 0.01566 0.01306 2.72789 R10 2.50707 -0.00960 0.00269 -0.02864 -0.02595 2.48113 R11 2.54037 -0.00012 -0.00018 -0.00051 -0.00070 2.53967 R12 2.04569 0.00064 -0.00060 0.00428 0.00368 2.04938 R13 2.04400 0.00096 -0.00073 0.00568 0.00495 2.04895 R14 1.91033 0.00076 -0.00157 0.00804 0.00647 1.91680 R15 1.91033 0.00076 -0.00157 0.00804 0.00647 1.91680 A1 2.01901 0.00060 -0.00143 0.00443 0.00298 2.02199 A2 1.95141 -0.00030 0.00034 -0.00748 -0.00716 1.94425 A3 1.86785 -0.00008 0.00031 0.00345 0.00373 1.87159 A4 1.95141 -0.00030 0.00034 -0.00748 -0.00716 1.94425 A5 1.86785 -0.00008 0.00031 0.00345 0.00373 1.87159 A6 1.78684 0.00013 0.00037 0.00506 0.00544 1.79229 A7 2.12943 -0.00009 0.00022 0.00017 0.00038 2.12982 A8 2.04695 0.00032 -0.00065 0.00347 0.00283 2.04977 A9 2.10679 -0.00023 0.00041 -0.00361 -0.00320 2.10359 A10 2.09425 -0.00045 0.00098 -0.00341 -0.00252 2.09173 A11 2.11319 -0.00007 0.00006 -0.00205 -0.00201 2.11118 A12 2.07566 0.00053 -0.00112 0.00574 0.00460 2.08026 A13 2.09972 0.00048 -0.00098 0.00211 0.00123 2.10095 A14 2.09149 -0.00022 0.00047 -0.00140 -0.00072 2.09077 A15 2.09149 -0.00022 0.00047 -0.00140 -0.00072 2.09077 A16 2.09425 -0.00045 0.00098 -0.00341 -0.00252 2.09173 A17 2.07566 0.00053 -0.00112 0.00574 0.00460 2.08026 A18 2.11319 -0.00007 0.00006 -0.00205 -0.00201 2.11118 A19 2.12943 -0.00009 0.00022 0.00017 0.00038 2.12982 A20 2.04695 0.00032 -0.00065 0.00347 0.00283 2.04977 A21 2.10679 -0.00023 0.00041 -0.00361 -0.00320 2.10359 A22 2.12246 -0.00046 -0.00115 -0.00155 -0.00286 2.11960 A23 2.12246 -0.00046 -0.00115 -0.00155 -0.00286 2.11960 A24 2.03210 0.00112 -0.00379 0.01334 0.00938 2.04149 D1 0.01228 0.00022 -0.00128 0.01410 0.01282 0.02510 D2 -3.13449 0.00021 -0.00381 0.02168 0.01788 -3.11661 D3 2.27287 0.00005 -0.00177 0.00027 -0.00149 2.27138 D4 -0.87390 0.00004 -0.00430 0.00785 0.00356 -0.87034 D5 -2.06701 0.00002 -0.00100 0.00450 0.00349 -2.06353 D6 1.06940 0.00001 -0.00353 0.01208 0.00854 1.07795 D7 -0.01228 -0.00022 0.00128 -0.01410 -0.01282 -0.02510 D8 3.13449 -0.00021 0.00381 -0.02168 -0.01788 3.11661 D9 -2.27287 -0.00005 0.00177 -0.00027 0.00149 -2.27138 D10 0.87390 -0.00004 0.00430 -0.00785 -0.00356 0.87034 D11 2.06701 -0.00002 0.00100 -0.00450 -0.00349 2.06353 D12 -1.06940 -0.00001 0.00353 -0.01208 -0.00854 -1.07795 D13 0.00409 0.00004 0.00089 -0.01313 -0.01223 -0.00814 D14 3.13153 0.00016 -0.00313 0.01078 0.00763 3.13916 D15 -3.13216 0.00005 0.00351 -0.02099 -0.01746 3.13357 D16 -0.00471 0.00017 -0.00051 0.00292 0.00241 -0.00230 D17 -0.02135 -0.00032 -0.00040 0.01131 0.01092 -0.01043 D18 3.08653 0.00086 0.01729 -0.01257 0.00474 3.09127 D19 3.13409 -0.00043 0.00351 -0.01203 -0.00854 3.12555 D20 -0.04122 0.00074 0.02120 -0.03591 -0.01472 -0.05594 D21 0.02135 0.00032 0.00040 -0.01131 -0.01092 0.01043 D22 -3.13409 0.00043 -0.00351 0.01203 0.00854 -3.12555 D23 -3.08653 -0.00086 -0.01729 0.01257 -0.00474 -3.09127 D24 0.04122 -0.00074 -0.02120 0.03591 0.01472 0.05594 D25 -0.04491 0.00044 0.04053 0.06335 0.10389 0.05898 D26 -3.06313 -0.00162 -0.05817 -0.03964 -0.09778 3.12227 D27 3.06313 0.00162 0.05817 0.03964 0.09778 -3.12227 D28 0.04491 -0.00044 -0.04053 -0.06335 -0.10389 -0.05898 D29 -0.00409 -0.00004 -0.00089 0.01313 0.01223 0.00814 D30 3.13216 -0.00005 -0.00351 0.02099 0.01746 -3.13357 D31 -3.13153 -0.00016 0.00313 -0.01078 -0.00763 -3.13916 D32 0.00471 -0.00017 0.00051 -0.00292 -0.00241 0.00230 Item Value Threshold Converged? Maximum Force 0.009598 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.089798 0.001800 NO RMS Displacement 0.021925 0.001200 NO Predicted change in Energy=-3.897108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051794 -0.048480 0.036137 2 6 0 0.052686 -0.023293 1.515055 3 6 0 1.189326 -0.095760 2.228471 4 6 0 2.457732 -0.212048 1.549185 5 6 0 2.511675 -0.263942 0.107587 6 6 0 1.375940 -0.191590 -0.607281 7 1 0 1.403001 -0.236959 -1.690250 8 1 0 3.473727 -0.366542 -0.382342 9 7 0 3.571329 -0.225622 2.244578 10 1 0 3.562155 -0.206835 3.258689 11 1 0 4.475088 -0.322946 1.794459 12 1 0 1.169998 -0.073543 3.312554 13 1 0 -0.906589 0.056785 2.014045 14 1 0 -0.660436 -0.782249 -0.349744 15 35 0 -0.727413 1.692706 -0.587763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479132 0.000000 3 C 2.470333 1.343936 0.000000 4 C 2.846859 2.412683 1.443540 0.000000 5 C 2.470333 2.843501 2.505003 1.443540 0.000000 6 C 1.479132 2.506718 2.843501 2.412683 1.343936 7 H 2.200386 3.484678 3.927082 3.406907 2.112369 8 H 3.462068 3.927016 3.479678 2.187901 1.084483 9 N 4.158812 3.599165 2.385595 1.312956 2.385595 10 H 4.767867 3.923050 2.589210 2.035235 3.322079 11 H 4.767867 4.441339 3.322079 2.035235 2.589210 12 H 3.462068 2.117054 1.084483 2.187901 3.479678 13 H 2.200386 1.084256 2.112369 3.406907 3.927082 14 H 1.092974 2.135891 3.246549 3.695136 3.246549 15 Br 2.007023 2.824012 3.847554 4.282497 3.847554 6 7 8 9 10 6 C 0.000000 7 H 1.084256 0.000000 8 H 2.117054 2.452615 0.000000 9 N 3.599165 4.492732 2.632507 0.000000 10 H 4.441339 5.399523 3.645605 1.014327 0.000000 11 H 3.923050 4.646322 2.396473 1.014327 1.729421 12 H 3.927016 5.010893 4.364089 2.632507 2.396473 13 H 3.484678 4.375191 5.010893 4.492732 4.646322 14 H 2.135891 2.520331 4.155139 4.994814 5.584099 15 Br 2.824012 3.078595 4.683191 5.493752 6.066617 11 12 13 14 15 11 H 0.000000 12 H 3.645605 0.000000 13 H 5.399523 2.452615 0.000000 14 H 5.584099 4.155139 2.520331 0.000000 15 Br 6.066617 4.683191 3.078595 2.487275 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684313 -0.678547 -0.000000 2 6 0 0.701028 0.106720 1.253359 3 6 0 0.701028 1.450656 1.252502 4 6 0 0.694536 2.168294 0.000000 5 6 0 0.701028 1.450656 -1.252502 6 6 0 0.701028 0.106720 -1.253359 7 1 0 0.713360 -0.443428 -2.187595 8 1 0 0.711164 2.009181 -2.182045 9 7 0 0.637224 3.479999 0.000000 10 1 0 0.647970 4.010111 0.864711 11 1 0 0.647970 4.010111 -0.864711 12 1 0 0.711164 2.009181 2.182045 13 1 0 0.713360 -0.443428 2.187595 14 1 0 1.462330 -1.446194 -0.000000 15 35 0 -1.004733 -1.762643 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7542060 0.7313852 0.6751198 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.5103318593 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.90D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199495/Gau-1669239.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.000000 0.002661 Ang= 0.30 deg. Initial guess 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") (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") (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") (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") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. SCF Done: E(RB3LYP) = -2861.57054002 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061171 -0.001326397 0.000143321 2 6 0.000184521 -0.000311234 -0.000424837 3 6 0.001017753 -0.001837622 -0.001405708 4 6 -0.003872088 0.005198905 -0.002826471 5 6 -0.000936245 -0.001589104 0.001728261 6 6 -0.000320129 -0.000247050 0.000384558 7 1 -0.000252883 0.000443243 0.000804229 8 1 -0.000397506 0.000390353 0.000688547 9 7 0.004388155 -0.003728954 0.003031669 10 1 0.000410564 0.000608274 -0.002019275 11 1 -0.001580114 0.000861458 0.001173526 12 1 0.000467176 0.000280379 -0.000698296 13 1 0.000638352 0.000329892 -0.000625201 14 1 0.000301289 0.000678484 0.000134048 15 35 -0.000110017 0.000249375 -0.000088370 ------------------------------------------------------------------- Cartesian Forces: Max 0.005198905 RMS 0.001638516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003910891 RMS 0.000849360 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= -1.28D-04 DEPred=-3.90D-04 R= 3.29D-01 Trust test= 3.29D-01 RLast= 2.13D-01 DXMaxT set to 7.14D-01 ITU= 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00410 0.00998 0.01204 0.01456 Eigenvalues --- 0.01607 0.01630 0.01861 0.01978 0.03110 Eigenvalues --- 0.03578 0.07026 0.11500 0.13327 0.15747 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16173 Eigenvalues --- 0.16978 0.21999 0.22088 0.23638 0.24979 Eigenvalues --- 0.28309 0.29095 0.30874 0.31605 0.32026 Eigenvalues --- 0.33210 0.33224 0.33404 0.33673 0.37774 Eigenvalues --- 0.40106 0.51125 0.54854 0.58709 RFO step: Lambda=-1.50427331D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.39602. Iteration 1 RMS(Cart)= 0.00990204 RMS(Int)= 0.00030000 Iteration 2 RMS(Cart)= 0.00017697 RMS(Int)= 0.00026805 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026805 ClnCor: largest displacement from symmetrization is 2.22D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79515 -0.00136 -0.00230 -0.00133 -0.00366 2.79150 R2 2.79515 -0.00136 -0.00230 -0.00133 -0.00366 2.79150 R3 2.06542 -0.00070 -0.00176 -0.00034 -0.00210 2.06332 R4 3.79272 0.00029 0.00373 0.00069 0.00442 3.79714 R5 2.53967 -0.00030 0.00028 -0.00025 0.00003 2.53970 R6 2.04895 -0.00083 -0.00196 -0.00020 -0.00216 2.04679 R7 2.72789 -0.00242 -0.00517 -0.00202 -0.00717 2.72073 R8 2.04938 -0.00070 -0.00146 -0.00032 -0.00177 2.04760 R9 2.72789 -0.00242 -0.00517 -0.00202 -0.00717 2.72073 R10 2.48113 0.00391 0.01028 -0.00193 0.00835 2.48948 R11 2.53967 -0.00030 0.00028 -0.00025 0.00003 2.53970 R12 2.04938 -0.00070 -0.00146 -0.00032 -0.00177 2.04760 R13 2.04895 -0.00083 -0.00196 -0.00020 -0.00216 2.04679 R14 1.91680 -0.00201 -0.00256 -0.00154 -0.00411 1.91269 R15 1.91680 -0.00201 -0.00256 -0.00154 -0.00411 1.91269 A1 2.02199 -0.00090 -0.00118 -0.00060 -0.00179 2.02020 A2 1.94425 0.00039 0.00284 0.00123 0.00407 1.94832 A3 1.87159 0.00018 -0.00148 -0.00061 -0.00208 1.86951 A4 1.94425 0.00039 0.00284 0.00123 0.00407 1.94832 A5 1.87159 0.00018 -0.00148 -0.00061 -0.00208 1.86951 A6 1.79229 -0.00018 -0.00216 -0.00087 -0.00303 1.78925 A7 2.12982 0.00017 -0.00015 0.00009 -0.00006 2.12976 A8 2.04977 -0.00036 -0.00112 -0.00030 -0.00143 2.04834 A9 2.10359 0.00019 0.00127 0.00022 0.00147 2.10507 A10 2.09173 0.00058 0.00100 0.00050 0.00156 2.09329 A11 2.11118 0.00015 0.00079 0.00030 0.00108 2.11226 A12 2.08026 -0.00073 -0.00182 -0.00079 -0.00263 2.07763 A13 2.10095 -0.00061 -0.00049 -0.00052 -0.00111 2.09984 A14 2.09077 0.00032 0.00028 0.00083 0.00089 2.09167 A15 2.09077 0.00032 0.00028 0.00083 0.00089 2.09167 A16 2.09173 0.00058 0.00100 0.00050 0.00156 2.09329 A17 2.08026 -0.00073 -0.00182 -0.00079 -0.00263 2.07763 A18 2.11118 0.00015 0.00079 0.00030 0.00108 2.11226 A19 2.12982 0.00017 -0.00015 0.00009 -0.00006 2.12976 A20 2.04977 -0.00036 -0.00112 -0.00030 -0.00143 2.04834 A21 2.10359 0.00019 0.00127 0.00022 0.00147 2.10507 A22 2.11960 0.00027 0.00113 -0.00000 0.00242 2.12202 A23 2.11960 0.00027 0.00113 -0.00000 0.00242 2.12202 A24 2.04149 -0.00046 -0.00372 0.00009 -0.00234 2.03915 D1 0.02510 -0.00004 -0.00508 0.00003 -0.00505 0.02006 D2 -3.11661 -0.00018 -0.00708 -0.00429 -0.01137 -3.12798 D3 2.27138 0.00009 0.00059 0.00239 0.00298 2.27436 D4 -0.87034 -0.00005 -0.00141 -0.00193 -0.00334 -0.87368 D5 -2.06353 0.00017 -0.00138 0.00163 0.00025 -2.06327 D6 1.07795 0.00002 -0.00338 -0.00269 -0.00607 1.07188 D7 -0.02510 0.00004 0.00508 -0.00003 0.00505 -0.02006 D8 3.11661 0.00018 0.00708 0.00429 0.01137 3.12798 D9 -2.27138 -0.00009 -0.00059 -0.00239 -0.00298 -2.27436 D10 0.87034 0.00005 0.00141 0.00193 0.00334 0.87368 D11 2.06353 -0.00017 0.00138 -0.00163 -0.00025 2.06327 D12 -1.07795 -0.00002 0.00338 0.00269 0.00607 -1.07188 D13 -0.00814 0.00024 0.00484 -0.00237 0.00247 -0.00568 D14 3.13916 -0.00005 -0.00302 -0.00415 -0.00717 3.13199 D15 3.13357 0.00038 0.00691 0.00208 0.00899 -3.14062 D16 -0.00230 0.00010 -0.00095 0.00030 -0.00065 -0.00296 D17 -0.01043 -0.00045 -0.00432 0.00473 0.00041 -0.01002 D18 3.09127 0.00052 -0.00188 0.03763 0.03575 3.12702 D19 3.12555 -0.00017 0.00338 0.00648 0.00987 3.13542 D20 -0.05594 0.00081 0.00583 0.03938 0.04521 -0.01073 D21 0.01043 0.00045 0.00432 -0.00473 -0.00041 0.01002 D22 -3.12555 0.00017 -0.00338 -0.00648 -0.00987 -3.13542 D23 -3.09127 -0.00052 0.00188 -0.03763 -0.03575 -3.12702 D24 0.05594 -0.00081 -0.00583 -0.03938 -0.04521 0.01073 D25 0.05898 -0.00102 -0.04114 -0.01700 -0.05816 0.00083 D26 3.12227 0.00008 0.03872 -0.01568 0.02303 -3.13789 D27 -3.12227 -0.00008 -0.03872 0.01568 -0.02303 3.13789 D28 -0.05898 0.00102 0.04114 0.01700 0.05816 -0.00083 D29 0.00814 -0.00024 -0.00484 0.00237 -0.00247 0.00568 D30 -3.13357 -0.00038 -0.00691 -0.00208 -0.00899 3.14062 D31 -3.13916 0.00005 0.00302 0.00415 0.00717 -3.13199 D32 0.00230 -0.00010 0.00095 -0.00030 0.00065 0.00296 Item Value Threshold Converged? Maximum Force 0.003911 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.050721 0.001800 NO RMS Displacement 0.009918 0.001200 NO Predicted change in Energy=-1.851424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050549 -0.055948 0.035953 2 6 0 0.053408 -0.024129 1.512806 3 6 0 1.191240 -0.090777 2.224913 4 6 0 2.456899 -0.203870 1.548017 5 6 0 2.509695 -0.258464 0.110276 6 6 0 1.374191 -0.192113 -0.605565 7 1 0 1.401272 -0.231276 -1.687632 8 1 0 3.472906 -0.349436 -0.377594 9 7 0 3.572294 -0.252463 2.247308 10 1 0 3.566035 -0.212887 3.258669 11 1 0 4.476358 -0.328666 1.798623 12 1 0 1.175091 -0.057190 3.307816 13 1 0 -0.904611 0.061997 2.010719 14 1 0 -0.660831 -0.789140 -0.349444 15 35 0 -0.734480 1.684046 -0.591483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477198 0.000000 3 C 2.468589 1.343949 0.000000 4 C 2.845828 2.410459 1.439746 0.000000 5 C 2.468589 2.838194 2.497625 1.439746 0.000000 6 C 1.477198 2.502035 2.838194 2.410459 1.343949 7 H 2.196802 3.478858 3.920697 3.403605 2.112300 8 H 3.459723 3.920765 3.470727 2.182072 1.083544 9 N 4.163098 3.601969 2.386642 1.317374 2.386642 10 H 4.771704 3.927112 2.592915 2.038772 3.321191 11 H 4.771704 4.442625 3.321191 2.038772 2.592915 12 H 3.459723 2.116914 1.083544 2.182072 3.470727 13 H 2.196802 1.083114 2.112300 3.403605 3.920697 14 H 1.091862 2.136201 3.247336 3.696368 3.247336 15 Br 2.009360 2.822528 3.845840 4.280956 3.845840 6 7 8 9 10 6 C 0.000000 7 H 1.083114 0.000000 8 H 2.116914 2.453941 0.000000 9 N 3.601969 4.494166 2.628572 0.000000 10 H 4.442625 5.399298 3.640017 1.012154 0.000000 11 H 3.927112 4.649689 2.396512 1.012154 1.724478 12 H 3.920765 5.003595 4.352885 2.628572 2.396512 13 H 3.478858 4.368170 5.003595 4.494166 4.649689 14 H 2.136201 2.520760 4.157152 4.995046 5.587212 15 Br 2.822528 3.071066 4.677916 5.509728 6.075891 11 12 13 14 15 11 H 0.000000 12 H 3.640017 0.000000 13 H 5.399298 2.453941 0.000000 14 H 5.587212 4.157152 2.520760 0.000000 15 Br 6.075891 4.677916 3.071066 2.486093 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683897 -0.679312 0.000000 2 6 0 0.697252 0.106111 1.251018 3 6 0 0.697252 1.450059 1.248813 4 6 0 0.691029 2.166506 -0.000000 5 6 0 0.697252 1.450059 -1.248813 6 6 0 0.697252 0.106111 -1.251018 7 1 0 0.700999 -0.443895 -2.184085 8 1 0 0.698240 2.010032 -2.176443 9 7 0 0.674384 3.483775 -0.000000 10 1 0 0.666444 4.013810 0.862239 11 1 0 0.666444 4.013810 -0.862239 12 1 0 0.698240 2.010032 2.176443 13 1 0 0.700999 -0.443895 2.184085 14 1 0 1.457892 -1.449439 0.000000 15 35 0 -1.008387 -1.762688 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7867064 0.7300781 0.6737780 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.6501781473 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.87D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199495/Gau-1669239.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001600 Ang= 0.18 deg. Initial guess 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') (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") (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") (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") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. SCF Done: E(RB3LYP) = -2861.57072367 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009072 -0.000251352 0.000014275 2 6 0.000090250 0.000169395 -0.000018912 3 6 -0.000027362 -0.000232391 -0.000150653 4 6 0.000544940 0.000453157 0.000303830 5 6 -0.000163250 -0.000215109 0.000067294 6 6 0.000035054 0.000176415 0.000069616 7 1 -0.000001419 -0.000053318 0.000052219 8 1 -0.000025417 -0.000023144 0.000051996 9 7 -0.000117554 -0.000122840 -0.000063553 10 1 -0.000117970 0.000015046 -0.000260040 11 1 -0.000283600 0.000036112 0.000005608 12 1 0.000033586 -0.000030648 -0.000042638 13 1 0.000042270 -0.000058874 -0.000017852 14 1 0.000005906 0.000084090 -0.000002986 15 35 -0.000006361 0.000053459 -0.000008205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544940 RMS 0.000157258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605739 RMS 0.000100682 Search for a local minimum. Step number 8 out of a maximum of 81 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 2 4 3 5 6 7 8 DE= -1.84D-04 DEPred=-1.85D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.2000D+00 3.7638D-01 Trust test= 9.92D-01 RLast= 1.25D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.00446 0.01016 0.01206 0.01477 Eigenvalues --- 0.01610 0.01644 0.01839 0.01980 0.03026 Eigenvalues --- 0.03420 0.07058 0.11526 0.13249 0.15668 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16176 Eigenvalues --- 0.16923 0.21999 0.22096 0.23474 0.25000 Eigenvalues --- 0.28307 0.29035 0.30872 0.31517 0.32001 Eigenvalues --- 0.33190 0.33210 0.33404 0.33612 0.37774 Eigenvalues --- 0.39534 0.53386 0.54839 0.58864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-7.39213324D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94533 0.05467 Iteration 1 RMS(Cart)= 0.00578597 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001104 ClnCor: largest displacement from symmetrization is 5.36D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79150 -0.00008 0.00020 -0.00058 -0.00038 2.79112 R2 2.79150 -0.00008 0.00020 -0.00058 -0.00038 2.79112 R3 2.06332 -0.00006 0.00011 -0.00037 -0.00025 2.06307 R4 3.79714 0.00005 -0.00024 0.00081 0.00057 3.79771 R5 2.53970 -0.00009 -0.00000 -0.00015 -0.00015 2.53954 R6 2.04679 -0.00005 0.00012 -0.00032 -0.00021 2.04658 R7 2.72073 -0.00016 0.00039 -0.00099 -0.00061 2.72012 R8 2.04760 -0.00004 0.00010 -0.00026 -0.00017 2.04744 R9 2.72073 -0.00016 0.00039 -0.00099 -0.00061 2.72012 R10 2.48948 -0.00061 -0.00046 -0.00069 -0.00114 2.48833 R11 2.53970 -0.00009 -0.00000 -0.00015 -0.00015 2.53954 R12 2.04760 -0.00004 0.00010 -0.00026 -0.00017 2.04744 R13 2.04679 -0.00005 0.00012 -0.00032 -0.00021 2.04658 R14 1.91269 -0.00026 0.00022 -0.00100 -0.00077 1.91192 R15 1.91269 -0.00026 0.00022 -0.00100 -0.00077 1.91192 A1 2.02020 -0.00009 0.00010 -0.00048 -0.00039 2.01981 A2 1.94832 0.00004 -0.00022 0.00048 0.00026 1.94857 A3 1.86951 0.00002 0.00011 -0.00008 0.00004 1.86955 A4 1.94832 0.00004 -0.00022 0.00048 0.00026 1.94857 A5 1.86951 0.00002 0.00011 -0.00008 0.00004 1.86955 A6 1.78925 -0.00002 0.00017 -0.00037 -0.00021 1.78904 A7 2.12976 0.00002 0.00000 0.00004 0.00004 2.12980 A8 2.04834 -0.00001 0.00008 -0.00010 -0.00002 2.04832 A9 2.10507 -0.00002 -0.00008 0.00007 -0.00000 2.10506 A10 2.09329 0.00006 -0.00009 0.00043 0.00033 2.09362 A11 2.11226 0.00001 -0.00006 0.00011 0.00006 2.11232 A12 2.07763 -0.00007 0.00014 -0.00056 -0.00041 2.07722 A13 2.09984 -0.00008 0.00006 -0.00063 -0.00058 2.09926 A14 2.09167 0.00004 -0.00005 0.00033 0.00030 2.09196 A15 2.09167 0.00004 -0.00005 0.00033 0.00030 2.09196 A16 2.09329 0.00006 -0.00009 0.00043 0.00033 2.09362 A17 2.07763 -0.00007 0.00014 -0.00056 -0.00041 2.07722 A18 2.11226 0.00001 -0.00006 0.00011 0.00006 2.11232 A19 2.12976 0.00002 0.00000 0.00004 0.00004 2.12980 A20 2.04834 -0.00001 0.00008 -0.00010 -0.00002 2.04832 A21 2.10507 -0.00002 -0.00008 0.00007 -0.00000 2.10506 A22 2.12202 -0.00008 -0.00013 -0.00027 -0.00036 2.12166 A23 2.12202 -0.00008 -0.00013 -0.00027 -0.00036 2.12166 A24 2.03915 0.00015 0.00013 0.00053 0.00070 2.03985 D1 0.02006 -0.00001 0.00028 0.00291 0.00319 0.02325 D2 -3.12798 0.00002 0.00062 0.00543 0.00605 -3.12192 D3 2.27436 0.00000 -0.00016 0.00362 0.00345 2.27781 D4 -0.87368 0.00004 0.00018 0.00614 0.00632 -0.86736 D5 -2.06327 0.00001 -0.00001 0.00337 0.00335 -2.05992 D6 1.07188 0.00004 0.00033 0.00589 0.00622 1.07810 D7 -0.02006 0.00001 -0.00028 -0.00291 -0.00319 -0.02325 D8 3.12798 -0.00002 -0.00062 -0.00543 -0.00605 3.12192 D9 -2.27436 -0.00000 0.00016 -0.00362 -0.00345 -2.27781 D10 0.87368 -0.00004 -0.00018 -0.00614 -0.00632 0.86736 D11 2.06327 -0.00001 0.00001 -0.00337 -0.00335 2.05992 D12 -1.07188 -0.00004 -0.00033 -0.00589 -0.00622 -1.07810 D13 -0.00568 0.00005 -0.00013 0.00439 0.00425 -0.00142 D14 3.13199 0.00003 0.00039 0.00130 0.00169 3.13368 D15 -3.14062 0.00002 -0.00049 0.00179 0.00130 -3.13932 D16 -0.00296 -0.00001 0.00004 -0.00130 -0.00126 -0.00422 D17 -0.01002 -0.00009 -0.00002 -0.01194 -0.01196 -0.02198 D18 3.12702 0.00001 -0.00195 -0.00485 -0.00680 3.12021 D19 3.13542 -0.00007 -0.00054 -0.00891 -0.00945 3.12597 D20 -0.01073 0.00003 -0.00247 -0.00182 -0.00429 -0.01502 D21 0.01002 0.00009 0.00002 0.01194 0.01196 0.02198 D22 -3.13542 0.00007 0.00054 0.00891 0.00945 -3.12597 D23 -3.12702 -0.00001 0.00195 0.00485 0.00680 -3.12021 D24 0.01073 -0.00003 0.00247 0.00182 0.00429 0.01502 D25 0.00083 -0.00006 0.00318 -0.00733 -0.00415 -0.00333 D26 -3.13789 -0.00004 -0.00126 0.00028 -0.00098 -3.13886 D27 3.13789 0.00004 0.00126 -0.00028 0.00098 3.13886 D28 -0.00083 0.00006 -0.00318 0.00733 0.00415 0.00333 D29 0.00568 -0.00005 0.00013 -0.00439 -0.00425 0.00142 D30 3.14062 -0.00002 0.00049 -0.00179 -0.00130 3.13932 D31 -3.13199 -0.00003 -0.00039 -0.00130 -0.00169 -3.13368 D32 0.00296 0.00001 -0.00004 0.00130 0.00126 0.00422 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.017634 0.001800 NO RMS Displacement 0.005786 0.001200 NO Predicted change in Energy=-3.696049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050590 -0.053601 0.035793 2 6 0 0.053358 -0.025787 1.512526 3 6 0 1.190958 -0.095625 2.224546 4 6 0 2.456915 -0.202991 1.547958 5 6 0 2.508898 -0.263247 0.110733 6 6 0 1.373801 -0.193727 -0.605301 7 1 0 1.400753 -0.235916 -1.687148 8 1 0 3.471760 -0.358677 -0.376778 9 7 0 3.572100 -0.246952 2.246750 10 1 0 3.565691 -0.204149 3.257570 11 1 0 4.475842 -0.319907 1.797799 12 1 0 1.174658 -0.066521 3.307489 13 1 0 -0.904737 0.057307 2.010572 14 1 0 -0.663912 -0.782332 -0.351904 15 35 0 -0.726663 1.691810 -0.587224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476998 0.000000 3 C 2.468370 1.343869 0.000000 4 C 2.845938 2.410341 1.439426 0.000000 5 C 2.468370 2.837444 2.496652 1.439426 0.000000 6 C 1.476998 2.501392 2.837444 2.410341 1.343869 7 H 2.196521 3.478152 3.919828 3.403303 2.112134 8 H 3.459436 3.919919 3.469603 2.181458 1.083456 9 N 4.162541 3.601325 2.386049 1.316769 2.386049 10 H 4.770581 3.926000 2.591963 2.037684 3.320072 11 H 4.770581 4.441425 3.320072 2.037684 2.591963 12 H 3.459436 2.116806 1.083456 2.181458 3.469603 13 H 2.196521 1.083005 2.112134 3.403303 3.919828 14 H 1.091728 2.136103 3.248108 3.699280 3.248108 15 Br 2.009659 2.822680 3.844248 4.276031 3.844248 6 7 8 9 10 6 C 0.000000 7 H 1.083005 0.000000 8 H 2.116806 2.453815 0.000000 9 N 3.601325 4.493375 2.627822 0.000000 10 H 4.441425 5.397981 3.638844 1.011746 0.000000 11 H 3.926000 4.648450 2.395510 1.011746 1.724154 12 H 3.919919 5.002621 4.351535 2.627822 2.395510 13 H 3.478152 4.367425 5.002621 4.493375 4.648450 14 H 2.136103 2.518787 4.157389 4.998343 5.590361 15 Br 2.822680 3.074387 4.677129 5.501778 6.066415 11 12 13 14 15 11 H 0.000000 12 H 3.638844 0.000000 13 H 5.397981 2.453815 0.000000 14 H 5.590361 4.157389 2.518787 0.000000 15 Br 6.066415 4.677129 3.074387 2.486100 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686270 -0.681146 0.000000 2 6 0 0.701753 0.104375 1.250696 3 6 0 0.701753 1.448242 1.248326 4 6 0 0.688106 2.164792 0.000000 5 6 0 0.701753 1.448242 -1.248326 6 6 0 0.701753 0.104375 -1.250696 7 1 0 0.709838 -0.445457 -2.183712 8 1 0 0.705890 2.008342 -2.175768 9 7 0 0.663718 3.481335 0.000000 10 1 0 0.651298 4.010767 0.862077 11 1 0 0.651298 4.010767 -0.862077 12 1 0 0.705890 2.008342 2.175768 13 1 0 0.709838 -0.445457 2.183712 14 1 0 1.457829 -1.453523 0.000000 15 35 0 -1.009321 -1.759897 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7723039 0.7311324 0.6752402 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.7727497703 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.86D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199495/Gau-1669239.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000135 Ang= -0.02 deg. Initial guess 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") (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") (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") (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") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2861.57072531 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021794 -0.000077614 0.000019743 2 6 0.000014732 -0.000089547 0.000005282 3 6 -0.000114104 0.000163142 0.000040535 4 6 0.000018995 -0.000231672 0.000030215 5 6 -0.000002714 0.000148975 -0.000138120 6 6 0.000004896 -0.000088296 0.000021058 7 1 0.000017564 0.000018186 -0.000030705 8 1 0.000024407 0.000034671 -0.000022353 9 7 0.000035176 -0.000008768 0.000022627 10 1 -0.000046092 0.000010380 0.000101305 11 1 0.000070886 -0.000004498 -0.000086313 12 1 -0.000006719 0.000038630 0.000027569 13 1 -0.000018382 0.000022758 0.000026948 14 1 -0.000013161 0.000037898 -0.000011211 15 35 -0.000007278 0.000025753 -0.000006580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231672 RMS 0.000066330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130583 RMS 0.000038231 Search for a local minimum. Step number 9 out of a maximum of 81 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 2 4 3 5 6 7 8 9 DE= -1.65D-06 DEPred=-3.70D-06 R= 4.46D-01 Trust test= 4.46D-01 RLast= 3.13D-02 DXMaxT set to 7.14D-01 ITU= 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.00601 0.01062 0.01206 0.01494 Eigenvalues --- 0.01610 0.01692 0.01851 0.01980 0.03182 Eigenvalues --- 0.03267 0.07056 0.11524 0.13156 0.15423 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16184 Eigenvalues --- 0.16917 0.21999 0.22102 0.23370 0.25000 Eigenvalues --- 0.28306 0.28926 0.30871 0.31761 0.31975 Eigenvalues --- 0.33210 0.33221 0.33404 0.33698 0.37774 Eigenvalues --- 0.40425 0.52797 0.54836 0.58877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-2.08587868D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61191 0.41382 -0.02573 Iteration 1 RMS(Cart)= 0.00249782 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 ClnCor: largest displacement from symmetrization is 3.99D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79112 0.00003 0.00005 -0.00002 0.00003 2.79115 R2 2.79112 0.00003 0.00005 -0.00002 0.00003 2.79115 R3 2.06307 -0.00001 0.00004 -0.00009 -0.00004 2.06303 R4 3.79771 0.00003 -0.00011 0.00047 0.00036 3.79807 R5 2.53954 -0.00002 0.00006 -0.00007 -0.00001 2.53953 R6 2.04658 0.00003 0.00002 0.00003 0.00006 2.04664 R7 2.72012 0.00013 0.00005 0.00027 0.00032 2.72044 R8 2.04744 0.00003 0.00002 0.00004 0.00006 2.04749 R9 2.72012 0.00013 0.00005 0.00027 0.00032 2.72044 R10 2.48833 0.00007 0.00066 -0.00066 -0.00000 2.48833 R11 2.53954 -0.00002 0.00006 -0.00007 -0.00001 2.53953 R12 2.04744 0.00003 0.00002 0.00004 0.00006 2.04749 R13 2.04658 0.00003 0.00002 0.00003 0.00006 2.04664 R14 1.91192 0.00010 0.00019 -0.00002 0.00017 1.91209 R15 1.91192 0.00010 0.00019 -0.00002 0.00017 1.91209 A1 2.01981 0.00004 0.00010 0.00006 0.00016 2.01997 A2 1.94857 0.00000 0.00000 0.00041 0.00042 1.94899 A3 1.86955 -0.00002 -0.00007 -0.00034 -0.00041 1.86913 A4 1.94857 0.00000 0.00000 0.00041 0.00042 1.94899 A5 1.86955 -0.00002 -0.00007 -0.00034 -0.00041 1.86913 A6 1.78904 -0.00001 0.00000 -0.00033 -0.00032 1.78872 A7 2.12980 0.00000 -0.00002 0.00002 0.00000 2.12980 A8 2.04832 0.00001 -0.00003 0.00010 0.00007 2.04838 A9 2.10506 -0.00002 0.00004 -0.00011 -0.00007 2.10499 A10 2.09362 -0.00002 -0.00009 0.00003 -0.00005 2.09357 A11 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A12 2.07722 0.00002 0.00009 -0.00003 0.00006 2.07728 A13 2.09926 -0.00000 0.00020 -0.00014 0.00006 2.09931 A14 2.09196 0.00000 -0.00009 0.00007 -0.00003 2.09194 A15 2.09196 0.00000 -0.00009 0.00007 -0.00003 2.09194 A16 2.09362 -0.00002 -0.00009 0.00003 -0.00005 2.09357 A17 2.07722 0.00002 0.00009 -0.00003 0.00006 2.07728 A18 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A19 2.12980 0.00000 -0.00002 0.00002 0.00000 2.12980 A20 2.04832 0.00001 -0.00003 0.00010 0.00007 2.04838 A21 2.10506 -0.00002 0.00004 -0.00011 -0.00007 2.10499 A22 2.12166 -0.00003 0.00020 -0.00035 -0.00017 2.12149 A23 2.12166 -0.00003 0.00020 -0.00035 -0.00017 2.12149 A24 2.03985 0.00006 -0.00033 0.00070 0.00035 2.04020 D1 0.02325 -0.00001 -0.00137 0.00012 -0.00125 0.02199 D2 -3.12192 -0.00003 -0.00264 0.00016 -0.00249 -3.12441 D3 2.27781 0.00003 -0.00126 0.00114 -0.00012 2.27769 D4 -0.86736 0.00001 -0.00254 0.00118 -0.00135 -0.86871 D5 -2.05992 0.00001 -0.00130 0.00077 -0.00053 -2.06045 D6 1.07810 -0.00001 -0.00257 0.00081 -0.00176 1.07634 D7 -0.02325 0.00001 0.00137 -0.00012 0.00125 -0.02199 D8 3.12192 0.00003 0.00264 -0.00016 0.00249 3.12441 D9 -2.27781 -0.00003 0.00126 -0.00114 0.00012 -2.27769 D10 0.86736 -0.00001 0.00254 -0.00118 0.00135 0.86871 D11 2.05992 -0.00001 0.00130 -0.00077 0.00053 2.06045 D12 -1.07810 0.00001 0.00257 -0.00081 0.00176 -1.07634 D13 -0.00142 -0.00003 -0.00159 -0.00044 -0.00202 -0.00345 D14 3.13368 -0.00001 -0.00084 -0.00007 -0.00091 3.13277 D15 -3.13932 -0.00001 -0.00027 -0.00048 -0.00075 -3.14007 D16 -0.00422 0.00001 0.00047 -0.00011 0.00036 -0.00385 D17 -0.02198 0.00007 0.00465 0.00076 0.00541 -0.01657 D18 3.12021 0.00002 0.00356 0.00055 0.00410 3.12432 D19 3.12597 0.00006 0.00392 0.00040 0.00431 3.13028 D20 -0.01502 0.00001 0.00283 0.00018 0.00301 -0.01201 D21 0.02198 -0.00007 -0.00465 -0.00076 -0.00541 0.01657 D22 -3.12597 -0.00006 -0.00392 -0.00040 -0.00431 -3.13028 D23 -3.12021 -0.00002 -0.00356 -0.00055 -0.00410 -3.12432 D24 0.01502 -0.00001 -0.00283 -0.00018 -0.00301 0.01201 D25 -0.00333 0.00002 0.00012 0.00043 0.00055 -0.00278 D26 -3.13886 0.00003 0.00097 -0.00022 0.00075 -3.13811 D27 3.13886 -0.00003 -0.00097 0.00022 -0.00075 3.13811 D28 0.00333 -0.00002 -0.00012 -0.00043 -0.00055 0.00278 D29 0.00142 0.00003 0.00159 0.00044 0.00202 0.00345 D30 3.13932 0.00001 0.00027 0.00048 0.00075 3.14007 D31 -3.13368 0.00001 0.00084 0.00007 0.00091 -3.13277 D32 0.00422 -0.00001 -0.00047 0.00011 -0.00036 0.00385 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.008717 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-1.042080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050602 -0.055137 0.035922 2 6 0 0.053439 -0.025362 1.512632 3 6 0 1.191137 -0.093277 2.224668 4 6 0 2.457072 -0.202980 1.548055 5 6 0 2.509252 -0.260921 0.110574 6 6 0 1.373961 -0.193312 -0.605322 7 1 0 1.401017 -0.234486 -1.687236 8 1 0 3.472292 -0.354096 -0.377087 9 7 0 3.572075 -0.249731 2.246955 10 1 0 3.565427 -0.207949 3.257906 11 1 0 4.475757 -0.323729 1.797850 12 1 0 1.174942 -0.061909 3.307578 13 1 0 -0.904597 0.058753 2.010683 14 1 0 -0.663080 -0.784956 -0.351178 15 35 0 -0.729286 1.688775 -0.588619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477013 0.000000 3 C 2.468377 1.343862 0.000000 4 C 2.845962 2.410447 1.439594 0.000000 5 C 2.468377 2.837652 2.496982 1.439594 0.000000 6 C 1.477013 2.501542 2.837652 2.410447 1.343862 7 H 2.196602 3.478340 3.920074 3.403432 2.112110 8 H 3.459468 3.920161 3.469989 2.181669 1.083486 9 N 4.162608 3.601440 2.386177 1.316769 2.386177 10 H 4.770590 3.925988 2.591908 2.037662 3.320242 11 H 4.770590 4.441539 3.320242 2.037662 2.591908 12 H 3.459468 2.116822 1.083486 2.181669 3.469989 13 H 2.196602 1.083035 2.112110 3.403432 3.920074 14 H 1.091706 2.136391 3.248310 3.698800 3.248310 15 Br 2.009852 2.822442 3.844258 4.277498 3.844258 6 7 8 9 10 6 C 0.000000 7 H 1.083035 0.000000 8 H 2.116822 2.453768 0.000000 9 N 3.601440 4.493505 2.628012 0.000000 10 H 4.441539 5.398130 3.639122 1.011836 0.000000 11 H 3.925988 4.648421 2.395457 1.011836 1.724491 12 H 3.920161 5.002905 4.352005 2.628012 2.395457 13 H 3.478340 4.367660 5.002905 4.493505 4.648421 14 H 2.136391 2.519635 4.157837 4.997329 5.589159 15 Br 2.822442 3.073122 4.676679 5.504543 6.069422 11 12 13 14 15 11 H 0.000000 12 H 3.639122 0.000000 13 H 5.398130 2.453768 0.000000 14 H 5.589159 4.157837 2.519635 0.000000 15 Br 6.069422 4.676679 3.073122 2.485982 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685594 -0.680908 -0.000000 2 6 0 0.700241 0.104537 1.250771 3 6 0 0.700241 1.448397 1.248491 4 6 0 0.689950 2.165051 0.000000 5 6 0 0.700241 1.448397 -1.248491 6 6 0 0.700241 0.104537 -1.250771 7 1 0 0.706517 -0.445306 -2.183830 8 1 0 0.702914 2.008447 -2.176003 9 7 0 0.670242 3.481672 0.000000 10 1 0 0.659620 4.011042 0.862246 11 1 0 0.659620 4.011042 -0.862246 12 1 0 0.702914 2.008447 2.176003 13 1 0 0.706517 -0.445306 2.183830 14 1 0 1.457085 -1.453323 -0.000000 15 35 0 -1.009884 -1.760195 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7777013 0.7308471 0.6747917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.7456682276 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.87D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199495/Gau-1669239.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000330 Ang= 0.04 deg. Initial guess 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") (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") (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") (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") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2861.57072632 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010876 -0.000039789 -0.000003626 2 6 0.000013276 0.000005967 0.000005547 3 6 -0.000022556 0.000014512 -0.000013642 4 6 -0.000034063 -0.000026703 -0.000019120 5 6 -0.000021150 0.000014333 -0.000015896 6 6 0.000011258 0.000006223 0.000008784 7 1 0.000004566 -0.000009607 -0.000006706 8 1 0.000006202 0.000001561 -0.000002436 9 7 0.000055645 0.000014108 0.000033575 10 1 -0.000012127 -0.000000576 0.000020906 11 1 0.000013278 -0.000003807 -0.000019841 12 1 0.000000678 0.000002264 0.000006423 13 1 -0.000004654 -0.000008435 0.000008082 14 1 -0.000000205 0.000013609 -0.000001207 15 35 0.000000728 0.000016341 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055645 RMS 0.000016804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066072 RMS 0.000010394 Search for a local minimum. Step number 10 out of a maximum of 81 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 2 4 3 5 6 7 8 9 10 DE= -1.00D-06 DEPred=-1.04D-06 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 1.2000D+00 4.1125D-02 Trust test= 9.64D-01 RLast= 1.37D-02 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.00651 0.01030 0.01206 0.01506 Eigenvalues --- 0.01610 0.01696 0.01850 0.01980 0.03095 Eigenvalues --- 0.03287 0.07041 0.11531 0.13110 0.14734 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16179 Eigenvalues --- 0.16915 0.21999 0.22062 0.23261 0.25000 Eigenvalues --- 0.28307 0.28999 0.30871 0.31751 0.31977 Eigenvalues --- 0.33210 0.33210 0.33404 0.33657 0.37774 Eigenvalues --- 0.40178 0.54745 0.54837 0.58665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-5.87928118D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53108 -0.28561 -0.26159 0.01613 Iteration 1 RMS(Cart)= 0.00042338 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000332 ClnCor: largest displacement from symmetrization is 7.99D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79115 0.00001 -0.00002 0.00002 0.00001 2.79116 R2 2.79115 0.00001 -0.00002 0.00002 0.00001 2.79116 R3 2.06303 -0.00001 -0.00005 -0.00001 -0.00006 2.06297 R4 3.79807 0.00001 0.00026 0.00002 0.00028 3.79835 R5 2.53953 -0.00001 -0.00005 0.00003 -0.00002 2.53951 R6 2.04664 0.00001 0.00001 0.00001 0.00002 2.04666 R7 2.72044 0.00001 0.00014 -0.00011 0.00002 2.72046 R8 2.04749 0.00001 0.00002 0.00000 0.00002 2.04751 R9 2.72044 0.00001 0.00014 -0.00011 0.00002 2.72046 R10 2.48833 0.00007 -0.00042 0.00056 0.00015 2.48848 R11 2.53953 -0.00001 -0.00005 0.00003 -0.00002 2.53951 R12 2.04749 0.00001 0.00002 0.00000 0.00002 2.04751 R13 2.04664 0.00001 0.00001 0.00001 0.00002 2.04666 R14 1.91209 0.00002 -0.00003 0.00009 0.00006 1.91215 R15 1.91209 0.00002 -0.00003 0.00009 0.00006 1.91215 A1 2.01997 -0.00000 0.00002 -0.00003 -0.00001 2.01996 A2 1.94899 0.00000 0.00022 -0.00002 0.00020 1.94919 A3 1.86913 -0.00000 -0.00018 -0.00001 -0.00019 1.86894 A4 1.94899 0.00000 0.00022 -0.00002 0.00020 1.94919 A5 1.86913 -0.00000 -0.00018 -0.00001 -0.00019 1.86894 A6 1.78872 0.00000 -0.00017 0.00011 -0.00006 1.78866 A7 2.12980 0.00000 0.00001 -0.00001 -0.00000 2.12980 A8 2.04838 0.00000 0.00005 -0.00001 0.00005 2.04843 A9 2.10499 -0.00001 -0.00006 0.00002 -0.00005 2.10494 A10 2.09357 0.00001 0.00003 -0.00001 0.00002 2.09359 A11 2.11232 -0.00000 -0.00000 0.00000 0.00000 2.11232 A12 2.07728 -0.00000 -0.00003 0.00000 -0.00002 2.07725 A13 2.09931 -0.00001 -0.00010 0.00006 -0.00004 2.09927 A14 2.09194 0.00001 0.00004 -0.00003 0.00002 2.09196 A15 2.09194 0.00001 0.00004 -0.00003 0.00002 2.09196 A16 2.09357 0.00001 0.00003 -0.00001 0.00002 2.09359 A17 2.07728 -0.00000 -0.00003 0.00000 -0.00002 2.07725 A18 2.11232 -0.00000 -0.00000 0.00000 0.00000 2.11232 A19 2.12980 0.00000 0.00001 -0.00001 -0.00000 2.12980 A20 2.04838 0.00000 0.00005 -0.00001 0.00005 2.04843 A21 2.10499 -0.00001 -0.00006 0.00002 -0.00005 2.10494 A22 2.12149 -0.00001 -0.00022 0.00011 -0.00009 2.12139 A23 2.12149 -0.00001 -0.00022 0.00011 -0.00009 2.12139 A24 2.04020 0.00002 0.00039 -0.00022 0.00019 2.04039 D1 0.02199 -0.00000 0.00020 0.00031 0.00051 0.02251 D2 -3.12441 -0.00000 0.00035 0.00004 0.00039 -3.12402 D3 2.27769 0.00001 0.00074 0.00024 0.00098 2.27867 D4 -0.86871 0.00001 0.00089 -0.00003 0.00086 -0.86786 D5 -2.06045 0.00001 0.00054 0.00036 0.00090 -2.05955 D6 1.07634 0.00001 0.00069 0.00009 0.00078 1.07711 D7 -0.02199 0.00000 -0.00020 -0.00031 -0.00051 -0.02251 D8 3.12441 0.00000 -0.00035 -0.00004 -0.00039 3.12402 D9 -2.27769 -0.00001 -0.00074 -0.00024 -0.00098 -2.27867 D10 0.86871 -0.00001 -0.00089 0.00003 -0.00086 0.86786 D11 2.06045 -0.00001 -0.00054 -0.00036 -0.00090 2.05955 D12 -1.07634 -0.00001 -0.00069 -0.00009 -0.00078 -1.07711 D13 -0.00345 -0.00000 -0.00007 -0.00020 -0.00027 -0.00371 D14 3.13277 -0.00000 0.00005 -0.00023 -0.00018 3.13260 D15 -3.14007 -0.00000 -0.00022 0.00008 -0.00014 -3.14022 D16 -0.00385 -0.00000 -0.00011 0.00005 -0.00005 -0.00391 D17 -0.01657 0.00000 -0.00007 0.00006 -0.00001 -0.01658 D18 3.12432 -0.00000 -0.00007 -0.00007 -0.00014 3.12418 D19 3.13028 0.00000 -0.00019 0.00009 -0.00010 3.13019 D20 -0.01201 -0.00000 -0.00018 -0.00004 -0.00022 -0.01223 D21 0.01657 -0.00000 0.00007 -0.00006 0.00001 0.01658 D22 -3.13028 -0.00000 0.00019 -0.00009 0.00010 -3.13019 D23 -3.12432 0.00000 0.00007 0.00007 0.00014 -3.12418 D24 0.01201 0.00000 0.00018 0.00004 0.00022 0.01223 D25 -0.00278 0.00001 0.00021 0.00005 0.00026 -0.00251 D26 -3.13811 0.00000 -0.00021 0.00007 -0.00014 -3.13825 D27 3.13811 -0.00000 0.00021 -0.00007 0.00014 3.13825 D28 0.00278 -0.00001 -0.00021 -0.00005 -0.00026 0.00251 D29 0.00345 0.00000 0.00007 0.00020 0.00027 0.00371 D30 3.14007 0.00000 0.00022 -0.00008 0.00014 3.14022 D31 -3.13277 0.00000 -0.00005 0.00023 0.00018 -3.13260 D32 0.00385 0.00000 0.00011 -0.00005 0.00005 0.00391 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-2.630458D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.477 -DE/DX = 0.0 ! ! R2 R(1,6) 1.477 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,15) 2.0099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3439 -DE/DX = 0.0 ! ! R6 R(2,13) 1.083 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4396 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0835 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4396 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3168 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3439 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.083 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0118 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0118 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.736 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.6689 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.0934 -DE/DX = 0.0 ! ! A4 A(6,1,14) 111.6689 -DE/DX = 0.0 ! ! A5 A(6,1,15) 107.0934 -DE/DX = 0.0 ! ! A6 A(14,1,15) 102.4862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0286 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.3638 -DE/DX = 0.0 ! ! A9 A(3,2,13) 120.6071 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9529 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.0271 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.0193 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2818 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.8591 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.8591 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9529 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.0193 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.0271 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.0286 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.3638 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.6071 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.5522 -DE/DX = 0.0 ! ! A23 A(4,9,11) 121.5522 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.8946 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.2602 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.0155 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 130.502 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -49.7736 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -118.0549 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 61.6695 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2602 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.0155 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -130.502 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 49.7736 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 118.0549 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -61.6695 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.1975 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 179.4947 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -179.913 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) -0.2208 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.9495 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 179.0103 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 179.3521 -DE/DX = 0.0 ! ! D20 D(12,3,4,9) -0.6881 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.9495 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.3521 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.0103 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.6881 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) -0.1592 -DE/DX = 0.0 ! ! D26 D(3,4,9,11) -179.8007 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 179.8007 -DE/DX = 0.0 ! ! D28 D(5,4,9,11) 0.1592 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.1975 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.913 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.4947 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) 0.2208 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050602 -0.055137 0.035922 2 6 0 0.053439 -0.025362 1.512632 3 6 0 1.191137 -0.093277 2.224668 4 6 0 2.457072 -0.202980 1.548055 5 6 0 2.509252 -0.260921 0.110574 6 6 0 1.373961 -0.193312 -0.605322 7 1 0 1.401017 -0.234486 -1.687236 8 1 0 3.472292 -0.354096 -0.377087 9 7 0 3.572075 -0.249731 2.246955 10 1 0 3.565427 -0.207949 3.257906 11 1 0 4.475757 -0.323729 1.797850 12 1 0 1.174942 -0.061909 3.307578 13 1 0 -0.904597 0.058753 2.010683 14 1 0 -0.663080 -0.784956 -0.351178 15 35 0 -0.729286 1.688775 -0.588619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477013 0.000000 3 C 2.468377 1.343862 0.000000 4 C 2.845962 2.410447 1.439594 0.000000 5 C 2.468377 2.837652 2.496982 1.439594 0.000000 6 C 1.477013 2.501542 2.837652 2.410447 1.343862 7 H 2.196602 3.478340 3.920074 3.403432 2.112110 8 H 3.459468 3.920161 3.469989 2.181669 1.083486 9 N 4.162608 3.601440 2.386177 1.316769 2.386177 10 H 4.770590 3.925988 2.591908 2.037662 3.320242 11 H 4.770590 4.441539 3.320242 2.037662 2.591908 12 H 3.459468 2.116822 1.083486 2.181669 3.469989 13 H 2.196602 1.083035 2.112110 3.403432 3.920074 14 H 1.091706 2.136391 3.248310 3.698800 3.248310 15 Br 2.009852 2.822442 3.844258 4.277498 3.844258 6 7 8 9 10 6 C 0.000000 7 H 1.083035 0.000000 8 H 2.116822 2.453768 0.000000 9 N 3.601440 4.493505 2.628012 0.000000 10 H 4.441539 5.398130 3.639122 1.011836 0.000000 11 H 3.925988 4.648421 2.395457 1.011836 1.724491 12 H 3.920161 5.002905 4.352005 2.628012 2.395457 13 H 3.478340 4.367660 5.002905 4.493505 4.648421 14 H 2.136391 2.519635 4.157837 4.997329 5.589159 15 Br 2.822442 3.073122 4.676679 5.504543 6.069422 11 12 13 14 15 11 H 0.000000 12 H 3.639122 0.000000 13 H 5.398130 2.453768 0.000000 14 H 5.589159 4.157837 2.519635 0.000000 15 Br 6.069422 4.676679 3.073122 2.485982 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685594 -0.680908 -0.000000 2 6 0 0.700241 0.104537 1.250771 3 6 0 0.700241 1.448397 1.248491 4 6 0 0.689950 2.165051 0.000000 5 6 0 0.700241 1.448397 -1.248491 6 6 0 0.700241 0.104537 -1.250771 7 1 0 0.706517 -0.445306 -2.183830 8 1 0 0.702914 2.008447 -2.176003 9 7 0 0.670242 3.481672 0.000000 10 1 0 0.659620 4.011042 0.862246 11 1 0 0.659620 4.011042 -0.862246 12 1 0 0.702914 2.008447 2.176003 13 1 0 0.706517 -0.445306 2.183830 14 1 0 1.457085 -1.453323 -0.000000 15 35 0 -1.009884 -1.760195 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7777013 0.7308471 0.6747917 ********************************************************************** 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") (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") (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") (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") (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 -- -482.96733 -62.62128 -56.44180 -56.43691 -56.43680 Alpha occ. eigenvalues -- -14.56465 -10.45970 -10.41339 -10.38876 -10.38876 Alpha occ. eigenvalues -- -10.37372 -10.37372 -8.83945 -6.67246 -6.65698 Alpha occ. eigenvalues -- -6.65656 -2.78219 -2.77801 -2.77767 -2.76539 Alpha occ. eigenvalues -- -2.76538 -1.16827 -1.05565 -0.96695 -0.96307 Alpha occ. eigenvalues -- -0.89264 -0.82506 -0.82168 -0.74555 -0.73734 Alpha occ. eigenvalues -- -0.69257 -0.64410 -0.63089 -0.63079 -0.61798 Alpha occ. eigenvalues -- -0.59167 -0.55417 -0.54070 -0.47553 -0.46715 Alpha occ. eigenvalues -- -0.43320 -0.43165 Alpha virt. eigenvalues -- -0.28632 -0.19906 -0.17589 -0.15038 -0.12541 Alpha virt. eigenvalues -- -0.12135 -0.09938 -0.09158 -0.08558 -0.08399 Alpha virt. eigenvalues -- -0.07591 -0.06156 -0.05884 -0.04922 -0.04914 Alpha virt. eigenvalues -- -0.03050 -0.02615 -0.02037 -0.01565 -0.01163 Alpha virt. eigenvalues -- -0.00344 -0.00243 0.00840 0.01142 0.01788 Alpha virt. eigenvalues -- 0.02835 0.02967 0.03792 0.04970 0.05170 Alpha virt. eigenvalues -- 0.05855 0.05968 0.06690 0.07254 0.08690 Alpha virt. eigenvalues -- 0.08765 0.08991 0.09858 0.10539 0.10961 Alpha virt. eigenvalues -- 0.11310 0.12640 0.13755 0.16065 0.16736 Alpha virt. eigenvalues -- 0.16842 0.18211 0.19679 0.21042 0.22219 Alpha virt. eigenvalues -- 0.23729 0.24859 0.26824 0.28247 0.28518 Alpha virt. eigenvalues -- 0.29126 0.31465 0.32535 0.33697 0.33867 Alpha virt. eigenvalues -- 0.34811 0.35450 0.35678 0.37799 0.38771 Alpha virt. eigenvalues -- 0.38906 0.42189 0.43195 0.44090 0.45782 Alpha virt. eigenvalues -- 0.46511 0.47784 0.47937 0.49324 0.49622 Alpha virt. eigenvalues -- 0.51274 0.51701 0.52478 0.55386 0.55968 Alpha virt. eigenvalues -- 0.56089 0.58051 0.58656 0.59551 0.61250 Alpha virt. eigenvalues -- 0.62019 0.62259 0.64197 0.65569 0.66103 Alpha virt. eigenvalues -- 0.66668 0.67508 0.68467 0.68837 0.75055 Alpha virt. eigenvalues -- 0.75641 0.80317 0.84274 0.88905 0.91524 Alpha virt. eigenvalues -- 0.92739 0.93488 0.97611 0.98427 1.01479 Alpha virt. eigenvalues -- 1.03779 1.06708 1.07866 1.08663 1.11625 Alpha virt. eigenvalues -- 1.11982 1.13497 1.14772 1.15733 1.15986 Alpha virt. eigenvalues -- 1.23840 1.23847 1.27596 1.28876 1.34073 Alpha virt. eigenvalues -- 1.34710 1.36761 1.37140 1.41694 1.47213 Alpha virt. eigenvalues -- 1.53652 1.54694 1.57124 1.58312 1.62649 Alpha virt. eigenvalues -- 1.65547 1.68851 1.71410 1.72712 1.73864 Alpha virt. eigenvalues -- 1.75250 1.75441 1.78351 1.82133 1.85771 Alpha virt. eigenvalues -- 1.86764 1.90270 1.93347 1.97208 1.99219 Alpha virt. eigenvalues -- 2.00966 2.03979 2.09548 2.14505 2.17501 Alpha virt. eigenvalues -- 2.18587 2.30215 2.30987 2.42858 2.43857 Alpha virt. eigenvalues -- 2.44669 2.45692 2.56171 2.56983 2.59092 Alpha virt. eigenvalues -- 2.59420 2.62384 2.64937 2.67640 2.69210 Alpha virt. eigenvalues -- 2.71546 2.73936 2.78458 2.78492 2.83667 Alpha virt. eigenvalues -- 2.90155 2.91158 2.96746 2.97048 3.00214 Alpha virt. eigenvalues -- 3.03750 3.09266 3.10253 3.12351 3.16141 Alpha virt. eigenvalues -- 3.18278 3.22354 3.22600 3.23931 3.29686 Alpha virt. eigenvalues -- 3.30209 3.33615 3.34007 3.36979 3.38906 Alpha virt. eigenvalues -- 3.41722 3.42695 3.42698 3.44860 3.50963 Alpha virt. eigenvalues -- 3.51098 3.54529 3.56168 3.59459 3.59672 Alpha virt. eigenvalues -- 3.63068 3.67407 3.69278 3.71281 3.75098 Alpha virt. eigenvalues -- 3.76385 3.78959 3.84011 4.06291 4.31244 Alpha virt. eigenvalues -- 4.31690 4.47165 4.59297 4.62359 4.72451 Alpha virt. eigenvalues -- 4.73020 4.82250 4.96065 4.99748 5.23894 Alpha virt. eigenvalues -- 5.39753 6.08063 6.08275 6.16947 6.17815 Alpha virt. eigenvalues -- 6.23219 6.73206 7.43123 7.45126 7.60258 Alpha virt. eigenvalues -- 23.51476 23.70587 23.73933 23.80438 23.90347 Alpha virt. eigenvalues -- 24.07689 35.49309 47.93455 289.63520 289.65466 Alpha virt. eigenvalues -- 289.835891020.76516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.482070 0.044487 0.199245 -0.455025 0.199245 0.044487 2 C 0.044487 5.292370 0.185299 0.160746 -0.268938 0.249749 3 C 0.199245 0.185299 5.828858 -0.000639 -0.109815 -0.268938 4 C -0.455025 0.160746 -0.000639 5.534455 -0.000639 0.160746 5 C 0.199245 -0.268938 -0.109815 -0.000639 5.828858 0.185299 6 C 0.044487 0.249749 -0.268938 0.160746 0.185299 5.292370 7 H -0.047376 0.010524 0.002585 0.027570 -0.039796 0.403436 8 H 0.022702 -0.010993 -0.027005 -0.156675 0.518328 -0.001581 9 N 0.009092 0.044090 -0.036317 0.216037 -0.036317 0.044090 10 H 0.001150 0.000041 0.058222 -0.065568 -0.017731 -0.001017 11 H 0.001150 -0.001017 -0.017731 -0.065568 0.058222 0.000041 12 H 0.022702 -0.001581 0.518328 -0.156675 -0.027005 -0.010993 13 H -0.047376 0.403436 -0.039796 0.027570 0.002585 0.010524 14 H 0.428158 -0.039758 -0.002276 0.002296 -0.002276 -0.039758 15 Br 0.151250 0.015641 0.007668 0.009473 0.007668 0.015641 7 8 9 10 11 12 1 C -0.047376 0.022702 0.009092 0.001150 0.001150 0.022702 2 C 0.010524 -0.010993 0.044090 0.000041 -0.001017 -0.001581 3 C 0.002585 -0.027005 -0.036317 0.058222 -0.017731 0.518328 4 C 0.027570 -0.156675 0.216037 -0.065568 -0.065568 -0.156675 5 C -0.039796 0.518328 -0.036317 -0.017731 0.058222 -0.027005 6 C 0.403436 -0.001581 0.044090 -0.001017 0.000041 -0.010993 7 H 0.493642 -0.005520 -0.000609 0.000023 -0.000030 0.000052 8 H -0.005520 0.519304 0.003938 0.000113 0.004386 -0.000165 9 N -0.000609 0.003938 6.411164 0.374302 0.374302 0.003938 10 H 0.000023 0.000113 0.374302 0.359945 -0.007567 0.004386 11 H -0.000030 0.004386 0.374302 -0.007567 0.359945 0.000113 12 H 0.000052 -0.000165 0.003938 0.004386 0.000113 0.519304 13 H -0.000132 0.000052 -0.000609 -0.000030 0.000023 -0.005520 14 H -0.004641 -0.000280 0.000199 -0.000006 -0.000006 -0.000280 15 Br -0.004176 -0.000265 -0.001143 0.000033 0.000033 -0.000265 13 14 15 1 C -0.047376 0.428158 0.151250 2 C 0.403436 -0.039758 0.015641 3 C -0.039796 -0.002276 0.007668 4 C 0.027570 0.002296 0.009473 5 C 0.002585 -0.002276 0.007668 6 C 0.010524 -0.039758 0.015641 7 H -0.000132 -0.004641 -0.004176 8 H 0.000052 -0.000280 -0.000265 9 N -0.000609 0.000199 -0.001143 10 H -0.000030 -0.000006 0.000033 11 H 0.000023 -0.000006 0.000033 12 H -0.005520 -0.000280 -0.000265 13 H 0.493642 -0.004641 -0.004176 14 H -0.004641 0.508665 -0.041281 15 Br -0.004176 -0.041281 34.759626 Mulliken charges: 1 1 C -0.055961 2 C -0.084097 3 C -0.297688 4 C 0.761896 5 C -0.297688 6 C -0.084097 7 H 0.164450 8 H 0.133662 9 N -0.406155 10 H 0.293704 11 H 0.293704 12 H 0.133662 13 H 0.164450 14 H 0.195886 15 Br 0.084273 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.139925 2 C 0.080353 3 C -0.164027 4 C 0.761896 5 C -0.164027 6 C 0.080353 9 N 0.181252 15 Br 0.084273 Electronic spatial extent (au): = 1558.7304 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6876 Y= 8.1129 Z= 0.0000 Tot= 8.9117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7331 YY= -19.0107 ZZ= -45.2988 XY= 5.8189 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7189 YY= 21.0035 ZZ= -5.2846 XY= 5.8189 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.2115 YYY= 94.7126 ZZZ= -0.0000 XYY= 11.7542 XXY= -22.7867 XXZ= 0.0000 XZZ= -0.1863 YZZ= 2.7201 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.5255 YYYY= -604.1354 ZZZZ= -265.7753 XXXY= -186.9216 XXXZ= -0.0000 YYYX= -84.8011 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -225.2532 XXZZ= -103.4326 YYZZ= -190.9433 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -52.9449 N-N= 5.457456682276D+02 E-N=-7.897401376537D+03 KE= 2.857536272684D+03 Symmetry A' KE= 2.397566969890D+03 Symmetry A" KE= 4.599693027938D+02 B after Tr= -0.041383 -0.006192 -0.025311 Rot= 0.999929 0.006288 -0.000800 -0.010086 Ang= 1.37 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 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 N,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,9,B10,4,A9,5,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Br,1,B14,2,A13,3,D12,0 Variables: B1=1.47701261 B2=1.34386174 B3=1.43959366 B4=1.43959366 B5=1.47701261 B6=1.08303512 B7=1.08348566 B8=1.3167685 B9=1.01183616 B10=1.01183616 B11=1.08348566 B12=1.08303512 B13=1.09170634 B14=2.00985198 A1=122.02856193 A2=119.95288933 A3=120.28183445 A4=115.7359772 A5=117.36378684 A6=121.0271387 A7=119.85907669 A8=121.55222606 A9=121.55222606 A10=119.01927011 A11=117.36378684 A12=111.66885564 A13=107.09340272 D1=-0.19749147 D2=-0.94954633 D3=1.26019636 D4=179.01546852 D5=-179.4947344 D6=-179.01025549 D7=179.80074137 D8=0.15923182 D9=179.35205671 D10=-179.01546852 D11=130.50203809 D12=-118.0548632 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H7Br1N1(1+)\ESSELMAN\ 15-Jan-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H7NBr(+1) para-bromo arenium cation aniline\\1,1\C,0.0506019059,-0.0551369104,0.0359220259\ C,0.0534393406,-0.0253621835,1.5126317687\C,1.1911374655,-0.0932771882 ,2.2246675241\C,2.4570720575,-0.2029804848,1.5480548581\C,2.5092524996 ,-0.2609212044,0.1105744308\C,1.3739613335,-0.193312328,-0.6053217881\ H,1.4010167479,-0.2344856901,-1.6872357563\H,3.4722922653,-0.354096383 4,-0.3770873108\N,3.5720753404,-0.2497305391,2.2469549973\H,3.56542742 26,-0.2079489228,3.2579062878\H,4.4757573894,-0.3237289327,1.797849884 8\H,1.1749418631,-0.0619086471,3.3075779061\H,-0.9045973413,0.05875306 05,2.01068339\H,-0.663079563,-0.784955669,-0.3511775435\Br,-0.72928602 76,1.6887747885,-0.5886192374\\Version=ES64L-G16RevC.01\State=1-A'\HF= -2861.5707263\RMSD=6.140e-09\RMSF=1.680e-05\Dipole=2.5856588,-1.606618 4,1.7395335\Quadrupole=9.4282641,-11.1474992,1.719235,-5.0678123,8.729 9725,-2.5873119\PG=CS [SG(C2H1Br1N1),X(C4H6)]\\@ The archive entry for this job was punched. My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 22 minutes 30.8 seconds. Elapsed time: 0 days 0 hours 22 minutes 35.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 15 08:57:09 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/199495/Gau-1669239.chk" -------------------------------------------- C6H7NBr(+1) para-bromoarenium cation aniline -------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0506019059,-0.0551369104,0.0359220259 C,0,0.0534393406,-0.0253621835,1.5126317687 C,0,1.1911374655,-0.0932771882,2.2246675241 C,0,2.4570720575,-0.2029804848,1.5480548581 C,0,2.5092524996,-0.2609212044,0.1105744308 C,0,1.3739613335,-0.193312328,-0.6053217881 H,0,1.4010167479,-0.2344856901,-1.6872357563 H,0,3.4722922653,-0.3540963834,-0.3770873108 N,0,3.5720753404,-0.2497305391,2.2469549973 H,0,3.5654274226,-0.2079489228,3.2579062878 H,0,4.4757573894,-0.3237289327,1.7978498848 H,0,1.1749418631,-0.0619086471,3.3075779061 H,0,-0.9045973413,0.0587530605,2.01068339 H,0,-0.663079563,-0.784955669,-0.3511775435 Br,0,-0.7292860276,1.6887747885,-0.5886192374 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.477 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.477 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.0099 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3439 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.083 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4396 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0835 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4396 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3168 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3439 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.083 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0118 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0118 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.736 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.6689 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.0934 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 111.6689 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 107.0934 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 102.4862 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0286 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 117.3638 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 120.6071 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.9529 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 121.0271 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.0193 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2818 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.8591 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.8591 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9529 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.0193 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.0271 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 122.0286 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.3638 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 120.6071 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 121.5522 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 121.5522 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 116.8946 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2602 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.0155 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 130.502 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -49.7736 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -118.0549 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 61.6695 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.2602 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 179.0155 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -130.502 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 49.7736 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 118.0549 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -61.6695 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.1975 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 179.4947 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) -179.913 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,12) -0.2208 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.9495 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 179.0103 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) 179.3521 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,9) -0.6881 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.9495 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) -179.3521 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) -179.0103 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 0.6881 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,10) -0.1592 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,11) -179.8007 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,10) 179.8007 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,11) 0.1592 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.1975 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,7) 179.913 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,1) -179.4947 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,7) 0.2208 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 0.050602 -0.055137 0.035922 2 6 0 0.053439 -0.025362 1.512632 3 6 0 1.191137 -0.093277 2.224668 4 6 0 2.457072 -0.202980 1.548055 5 6 0 2.509252 -0.260921 0.110574 6 6 0 1.373961 -0.193312 -0.605322 7 1 0 1.401017 -0.234486 -1.687236 8 1 0 3.472292 -0.354096 -0.377087 9 7 0 3.572075 -0.249731 2.246955 10 1 0 3.565427 -0.207949 3.257906 11 1 0 4.475757 -0.323729 1.797850 12 1 0 1.174942 -0.061909 3.307578 13 1 0 -0.904597 0.058753 2.010683 14 1 0 -0.663080 -0.784956 -0.351178 15 35 0 -0.729286 1.688775 -0.588619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477013 0.000000 3 C 2.468377 1.343862 0.000000 4 C 2.845962 2.410447 1.439594 0.000000 5 C 2.468377 2.837652 2.496982 1.439594 0.000000 6 C 1.477013 2.501542 2.837652 2.410447 1.343862 7 H 2.196602 3.478340 3.920074 3.403432 2.112110 8 H 3.459468 3.920161 3.469989 2.181669 1.083486 9 N 4.162608 3.601440 2.386177 1.316769 2.386177 10 H 4.770590 3.925988 2.591908 2.037662 3.320242 11 H 4.770590 4.441539 3.320242 2.037662 2.591908 12 H 3.459468 2.116822 1.083486 2.181669 3.469989 13 H 2.196602 1.083035 2.112110 3.403432 3.920074 14 H 1.091706 2.136391 3.248310 3.698800 3.248310 15 Br 2.009852 2.822442 3.844258 4.277498 3.844258 6 7 8 9 10 6 C 0.000000 7 H 1.083035 0.000000 8 H 2.116822 2.453768 0.000000 9 N 3.601440 4.493505 2.628012 0.000000 10 H 4.441539 5.398130 3.639122 1.011836 0.000000 11 H 3.925988 4.648421 2.395457 1.011836 1.724491 12 H 3.920161 5.002905 4.352005 2.628012 2.395457 13 H 3.478340 4.367660 5.002905 4.493505 4.648421 14 H 2.136391 2.519635 4.157837 4.997329 5.589159 15 Br 2.822442 3.073122 4.676679 5.504543 6.069422 11 12 13 14 15 11 H 0.000000 12 H 3.639122 0.000000 13 H 5.398130 2.453768 0.000000 14 H 5.589159 4.157837 2.519635 0.000000 15 Br 6.069422 4.676679 3.073122 2.485982 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685594 -0.680908 0.000000 2 6 0 0.700241 0.104537 1.250771 3 6 0 0.700241 1.448397 1.248491 4 6 0 0.689950 2.165051 -0.000000 5 6 0 0.700241 1.448397 -1.248491 6 6 0 0.700241 0.104537 -1.250771 7 1 0 0.706517 -0.445306 -2.183830 8 1 0 0.702914 2.008447 -2.176003 9 7 0 0.670242 3.481672 -0.000000 10 1 0 0.659620 4.011042 0.862246 11 1 0 0.659620 4.011042 -0.862246 12 1 0 0.702914 2.008447 2.176003 13 1 0 0.706517 -0.445306 2.183830 14 1 0 1.457085 -1.453323 0.000000 15 35 0 -1.009884 -1.760195 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7777013 0.7308471 0.6747917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.7456682276 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.87D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199495/Gau-1669239.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (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") 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") (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") (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") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2861.57072632 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 284 NOA= 42 NOB= 42 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.14850629D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 3.08D-14 3.03D-09 XBig12= 2.33D+02 1.20D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.08D-14 3.03D-09 XBig12= 5.66D+01 1.61D+00. 33 vectors produced by pass 2 Test12= 3.08D-14 3.03D-09 XBig12= 1.20D+00 1.65D-01. 33 vectors produced by pass 3 Test12= 3.08D-14 3.03D-09 XBig12= 1.24D-02 1.61D-02. 33 vectors produced by pass 4 Test12= 3.08D-14 3.03D-09 XBig12= 6.09D-05 8.57D-04. 33 vectors produced by pass 5 Test12= 3.08D-14 3.03D-09 XBig12= 1.39D-07 4.38D-05. 16 vectors produced by pass 6 Test12= 3.08D-14 3.03D-09 XBig12= 2.42D-10 2.08D-06. 3 vectors produced by pass 7 Test12= 3.08D-14 3.03D-09 XBig12= 4.35D-13 8.03D-08. 2 vectors produced by pass 8 Test12= 3.08D-14 3.03D-09 XBig12= 1.19D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 219 with 33 vectors. Isotropic polarizability for W= 0.000000 98.59 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") (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") (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") (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") (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 -- -482.96733 -62.62128 -56.44180 -56.43691 -56.43680 Alpha occ. eigenvalues -- -14.56465 -10.45970 -10.41339 -10.38876 -10.38876 Alpha occ. eigenvalues -- -10.37372 -10.37372 -8.83945 -6.67246 -6.65698 Alpha occ. eigenvalues -- -6.65656 -2.78219 -2.77801 -2.77767 -2.76539 Alpha occ. eigenvalues -- -2.76538 -1.16827 -1.05565 -0.96695 -0.96307 Alpha occ. eigenvalues -- -0.89264 -0.82506 -0.82168 -0.74555 -0.73734 Alpha occ. eigenvalues -- -0.69257 -0.64410 -0.63089 -0.63079 -0.61798 Alpha occ. eigenvalues -- -0.59167 -0.55417 -0.54070 -0.47553 -0.46715 Alpha occ. eigenvalues -- -0.43320 -0.43165 Alpha virt. eigenvalues -- -0.28632 -0.19906 -0.17589 -0.15038 -0.12541 Alpha virt. eigenvalues -- -0.12135 -0.09938 -0.09158 -0.08558 -0.08399 Alpha virt. eigenvalues -- -0.07591 -0.06156 -0.05884 -0.04922 -0.04914 Alpha virt. eigenvalues -- -0.03050 -0.02615 -0.02037 -0.01565 -0.01163 Alpha virt. eigenvalues -- -0.00344 -0.00243 0.00840 0.01142 0.01788 Alpha virt. eigenvalues -- 0.02835 0.02967 0.03792 0.04970 0.05170 Alpha virt. eigenvalues -- 0.05855 0.05968 0.06690 0.07254 0.08690 Alpha virt. eigenvalues -- 0.08765 0.08991 0.09858 0.10539 0.10961 Alpha virt. eigenvalues -- 0.11310 0.12640 0.13755 0.16065 0.16736 Alpha virt. eigenvalues -- 0.16842 0.18211 0.19679 0.21042 0.22219 Alpha virt. eigenvalues -- 0.23729 0.24859 0.26824 0.28247 0.28518 Alpha virt. eigenvalues -- 0.29126 0.31465 0.32535 0.33697 0.33867 Alpha virt. eigenvalues -- 0.34811 0.35450 0.35678 0.37799 0.38771 Alpha virt. eigenvalues -- 0.38906 0.42189 0.43195 0.44090 0.45782 Alpha virt. eigenvalues -- 0.46511 0.47784 0.47937 0.49324 0.49622 Alpha virt. eigenvalues -- 0.51274 0.51701 0.52478 0.55386 0.55968 Alpha virt. eigenvalues -- 0.56089 0.58051 0.58656 0.59551 0.61250 Alpha virt. eigenvalues -- 0.62019 0.62259 0.64197 0.65569 0.66103 Alpha virt. eigenvalues -- 0.66668 0.67508 0.68467 0.68837 0.75055 Alpha virt. eigenvalues -- 0.75641 0.80317 0.84274 0.88905 0.91524 Alpha virt. eigenvalues -- 0.92739 0.93488 0.97611 0.98427 1.01479 Alpha virt. eigenvalues -- 1.03779 1.06708 1.07866 1.08663 1.11625 Alpha virt. eigenvalues -- 1.11982 1.13497 1.14772 1.15733 1.15986 Alpha virt. eigenvalues -- 1.23840 1.23847 1.27596 1.28876 1.34073 Alpha virt. eigenvalues -- 1.34710 1.36761 1.37140 1.41694 1.47213 Alpha virt. eigenvalues -- 1.53652 1.54694 1.57124 1.58312 1.62649 Alpha virt. eigenvalues -- 1.65547 1.68851 1.71410 1.72712 1.73864 Alpha virt. eigenvalues -- 1.75250 1.75441 1.78351 1.82133 1.85771 Alpha virt. eigenvalues -- 1.86764 1.90270 1.93348 1.97208 1.99219 Alpha virt. eigenvalues -- 2.00966 2.03980 2.09548 2.14505 2.17501 Alpha virt. eigenvalues -- 2.18587 2.30215 2.30987 2.42858 2.43857 Alpha virt. eigenvalues -- 2.44669 2.45692 2.56171 2.56983 2.59092 Alpha virt. eigenvalues -- 2.59420 2.62384 2.64937 2.67640 2.69210 Alpha virt. eigenvalues -- 2.71546 2.73936 2.78458 2.78492 2.83667 Alpha virt. eigenvalues -- 2.90155 2.91158 2.96746 2.97048 3.00214 Alpha virt. eigenvalues -- 3.03750 3.09266 3.10253 3.12351 3.16141 Alpha virt. eigenvalues -- 3.18278 3.22354 3.22600 3.23931 3.29686 Alpha virt. eigenvalues -- 3.30209 3.33615 3.34007 3.36979 3.38906 Alpha virt. eigenvalues -- 3.41722 3.42695 3.42698 3.44860 3.50963 Alpha virt. eigenvalues -- 3.51098 3.54529 3.56168 3.59459 3.59672 Alpha virt. eigenvalues -- 3.63068 3.67407 3.69278 3.71281 3.75098 Alpha virt. eigenvalues -- 3.76385 3.78959 3.84011 4.06291 4.31244 Alpha virt. eigenvalues -- 4.31690 4.47165 4.59297 4.62359 4.72451 Alpha virt. eigenvalues -- 4.73020 4.82250 4.96065 4.99748 5.23894 Alpha virt. eigenvalues -- 5.39753 6.08063 6.08275 6.16947 6.17815 Alpha virt. eigenvalues -- 6.23219 6.73206 7.43123 7.45126 7.60258 Alpha virt. eigenvalues -- 23.51476 23.70587 23.73933 23.80438 23.90347 Alpha virt. eigenvalues -- 24.07689 35.49309 47.93455 289.63520 289.65466 Alpha virt. eigenvalues -- 289.835891020.76516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.482070 0.044487 0.199245 -0.455025 0.199245 0.044487 2 C 0.044487 5.292370 0.185299 0.160746 -0.268938 0.249749 3 C 0.199245 0.185299 5.828857 -0.000639 -0.109814 -0.268938 4 C -0.455025 0.160746 -0.000639 5.534453 -0.000639 0.160746 5 C 0.199245 -0.268938 -0.109814 -0.000639 5.828857 0.185299 6 C 0.044487 0.249749 -0.268938 0.160746 0.185299 5.292370 7 H -0.047376 0.010524 0.002585 0.027570 -0.039796 0.403436 8 H 0.022702 -0.010993 -0.027005 -0.156675 0.518328 -0.001581 9 N 0.009092 0.044090 -0.036317 0.216037 -0.036317 0.044090 10 H 0.001150 0.000041 0.058222 -0.065568 -0.017731 -0.001017 11 H 0.001150 -0.001017 -0.017731 -0.065568 0.058222 0.000041 12 H 0.022702 -0.001581 0.518328 -0.156675 -0.027005 -0.010993 13 H -0.047376 0.403436 -0.039796 0.027570 0.002585 0.010524 14 H 0.428158 -0.039758 -0.002276 0.002296 -0.002276 -0.039758 15 Br 0.151250 0.015641 0.007668 0.009473 0.007668 0.015641 7 8 9 10 11 12 1 C -0.047376 0.022702 0.009092 0.001150 0.001150 0.022702 2 C 0.010524 -0.010993 0.044090 0.000041 -0.001017 -0.001581 3 C 0.002585 -0.027005 -0.036317 0.058222 -0.017731 0.518328 4 C 0.027570 -0.156675 0.216037 -0.065568 -0.065568 -0.156675 5 C -0.039796 0.518328 -0.036317 -0.017731 0.058222 -0.027005 6 C 0.403436 -0.001581 0.044090 -0.001017 0.000041 -0.010993 7 H 0.493642 -0.005520 -0.000609 0.000023 -0.000030 0.000052 8 H -0.005520 0.519304 0.003938 0.000113 0.004386 -0.000165 9 N -0.000609 0.003938 6.411165 0.374302 0.374302 0.003938 10 H 0.000023 0.000113 0.374302 0.359945 -0.007567 0.004386 11 H -0.000030 0.004386 0.374302 -0.007567 0.359945 0.000113 12 H 0.000052 -0.000165 0.003938 0.004386 0.000113 0.519304 13 H -0.000132 0.000052 -0.000609 -0.000030 0.000023 -0.005520 14 H -0.004641 -0.000280 0.000199 -0.000006 -0.000006 -0.000280 15 Br -0.004176 -0.000265 -0.001143 0.000033 0.000033 -0.000265 13 14 15 1 C -0.047376 0.428158 0.151250 2 C 0.403436 -0.039758 0.015641 3 C -0.039796 -0.002276 0.007668 4 C 0.027570 0.002296 0.009473 5 C 0.002585 -0.002276 0.007668 6 C 0.010524 -0.039758 0.015641 7 H -0.000132 -0.004641 -0.004176 8 H 0.000052 -0.000280 -0.000265 9 N -0.000609 0.000199 -0.001143 10 H -0.000030 -0.000006 0.000033 11 H 0.000023 -0.000006 0.000033 12 H -0.005520 -0.000280 -0.000265 13 H 0.493642 -0.004641 -0.004176 14 H -0.004641 0.508665 -0.041281 15 Br -0.004176 -0.041281 34.759626 Mulliken charges: 1 1 C -0.055961 2 C -0.084097 3 C -0.297688 4 C 0.761897 5 C -0.297688 6 C -0.084097 7 H 0.164450 8 H 0.133662 9 N -0.406156 10 H 0.293704 11 H 0.293704 12 H 0.133662 13 H 0.164450 14 H 0.195886 15 Br 0.084273 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.139926 2 C 0.080353 3 C -0.164027 4 C 0.761897 5 C -0.164027 6 C 0.080353 9 N 0.181252 15 Br 0.084273 APT charges: 1 1 C 0.072648 2 C 0.207945 3 C -0.315041 4 C 0.960522 5 C -0.315041 6 C 0.207945 7 H 0.094659 8 H 0.080666 9 N -0.730034 10 H 0.286386 11 H 0.286386 12 H 0.080666 13 H 0.094659 14 H 0.088706 15 Br -0.101072 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.161353 2 C 0.302604 3 C -0.234375 4 C 0.960522 5 C -0.234375 6 C 0.302604 9 N -0.157261 15 Br -0.101072 Electronic spatial extent (au): = 1558.7304 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6876 Y= 8.1129 Z= -0.0000 Tot= 8.9116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7331 YY= -19.0107 ZZ= -45.2988 XY= 5.8189 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7189 YY= 21.0035 ZZ= -5.2846 XY= 5.8189 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.2115 YYY= 94.7125 ZZZ= 0.0000 XYY= 11.7542 XXY= -22.7867 XXZ= -0.0000 XZZ= -0.1863 YZZ= 2.7201 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.5255 YYYY= -604.1357 ZZZZ= -265.7753 XXXY= -186.9217 XXXZ= -0.0000 YYYX= -84.8012 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.2532 XXZZ= -103.4326 YYZZ= -190.9433 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -52.9449 N-N= 5.457456682276D+02 E-N=-7.897401370521D+03 KE= 2.857536270930D+03 Symmetry A' KE= 2.397566968907D+03 Symmetry A" KE= 4.599693020223D+02 Exact polarizability: 68.445 19.437 144.576 -0.000 0.000 82.748 Approx polarizability: 114.635 30.859 256.018 -0.000 0.000 127.370 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6934 -4.5503 -3.3156 -0.0060 0.0081 0.0110 Low frequencies --- 62.9449 174.2159 184.5683 Diagonal vibrational polarizability: 31.8937008 34.7861993 1.9988501 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 -- 62.9442 174.2154 184.5683 Red. masses -- 6.1621 4.4530 5.2014 Frc consts -- 0.0144 0.0796 0.1044 IR Inten -- 5.5240 0.6039 3.9620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.11 0.00 -0.00 0.00 -0.21 -0.12 0.06 0.00 2 6 -0.18 0.11 -0.00 -0.09 -0.08 -0.16 0.05 0.07 -0.01 3 6 -0.06 0.11 -0.00 -0.22 -0.08 -0.06 0.28 0.08 -0.01 4 6 0.08 0.12 -0.00 0.00 0.00 -0.00 0.14 0.09 0.00 5 6 -0.06 0.11 0.00 0.22 0.08 -0.06 0.28 0.08 0.01 6 6 -0.18 0.11 0.00 0.09 0.08 -0.16 0.05 0.07 0.01 7 1 -0.26 0.11 -0.00 0.15 0.15 -0.21 0.02 0.08 0.00 8 1 -0.04 0.11 -0.00 0.40 0.16 -0.02 0.43 0.07 0.00 9 7 0.34 0.12 -0.00 -0.00 0.00 0.10 -0.21 0.08 -0.00 10 1 0.45 0.12 -0.00 -0.18 -0.08 0.15 -0.37 0.08 0.00 11 1 0.45 0.12 0.00 0.18 0.08 0.15 -0.37 0.08 -0.00 12 1 -0.04 0.11 0.00 -0.40 -0.16 -0.02 0.43 0.07 -0.00 13 1 -0.26 0.11 0.00 -0.15 -0.15 -0.21 0.02 0.08 -0.00 14 1 -0.05 0.21 0.00 -0.00 0.00 -0.24 -0.12 0.05 0.00 15 35 0.02 -0.14 -0.00 -0.00 -0.00 0.09 -0.07 -0.09 -0.00 4 5 6 A' A" A" Frequencies -- 339.5650 385.5022 412.7158 Red. masses -- 4.8710 2.6261 2.6405 Frc consts -- 0.3309 0.2299 0.2650 IR Inten -- 7.7976 0.2090 0.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.01 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.09 2 6 0.26 0.04 -0.03 -0.16 0.03 -0.02 0.13 0.05 0.05 3 6 -0.10 0.06 -0.02 0.13 0.02 -0.10 -0.10 0.04 -0.11 4 6 -0.14 0.10 0.00 -0.00 0.00 -0.09 0.00 0.00 -0.13 5 6 -0.10 0.06 0.02 -0.13 -0.02 -0.10 0.10 -0.04 -0.11 6 6 0.26 0.04 0.03 0.16 -0.03 -0.02 -0.13 -0.05 0.05 7 1 0.53 0.08 0.01 0.39 -0.08 0.01 -0.35 -0.15 0.11 8 1 -0.11 0.02 0.01 -0.19 -0.06 -0.13 0.13 -0.13 -0.17 9 7 0.08 0.12 -0.00 -0.00 0.00 0.16 0.00 0.00 0.16 10 1 0.19 0.12 0.00 0.22 -0.23 0.31 -0.19 -0.27 0.32 11 1 0.19 0.12 -0.00 -0.22 0.23 0.31 0.19 0.27 0.32 12 1 -0.11 0.02 -0.01 0.19 0.06 -0.13 -0.13 0.13 -0.17 13 1 0.53 0.08 -0.01 -0.39 0.08 0.01 0.35 0.15 0.11 14 1 0.05 -0.16 -0.00 -0.00 -0.00 0.17 0.00 -0.00 0.01 15 35 -0.09 -0.07 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 7 8 9 A' A' A" Frequencies -- 516.2274 560.7403 601.3127 Red. masses -- 3.0066 3.8838 6.5893 Frc consts -- 0.4721 0.7195 1.4038 IR Inten -- 20.8914 6.8606 2.5715 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.16 -0.00 0.24 0.20 -0.00 -0.00 -0.00 -0.14 2 6 -0.05 -0.05 -0.08 0.01 0.08 0.11 0.02 0.28 -0.22 3 6 -0.01 -0.02 -0.08 -0.02 0.06 0.10 -0.00 0.27 0.16 4 6 0.19 0.13 0.00 0.18 -0.13 0.00 -0.00 0.00 0.14 5 6 -0.01 -0.02 0.08 -0.02 0.06 -0.10 0.00 -0.27 0.16 6 6 -0.05 -0.05 0.08 0.01 0.08 -0.11 -0.02 -0.28 -0.22 7 1 -0.41 0.04 0.03 -0.27 -0.01 -0.05 -0.09 -0.16 -0.29 8 1 -0.37 -0.13 0.02 -0.40 0.19 -0.03 -0.03 -0.16 0.23 9 7 -0.03 0.15 0.00 -0.01 -0.17 0.00 -0.00 0.00 0.11 10 1 -0.20 0.15 0.00 -0.21 -0.18 -0.00 -0.07 -0.06 0.14 11 1 -0.20 0.15 -0.00 -0.21 -0.18 0.00 0.07 0.06 0.14 12 1 -0.37 -0.13 -0.02 -0.40 0.19 0.03 0.03 0.16 0.23 13 1 -0.41 0.04 -0.03 -0.27 -0.01 0.05 0.09 0.16 -0.29 14 1 0.17 -0.18 0.00 0.18 0.14 0.00 -0.00 -0.00 0.19 15 35 -0.01 -0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.00 10 11 12 A" A' A' Frequencies -- 629.5590 636.1388 759.2218 Red. masses -- 1.0631 1.2888 3.5561 Frc consts -- 0.2483 0.3073 1.2077 IR Inten -- 0.0037 156.5507 7.6346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.03 0.00 0.00 0.30 0.04 -0.00 2 6 0.04 0.01 0.00 -0.01 0.00 0.00 -0.15 -0.01 -0.01 3 6 -0.03 0.01 0.00 0.02 0.00 0.00 0.10 -0.01 -0.01 4 6 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.27 -0.00 -0.00 5 6 0.03 -0.01 0.00 0.02 0.00 -0.00 0.10 -0.01 0.01 6 6 -0.04 -0.01 0.00 -0.01 0.00 -0.00 -0.15 -0.01 0.01 7 1 0.06 -0.01 0.00 -0.07 0.00 -0.00 -0.09 -0.03 0.02 8 1 0.26 -0.01 0.00 -0.05 0.00 -0.00 0.51 -0.02 0.01 9 7 0.00 0.00 0.00 -0.14 -0.01 -0.00 0.06 0.00 -0.00 10 1 0.65 0.00 0.01 0.69 0.01 0.00 -0.01 0.00 -0.00 11 1 -0.65 -0.00 0.01 0.69 0.01 -0.00 -0.01 0.00 0.00 12 1 -0.26 0.01 0.00 -0.05 0.00 0.00 0.51 -0.02 -0.01 13 1 -0.06 0.01 0.00 -0.07 0.00 0.00 -0.09 -0.03 -0.02 14 1 -0.00 -0.00 -0.06 0.03 0.00 -0.00 0.44 0.18 -0.00 15 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 13 14 15 A" A' A' Frequencies -- 809.0263 810.5317 860.1519 Red. masses -- 1.2603 5.3994 1.9806 Frc consts -- 0.4860 2.0899 0.8634 IR Inten -- 0.2960 5.3626 65.3321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 0.05 0.00 0.05 0.07 -0.00 2 6 0.07 0.01 0.01 0.00 -0.15 0.26 -0.05 -0.02 -0.03 3 6 0.08 0.01 0.01 0.00 -0.08 0.23 -0.12 -0.02 -0.01 4 6 0.00 0.00 -0.01 -0.01 0.12 0.00 0.20 0.01 0.00 5 6 -0.08 -0.01 0.01 0.00 -0.08 -0.23 -0.12 -0.02 0.01 6 6 -0.07 -0.01 0.01 0.00 -0.15 -0.26 -0.05 -0.02 0.03 7 1 0.42 -0.01 0.02 -0.02 -0.36 -0.15 0.41 -0.07 0.07 8 1 0.49 -0.02 -0.00 0.00 -0.08 -0.24 0.50 -0.06 -0.01 9 7 -0.00 0.00 0.00 -0.00 0.27 0.00 -0.05 0.01 0.00 10 1 -0.25 -0.02 0.01 -0.01 0.30 -0.01 -0.01 0.01 0.00 11 1 0.25 0.02 0.01 -0.01 0.30 0.01 -0.01 0.01 -0.00 12 1 -0.49 0.02 -0.00 0.00 -0.08 0.24 0.50 -0.06 0.01 13 1 -0.42 0.01 0.02 -0.02 -0.36 0.15 0.41 -0.07 -0.07 14 1 -0.00 -0.00 -0.17 -0.05 -0.00 0.00 0.13 0.14 -0.00 15 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 17 18 A' A' A" Frequencies -- 908.0980 983.3265 1000.2146 Red. masses -- 3.1924 3.9915 1.3309 Frc consts -- 1.5511 2.2740 0.7845 IR Inten -- 9.6529 5.5296 0.6208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.35 0.00 0.00 -0.14 -0.00 -0.00 0.00 -0.05 2 6 0.03 -0.06 -0.14 -0.01 0.05 -0.20 0.07 -0.00 0.03 3 6 0.04 -0.10 -0.04 0.00 0.06 0.28 -0.08 0.02 0.03 4 6 -0.04 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.03 5 6 0.04 -0.10 0.04 0.00 0.06 -0.28 0.08 -0.02 0.03 6 6 0.03 -0.06 0.14 -0.01 0.05 0.20 -0.07 0.00 0.03 7 1 -0.06 -0.32 0.30 -0.02 -0.13 0.32 0.46 0.03 0.02 8 1 -0.30 -0.27 -0.06 0.01 -0.20 -0.45 -0.44 -0.07 -0.00 9 7 0.01 0.05 0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.02 10 1 0.00 0.05 0.00 0.00 -0.02 -0.01 0.02 -0.13 0.06 11 1 0.00 0.05 -0.00 0.00 -0.02 0.01 -0.02 0.13 0.06 12 1 -0.30 -0.27 0.06 0.01 -0.20 0.45 0.44 0.07 -0.00 13 1 -0.06 -0.32 -0.30 -0.02 -0.13 -0.32 -0.46 -0.03 0.02 14 1 -0.15 0.22 0.00 0.08 -0.07 0.00 -0.00 -0.00 -0.30 15 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 20 21 A' A" A' Frequencies -- 1018.0654 1028.7353 1092.0914 Red. masses -- 1.2310 1.6834 1.1540 Frc consts -- 0.7517 1.0497 0.8109 IR Inten -- 0.5360 1.6690 3.5181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 0.00 -0.00 0.10 -0.07 -0.03 -0.00 2 6 -0.08 0.00 0.01 0.06 0.02 -0.06 0.06 -0.00 0.00 3 6 0.06 0.00 0.00 -0.03 -0.03 -0.08 -0.02 -0.02 -0.00 4 6 0.01 0.00 -0.00 -0.00 0.00 0.10 0.00 0.00 0.00 5 6 0.06 0.00 -0.00 0.03 0.03 -0.08 -0.02 -0.02 0.00 6 6 -0.08 0.00 -0.01 -0.06 -0.02 -0.06 0.06 -0.00 -0.00 7 1 0.53 0.01 -0.01 0.25 -0.19 0.04 -0.17 0.01 -0.01 8 1 -0.39 0.01 0.00 -0.14 0.12 -0.04 0.03 -0.03 -0.00 9 7 0.00 0.00 -0.00 0.00 0.00 0.09 -0.00 0.01 0.00 10 1 -0.01 0.00 -0.00 -0.01 0.51 -0.22 0.00 0.01 0.00 11 1 -0.01 0.00 0.00 0.01 -0.51 -0.22 0.00 0.01 -0.00 12 1 -0.39 0.01 -0.00 0.14 -0.12 -0.04 0.03 -0.03 0.00 13 1 0.53 0.01 0.01 -0.25 0.19 0.04 -0.17 0.01 0.01 14 1 0.24 0.21 -0.00 0.00 0.00 0.25 0.69 0.68 -0.00 15 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 22 23 24 A" A" A' Frequencies -- 1092.4896 1197.3220 1228.0394 Red. masses -- 1.5366 1.0611 1.1083 Frc consts -- 1.0805 0.8963 0.9848 IR Inten -- 0.8060 2.1171 46.2836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.13 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 2 6 0.05 -0.00 -0.08 0.02 -0.03 0.01 0.00 -0.03 -0.02 3 6 -0.01 -0.05 0.03 -0.00 0.02 0.01 -0.00 0.05 -0.00 4 6 0.00 0.00 -0.03 -0.00 -0.00 -0.03 0.00 -0.02 0.00 5 6 0.01 0.05 0.03 0.00 -0.02 0.01 -0.00 0.05 0.00 6 6 -0.05 0.00 -0.08 -0.02 0.03 0.01 0.00 -0.03 0.02 7 1 0.13 0.03 -0.10 0.05 0.43 -0.23 -0.01 -0.41 0.24 8 1 -0.01 0.31 0.18 0.01 -0.32 -0.17 -0.00 0.45 0.25 9 7 -0.00 0.00 -0.08 -0.00 0.00 0.03 -0.00 0.02 -0.00 10 1 -0.00 -0.36 0.14 -0.00 0.10 -0.04 -0.00 0.04 -0.01 11 1 0.00 0.36 0.14 0.00 -0.10 -0.04 -0.00 0.04 0.01 12 1 0.01 -0.31 0.18 -0.01 0.32 -0.17 -0.00 0.45 -0.25 13 1 -0.13 -0.03 -0.10 -0.05 -0.43 -0.23 -0.01 -0.41 -0.24 14 1 0.00 0.00 0.59 0.00 0.00 0.47 0.04 0.00 -0.00 15 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A" A" A' Frequencies -- 1358.8940 1404.6444 1416.3907 Red. masses -- 1.4339 1.9269 1.6647 Frc consts -- 1.5600 2.2400 1.9676 IR Inten -- 7.2631 0.1456 3.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 -0.00 -0.00 0.17 -0.00 -0.04 -0.00 2 6 0.02 -0.03 0.02 -0.01 -0.06 -0.10 -0.00 0.02 0.08 3 6 -0.00 -0.04 0.01 0.00 -0.01 0.01 -0.00 0.07 -0.07 4 6 -0.00 0.00 0.07 0.00 0.00 0.15 -0.00 0.13 -0.00 5 6 0.00 0.04 0.01 -0.00 0.01 0.01 -0.00 0.07 0.07 6 6 -0.02 0.03 0.02 0.01 0.06 -0.10 -0.00 0.02 -0.08 7 1 0.03 -0.37 0.26 -0.01 -0.13 0.00 0.00 -0.45 0.19 8 1 0.01 -0.22 -0.15 -0.00 -0.48 -0.29 0.00 -0.37 -0.20 9 7 0.00 -0.00 -0.03 -0.00 -0.00 -0.05 0.00 -0.09 0.00 10 1 0.00 -0.12 0.04 0.00 -0.20 0.07 0.00 -0.23 0.08 11 1 -0.00 0.12 0.04 -0.00 0.20 0.07 0.00 -0.23 -0.08 12 1 -0.01 0.22 -0.15 0.00 0.48 -0.29 0.00 -0.37 0.20 13 1 -0.03 0.37 0.26 0.01 0.13 0.00 0.00 -0.45 -0.19 14 1 0.00 0.00 0.62 0.00 -0.00 -0.41 0.01 -0.03 0.00 15 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 29 30 A" A' A" Frequencies -- 1483.9743 1541.6124 1606.2919 Red. masses -- 3.9812 2.5491 5.7717 Frc consts -- 5.1655 3.5693 8.7742 IR Inten -- 44.3718 96.9192 18.2123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.00 0.05 0.00 -0.00 0.00 -0.04 2 6 0.01 0.00 0.10 0.00 -0.11 -0.04 -0.01 0.33 0.06 3 6 -0.00 0.12 -0.20 0.00 -0.01 0.05 0.00 -0.31 0.00 4 6 -0.00 0.00 0.36 -0.00 0.30 -0.00 -0.00 0.00 0.09 5 6 0.00 -0.12 -0.20 0.00 -0.01 -0.05 -0.00 0.31 0.00 6 6 -0.01 -0.00 0.10 0.00 -0.11 0.04 0.01 -0.33 0.06 7 1 0.01 0.38 -0.12 -0.00 0.23 -0.17 -0.01 0.19 -0.29 8 1 -0.00 0.28 0.02 -0.00 0.32 0.12 -0.00 -0.14 -0.31 9 7 0.00 -0.00 -0.09 0.00 -0.11 0.00 -0.00 -0.00 -0.05 10 1 0.01 -0.33 0.12 0.01 -0.44 0.19 0.00 -0.12 0.02 11 1 -0.01 0.33 0.12 0.01 -0.44 -0.19 -0.00 0.12 0.02 12 1 0.00 -0.28 0.02 -0.00 0.32 -0.12 0.00 0.14 -0.31 13 1 -0.01 -0.38 -0.12 -0.00 0.23 0.17 0.01 -0.19 -0.29 14 1 -0.00 -0.00 0.05 -0.00 0.06 -0.00 -0.00 -0.00 -0.23 15 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 32 33 A' A' A' Frequencies -- 1680.8851 1697.3516 3078.8322 Red. masses -- 2.8961 1.8705 1.0835 Frc consts -- 4.8210 3.1751 6.0512 IR Inten -- 26.8468 499.8651 19.1829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.00 -0.00 0.02 -0.00 0.06 -0.06 0.00 2 6 0.00 -0.19 -0.02 0.00 -0.07 -0.01 0.00 0.00 -0.00 3 6 -0.00 0.20 -0.03 -0.00 0.09 -0.01 0.00 0.00 -0.00 4 6 0.00 -0.03 -0.00 0.00 -0.15 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.20 0.03 -0.00 0.09 0.01 0.00 0.00 0.00 6 6 0.00 -0.19 0.02 0.00 -0.07 0.01 0.00 0.00 0.00 7 1 -0.00 0.12 -0.19 -0.00 0.06 -0.07 -0.00 -0.02 -0.02 8 1 -0.00 -0.13 -0.19 0.00 -0.07 -0.10 0.00 0.00 -0.00 9 7 0.00 -0.10 0.00 -0.00 0.15 -0.00 -0.00 0.00 -0.00 10 1 -0.01 0.45 -0.34 0.01 -0.52 0.41 -0.00 0.00 0.00 11 1 -0.01 0.45 0.34 0.01 -0.52 -0.41 -0.00 0.00 -0.00 12 1 -0.00 -0.13 0.19 0.00 -0.07 0.10 0.00 0.00 0.00 13 1 -0.00 0.12 0.19 -0.00 0.06 0.07 -0.00 -0.02 0.02 14 1 0.02 0.07 0.00 0.01 0.02 -0.00 -0.69 0.72 -0.00 15 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A' A" Frequencies -- 3181.4121 3182.0063 3200.0550 Red. masses -- 1.0895 1.0908 1.0953 Frc consts -- 6.4968 6.5073 6.6086 IR Inten -- 0.0840 0.3721 7.4887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.00 0.03 -0.05 3 6 -0.00 -0.03 -0.05 0.00 0.03 0.05 -0.00 -0.01 -0.02 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.03 -0.05 0.00 0.03 -0.05 0.00 0.01 -0.02 6 6 -0.00 0.01 0.02 -0.00 0.01 0.02 0.00 -0.03 -0.05 7 1 0.00 -0.12 -0.21 0.00 -0.13 -0.22 -0.00 0.34 0.57 8 1 -0.00 -0.34 0.57 -0.00 -0.34 0.56 -0.00 -0.13 0.21 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -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 -0.00 0.00 -0.00 0.00 12 1 0.00 0.34 0.57 -0.00 -0.34 -0.56 0.00 0.13 0.21 13 1 -0.00 0.12 -0.21 0.00 -0.13 0.22 0.00 -0.34 0.57 14 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 15 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 38 39 A' A' A" Frequencies -- 3201.5448 3541.1788 3651.5566 Red. masses -- 1.0976 1.0470 1.1059 Frc consts -- 6.6284 7.7352 8.6881 IR Inten -- 2.3299 291.1544 95.0289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.03 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.03 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 -0.00 0.33 0.56 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 -0.00 -0.13 0.22 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.00 -0.09 10 1 0.00 -0.00 -0.00 -0.01 0.36 0.61 -0.01 0.37 0.60 11 1 0.00 -0.00 0.00 -0.01 0.36 -0.61 0.01 -0.37 0.60 12 1 -0.00 -0.13 -0.22 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 0.33 -0.56 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -0.02 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 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 Atom 15 has atomic number 35 and mass 78.91834 Molecular mass: 171.97619 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 477.735278 2469.382846 2674.515986 X 0.376681 0.000000 0.926343 Y 0.926343 0.000000 -0.376681 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18130 0.03508 0.03238 Rotational constants (GHZ): 3.77770 0.73085 0.67479 Zero-point vibrational energy 314124.0 (Joules/Mol) 75.07744 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.56 250.66 265.55 488.56 554.65 (Kelvin) 593.81 742.74 806.78 865.15 905.79 915.26 1092.35 1164.01 1166.17 1237.57 1306.55 1414.79 1439.09 1464.77 1480.12 1571.28 1571.85 1722.68 1766.87 1955.15 2020.97 2037.87 2135.11 2218.04 2311.10 2418.42 2442.11 4429.75 4577.34 4578.20 4604.17 4606.31 5094.97 5253.78 Zero-point correction= 0.119644 (Hartree/Particle) Thermal correction to Energy= 0.126930 Thermal correction to Enthalpy= 0.127874 Thermal correction to Gibbs Free Energy= 0.086518 Sum of electronic and zero-point Energies= -2861.451083 Sum of electronic and thermal Energies= -2861.443797 Sum of electronic and thermal Enthalpies= -2861.442852 Sum of electronic and thermal Free Energies= -2861.484209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.650 27.572 87.042 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 29.535 Vibrational 77.872 21.611 16.172 Vibration 1 0.597 1.972 4.363 Vibration 2 0.627 1.874 2.390 Vibration 3 0.631 1.861 2.282 Vibration 4 0.719 1.596 1.214 Vibration 5 0.754 1.501 1.017 Vibration 6 0.776 1.443 0.917 Vibration 7 0.871 1.214 0.619 Vibration 8 0.916 1.116 0.522 Vibration 9 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.160221D-39 -39.795281 -91.632021 Total V=0 0.172531D+16 15.236867 35.084184 Vib (Bot) 0.284254D-53 -53.546294 -123.294898 Vib (Bot) 1 0.327958D+01 0.515818 1.187714 Vib (Bot) 2 0.115515D+01 0.062640 0.144233 Vib (Bot) 3 0.108648D+01 0.036023 0.082946 Vib (Bot) 4 0.546982D+00 -0.262027 -0.603340 Vib (Bot) 5 0.467200D+00 -0.330497 -0.760998 Vib (Bot) 6 0.427805D+00 -0.368754 -0.849088 Vib (Bot) 7 0.313759D+00 -0.503403 -1.159129 Vib (Bot) 8 0.276973D+00 -0.557562 -1.283834 Vib (Bot) 9 0.247987D+00 -0.605571 -1.394378 Vib (V=0) 0.306094D+02 1.485855 3.421307 Vib (V=0) 1 0.381747D+01 0.581776 1.339588 Vib (V=0) 2 0.175872D+01 0.245197 0.564587 Vib (V=0) 3 0.169601D+01 0.229429 0.528280 Vib (V=0) 4 0.124107D+01 0.093797 0.215976 Vib (V=0) 5 0.118431D+01 0.073464 0.169158 Vib (V=0) 6 0.115804D+01 0.063724 0.146729 Vib (V=0) 7 0.109029D+01 0.037543 0.086446 Vib (V=0) 8 0.107159D+01 0.030028 0.069143 Vib (V=0) 9 0.105812D+01 0.024535 0.056494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886454D+08 7.947656 18.300155 Rotational 0.635852D+06 5.803356 13.362721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010884 -0.000039850 -0.000003626 2 6 0.000013278 0.000005977 0.000005552 3 6 -0.000022496 0.000014506 -0.000013716 4 6 -0.000034154 -0.000026697 -0.000019178 5 6 -0.000021191 0.000014340 -0.000015810 6 6 0.000011264 0.000006233 0.000008782 7 1 0.000004566 -0.000009607 -0.000006684 8 1 0.000006199 0.000001562 -0.000002438 9 7 0.000055606 0.000014105 0.000033551 10 1 -0.000012117 -0.000000570 0.000020953 11 1 0.000013325 -0.000003805 -0.000019853 12 1 0.000000676 0.000002264 0.000006420 13 1 -0.000004634 -0.000008437 0.000008072 14 1 -0.000000174 0.000013646 -0.000001191 15 35 0.000000737 0.000016334 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055606 RMS 0.000016810 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066093 RMS 0.000010395 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 --- 0.00474 0.00972 0.01368 0.01525 0.01810 Eigenvalues --- 0.02007 0.02035 0.02144 0.02347 0.03122 Eigenvalues --- 0.03397 0.05084 0.09169 0.10422 0.11478 Eigenvalues --- 0.11665 0.11768 0.11994 0.12767 0.13343 Eigenvalues --- 0.14732 0.16607 0.19971 0.20871 0.22084 Eigenvalues --- 0.29019 0.29364 0.33813 0.35353 0.35637 Eigenvalues --- 0.35865 0.35922 0.36082 0.36143 0.46066 Eigenvalues --- 0.46207 0.49572 0.57609 0.59371 Angle between quadratic step and forces= 73.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054012 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.20D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79115 0.00001 0.00000 0.00001 0.00001 2.79115 R2 2.79115 0.00001 0.00000 0.00001 0.00001 2.79115 R3 2.06303 -0.00001 0.00000 -0.00008 -0.00008 2.06294 R4 3.79807 0.00001 0.00000 0.00033 0.00033 3.79840 R5 2.53953 -0.00001 0.00000 -0.00001 -0.00001 2.53952 R6 2.04664 0.00001 0.00000 0.00002 0.00002 2.04666 R7 2.72044 0.00001 0.00000 0.00002 0.00002 2.72046 R8 2.04749 0.00001 0.00000 0.00002 0.00002 2.04751 R9 2.72044 0.00001 0.00000 0.00002 0.00002 2.72046 R10 2.48833 0.00007 0.00000 0.00012 0.00012 2.48845 R11 2.53953 -0.00001 0.00000 -0.00001 -0.00001 2.53952 R12 2.04749 0.00001 0.00000 0.00002 0.00002 2.04751 R13 2.04664 0.00001 0.00000 0.00002 0.00002 2.04666 R14 1.91209 0.00002 0.00000 0.00004 0.00004 1.91213 R15 1.91209 0.00002 0.00000 0.00004 0.00004 1.91213 A1 2.01997 -0.00000 0.00000 -0.00001 -0.00001 2.01996 A2 1.94899 0.00000 0.00000 0.00030 0.00030 1.94929 A3 1.86913 -0.00000 0.00000 -0.00029 -0.00029 1.86884 A4 1.94899 0.00000 0.00000 0.00030 0.00030 1.94929 A5 1.86913 -0.00000 0.00000 -0.00029 -0.00029 1.86884 A6 1.78872 0.00000 0.00000 -0.00007 -0.00007 1.78865 A7 2.12980 0.00000 0.00000 -0.00000 -0.00000 2.12980 A8 2.04838 0.00000 0.00000 0.00005 0.00005 2.04843 A9 2.10499 -0.00001 0.00000 -0.00004 -0.00004 2.10495 A10 2.09357 0.00001 0.00000 0.00002 0.00002 2.09359 A11 2.11232 -0.00000 0.00000 -0.00001 -0.00001 2.11231 A12 2.07728 -0.00000 0.00000 -0.00001 -0.00001 2.07727 A13 2.09931 -0.00001 0.00000 -0.00004 -0.00004 2.09928 A14 2.09194 0.00001 0.00000 0.00002 0.00002 2.09195 A15 2.09194 0.00001 0.00000 0.00002 0.00002 2.09195 A16 2.09357 0.00001 0.00000 0.00002 0.00002 2.09359 A17 2.07728 -0.00000 0.00000 -0.00001 -0.00001 2.07727 A18 2.11232 -0.00000 0.00000 -0.00001 -0.00001 2.11231 A19 2.12980 0.00000 0.00000 -0.00000 -0.00000 2.12980 A20 2.04838 0.00000 0.00000 0.00005 0.00005 2.04843 A21 2.10499 -0.00001 0.00000 -0.00004 -0.00004 2.10495 A22 2.12149 -0.00001 0.00000 -0.00007 -0.00007 2.12141 A23 2.12149 -0.00001 0.00000 -0.00007 -0.00007 2.12141 A24 2.04020 0.00002 0.00000 0.00015 0.00015 2.04035 D1 0.02199 -0.00000 0.00000 0.00054 0.00054 0.02253 D2 -3.12441 -0.00000 0.00000 0.00045 0.00045 -3.12395 D3 2.27769 0.00001 0.00000 0.00124 0.00124 2.27893 D4 -0.86871 0.00001 0.00000 0.00115 0.00115 -0.86756 D5 -2.06045 0.00001 0.00000 0.00113 0.00113 -2.05931 D6 1.07634 0.00001 0.00000 0.00105 0.00105 1.07738 D7 -0.02199 0.00000 0.00000 -0.00054 -0.00054 -0.02253 D8 3.12441 0.00000 0.00000 -0.00045 -0.00045 3.12395 D9 -2.27769 -0.00001 0.00000 -0.00124 -0.00124 -2.27893 D10 0.86871 -0.00001 0.00000 -0.00115 -0.00115 0.86756 D11 2.06045 -0.00001 0.00000 -0.00113 -0.00113 2.05931 D12 -1.07634 -0.00001 0.00000 -0.00105 -0.00105 -1.07738 D13 -0.00345 -0.00000 0.00000 -0.00028 -0.00028 -0.00373 D14 3.13277 -0.00000 0.00000 -0.00021 -0.00021 3.13257 D15 -3.14007 -0.00000 0.00000 -0.00019 -0.00019 -3.14027 D16 -0.00385 -0.00000 0.00000 -0.00012 -0.00012 -0.00397 D17 -0.01657 0.00000 0.00000 -0.00002 -0.00002 -0.01659 D18 3.12432 -0.00000 0.00000 -0.00017 -0.00017 3.12415 D19 3.13028 0.00000 0.00000 -0.00009 -0.00009 3.13020 D20 -0.01201 -0.00000 0.00000 -0.00024 -0.00024 -0.01225 D21 0.01657 -0.00000 0.00000 0.00002 0.00002 0.01659 D22 -3.13028 -0.00000 0.00000 0.00009 0.00009 -3.13020 D23 -3.12432 0.00000 0.00000 0.00017 0.00017 -3.12415 D24 0.01201 0.00000 0.00000 0.00024 0.00024 0.01225 D25 -0.00278 0.00001 0.00000 0.00028 0.00028 -0.00250 D26 -3.13811 0.00000 0.00000 -0.00012 -0.00012 -3.13824 D27 3.13811 -0.00000 0.00000 0.00012 0.00012 3.13824 D28 0.00278 -0.00001 0.00000 -0.00028 -0.00028 0.00250 D29 0.00345 0.00000 0.00000 0.00028 0.00028 0.00373 D30 3.14007 0.00000 0.00000 0.00019 0.00019 3.14027 D31 -3.13277 0.00000 0.00000 0.00021 0.00021 -3.13257 D32 0.00385 0.00000 0.00000 0.00012 0.00012 0.00397 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002318 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-4.530059D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.477 -DE/DX = 0.0 ! ! R2 R(1,6) 1.477 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,15) 2.01 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3439 -DE/DX = 0.0 ! ! R6 R(2,13) 1.083 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4396 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0835 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4396 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3168 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3439 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.083 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0119 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.7354 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.6858 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.0765 -DE/DX = 0.0 ! ! A4 A(6,1,14) 111.6858 -DE/DX = 0.0 ! ! A5 A(6,1,15) 107.0765 -DE/DX = 0.0 ! ! A6 A(14,1,15) 102.4821 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0284 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.3664 -DE/DX = 0.0 ! ! A9 A(3,2,13) 120.6046 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9541 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.0267 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.0186 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2796 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.8602 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.8602 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9541 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.0186 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.0267 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.0284 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.3664 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.6046 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.548 -DE/DX = 0.0 ! ! A23 A(4,9,11) 121.548 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.9032 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.2911 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -178.9894 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 130.5729 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -49.7077 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -117.9899 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 61.7296 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2911 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 178.9894 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -130.5729 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 49.7077 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 117.9899 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -61.7296 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.2135 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 179.4829 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -179.924 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) -0.2276 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.9505 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 179.0004 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 179.3471 -DE/DX = 0.0 ! ! D20 D(12,3,4,9) -0.7021 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.9505 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -179.3471 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.0004 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.7021 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) -0.1434 -DE/DX = 0.0 ! ! D26 D(3,4,9,11) -179.8077 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 179.8077 -DE/DX = 0.0 ! ! D28 D(5,4,9,11) 0.1434 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.2135 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.924 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.4829 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) 0.2276 -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 0.350611D+01 0.891165D+01 0.297261D+02 x 0.258566D+01 0.657209D+01 0.219221D+02 y -0.160662D+01 -0.408362D+01 -0.136215D+02 z 0.173953D+01 0.442145D+01 0.147484D+02 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 0.985896D+02 0.146095D+02 0.162552D+02 aniso 0.777494D+02 0.115213D+02 0.128191D+02 xx 0.124303D+03 0.184198D+02 0.204948D+02 yx -0.200562D+02 -0.297203D+01 -0.330683D+01 yy 0.706563D+02 0.104702D+02 0.116497D+02 zx 0.274997D+02 0.407504D+01 0.453409D+01 zy -0.115460D+02 -0.171094D+01 -0.190368D+01 zz 0.100809D+03 0.149384D+02 0.166212D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01273238 -0.03686568 0.15194440 6 -2.05458113 1.29145188 1.51464051 6 -1.70746342 2.28330848 3.82655436 6 0.71130577 2.05953360 5.05140616 6 2.75263660 0.74291367 3.82655436 6 2.41366331 -0.25175579 1.51464051 1 3.93640677 -1.24396314 0.57362443 1 4.55081597 0.58032285 4.79212944 7 1.05846628 3.06471135 7.30104894 1 -0.34057670 4.00516823 8.20344581 1 2.73970279 2.94132515 8.20344581 1 -3.22271845 3.26508597 4.79212944 1 -3.86508945 1.45045721 0.57362443 1 -0.64318331 -1.86229002 -0.57361321 35 0.66395767 1.92244065 -3.03059287 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.350611D+01 0.891165D+01 0.297261D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.350611D+01 0.891165D+01 0.297261D+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 0.985896D+02 0.146095D+02 0.162552D+02 aniso 0.777494D+02 0.115213D+02 0.128191D+02 xx 0.810522D+02 0.120107D+02 0.133637D+02 yx -0.490975D+01 -0.727550D+00 -0.809508D+00 yy 0.685321D+02 0.101554D+02 0.112994D+02 zx 0.518988D+01 0.769060D+00 0.855695D+00 zy 0.150269D+02 0.222676D+01 0.247760D+01 zz 0.146184D+03 0.216623D+02 0.241026D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H7Br1N1(1+)\ESSELMAN\ 15-Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C6H7NBr(+1) para-bromoarenium cation aniline\\1,1\ C,0.0506019059,-0.0551369104,0.0359220259\C,0.0534393406,-0.0253621835 ,1.5126317687\C,1.1911374655,-0.0932771882,2.2246675241\C,2.4570720575 ,-0.2029804848,1.5480548581\C,2.5092524996,-0.2609212044,0.1105744308\ C,1.3739613335,-0.193312328,-0.6053217881\H,1.4010167479,-0.2344856901 ,-1.6872357563\H,3.4722922653,-0.3540963834,-0.3770873108\N,3.57207534 04,-0.2497305391,2.2469549973\H,3.5654274226,-0.2079489228,3.257906287 8\H,4.4757573894,-0.3237289327,1.7978498848\H,1.1749418631,-0.06190864 71,3.3075779061\H,-0.9045973413,0.0587530605,2.01068339\H,-0.663079563 ,-0.784955669,-0.3511775435\Br,-0.7292860276,1.6887747885,-0.588619237 4\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2861.5707263\RMSD=3.905e-09 \RMSF=1.681e-05\ZeroPoint=0.1196435\Thermal=0.1269298\ETot=-2861.44379 66\HTot=-2861.4428524\GTot=-2861.4842088\Dipole=2.5856575,-1.6066199,1 .7395327\DipoleDeriv=-0.0446912,-0.0710966,-0.0286306,-0.0831186,0.264 5061,-0.071984,-0.0276773,-0.0644884,-0.0018716,0.4343841,-0.0609308,0 .1044239,-0.0561227,-0.0650092,-0.0308023,0.4470273,-0.2098405,0.25446 14,-0.8805045,0.1694243,-0.1401703,0.0456319,-0.1002872,0.0125146,0.00 18742,0.0444608,0.0356682,1.5856734,-0.2025607,0.5752623,-0.0507481,0. 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THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 20 minutes 8.3 seconds. Elapsed time: 0 days 0 hours 20 minutes 12.3 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 15 09:17:21 2025.