Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198993/Gau-1556970.inp" -scrdir="/scratch/webmo-1704971/198993/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1556971. 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 24-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; ---------------------- C4H9Br n-butyl bromide ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 Br 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53232 B2 1.53767 B3 1.52069 B4 1.98423 B5 1.09088 B6 1.09088 B7 1.09705 B8 1.09705 B9 1.09893 B10 1.09893 B11 1.09557 B12 1.09655 B13 1.09655 A1 112.51452 A2 111.73776 A3 111.59642 A4 112.52151 A5 112.52151 A6 109.88812 A7 109.88812 A8 109.50521 A9 109.50521 A10 111.19128 A11 111.17094 A12 111.17094 D1 180. D2 180. D3 -62.09848 D4 62.09848 D5 -58.50684 D6 58.50684 D7 121.94517 D8 -121.94517 D9 180. D10 -59.93121 D11 59.93121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 estimate D2E/DX2 ! ! R2 R(1,12) 1.0956 estimate D2E/DX2 ! ! R3 R(1,13) 1.0966 estimate D2E/DX2 ! ! R4 R(1,14) 1.0966 estimate D2E/DX2 ! ! R5 R(2,3) 1.5377 estimate D2E/DX2 ! ! R6 R(2,10) 1.0989 estimate D2E/DX2 ! ! R7 R(2,11) 1.0989 estimate D2E/DX2 ! ! R8 R(3,4) 1.5207 estimate D2E/DX2 ! ! R9 R(3,8) 1.0971 estimate D2E/DX2 ! ! R10 R(3,9) 1.0971 estimate D2E/DX2 ! ! R11 R(4,5) 1.9842 estimate D2E/DX2 ! ! R12 R(4,6) 1.0909 estimate D2E/DX2 ! ! R13 R(4,7) 1.0909 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.1913 estimate D2E/DX2 ! ! A2 A(2,1,13) 111.1709 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.1709 estimate D2E/DX2 ! ! A4 A(12,1,13) 107.7629 estimate D2E/DX2 ! ! A5 A(12,1,14) 107.7629 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.6105 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.5145 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.5052 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.5052 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4435 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4435 estimate D2E/DX2 ! ! A12 A(10,2,11) 106.2329 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.7378 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.8881 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.8881 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.288 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.288 estimate D2E/DX2 ! ! A18 A(8,3,9) 106.6135 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.5964 estimate D2E/DX2 ! ! A20 A(3,4,6) 112.5215 estimate D2E/DX2 ! ! A21 A(3,4,7) 112.5215 estimate D2E/DX2 ! ! A22 A(5,4,6) 105.1258 estimate D2E/DX2 ! ! A23 A(5,4,7) 105.1258 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.443 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -58.0548 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 58.0548 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -59.9312 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 62.014 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 178.1236 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.9312 estimate D2E/DX2 ! ! D8 D(14,1,2,10) -178.1236 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -62.014 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -58.5068 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 58.5068 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 58.0198 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 179.513 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -63.4733 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -58.0198 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 63.4733 estimate D2E/DX2 ! ! D18 D(11,2,3,9) -179.513 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -62.0985 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 62.0985 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 58.1606 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 176.0622 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -59.7409 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -58.1606 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 59.7409 estimate D2E/DX2 ! ! D27 D(9,3,4,7) -176.0622 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532318 3 6 0 1.420471 0.000000 2.121118 4 6 0 1.399856 0.000000 3.641666 5 35 0 3.234724 0.000000 4.396940 6 1 0 0.922686 0.890543 4.053075 7 1 0 0.922686 -0.890543 4.053075 8 1 0 1.971588 -0.879668 1.766181 9 1 0 1.971588 0.879668 1.766181 10 1 0 -0.548085 0.878990 1.899243 11 1 0 -0.548085 -0.878990 1.899243 12 1 0 -1.021483 0.000000 -0.396028 13 1 0 0.512335 0.884935 -0.396022 14 1 0 0.512335 -0.884935 -0.396022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532318 0.000000 3 C 2.552818 1.537668 0.000000 4 C 3.901452 2.531590 1.520688 0.000000 5 Br 5.458619 4.320821 2.910478 1.984233 0.000000 6 H 4.251097 2.828185 2.184792 1.090878 2.501365 7 H 4.251097 2.828185 2.184792 1.090878 2.501365 8 H 2.789331 2.171558 1.097053 2.148986 3.047986 9 H 2.789331 2.171558 1.097053 2.148986 3.047986 10 H 2.163364 1.098934 2.167271 2.757378 4.617440 11 H 2.163364 1.098934 2.167271 2.757378 4.617440 12 H 1.095567 2.182188 3.507016 4.708063 6.409980 13 H 1.096554 2.182680 2.818477 4.227734 5.582741 14 H 1.096554 2.182680 2.818477 4.227734 5.582741 6 7 8 9 10 6 H 0.000000 7 H 1.781086 0.000000 8 H 3.076317 2.515988 0.000000 9 H 2.515988 3.076317 1.759336 0.000000 10 H 2.608120 3.151730 3.075603 2.523184 0.000000 11 H 3.151730 2.608120 2.523184 3.075603 1.757980 12 H 4.936332 4.936332 3.795713 3.795713 2.502998 13 H 4.467984 4.807824 3.149343 2.608557 2.528393 14 H 4.807824 4.467984 2.608557 3.149343 3.082883 11 12 13 14 11 H 0.000000 12 H 2.502998 0.000000 13 H 3.082883 1.770793 0.000000 14 H 2.528393 1.770793 1.769870 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 3.642457 -0.613059 -0.000000 2 6 0 2.504101 0.412681 -0.000000 3 6 0 1.115813 -0.248439 -0.000000 4 6 0 0.000000 0.784738 -0.000000 5 35 0 -1.789360 -0.072799 0.000000 6 1 0 0.013785 1.414625 0.890543 7 1 0 0.013785 1.414625 -0.890543 8 1 0 1.010575 -0.895459 -0.879668 9 1 0 1.010575 -0.895459 0.879668 10 1 0 2.598403 1.065474 0.878990 11 1 0 2.598403 1.065474 -0.878990 12 1 0 4.620451 -0.119305 -0.000000 13 1 0 3.593702 -1.258771 0.884935 14 1 0 3.593702 -1.258771 -0.884935 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7033807 0.8976542 0.8674630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 73 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 73 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 307.6801556867 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 215 RedAO= T EigKep= 1.98D-05 NBF= 142 73 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 142 73 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") 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') 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. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -2732.04983233 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -482.80230 -62.45672 -56.27647 -56.27263 -56.27260 Alpha occ. eigenvalues -- -10.22927 -10.18380 -10.18177 -10.16936 -8.67537 Alpha occ. eigenvalues -- -6.50626 -6.49394 -6.49385 -2.61652 -2.61303 Alpha occ. eigenvalues -- -2.61294 -2.60316 -2.60315 -0.83027 -0.78259 Alpha occ. eigenvalues -- -0.71611 -0.63309 -0.59728 -0.49565 -0.44888 Alpha occ. eigenvalues -- -0.44325 -0.42459 -0.38798 -0.37867 -0.36018 Alpha occ. eigenvalues -- -0.34417 -0.34106 -0.27762 -0.27759 Alpha virt. eigenvalues -- -0.02150 0.00266 0.01348 0.02290 0.02560 Alpha virt. eigenvalues -- 0.04340 0.05341 0.05721 0.06258 0.06537 Alpha virt. eigenvalues -- 0.07186 0.08123 0.08892 0.09090 0.10311 Alpha virt. eigenvalues -- 0.11115 0.12568 0.14617 0.15174 0.16208 Alpha virt. eigenvalues -- 0.17000 0.17115 0.17918 0.18705 0.19461 Alpha virt. eigenvalues -- 0.21439 0.22100 0.22492 0.24507 0.25454 Alpha virt. eigenvalues -- 0.26344 0.26716 0.29928 0.33154 0.35345 Alpha virt. eigenvalues -- 0.35382 0.36941 0.38295 0.38970 0.40261 Alpha virt. eigenvalues -- 0.41467 0.43205 0.43481 0.46401 0.48332 Alpha virt. eigenvalues -- 0.48996 0.50604 0.52036 0.54498 0.55159 Alpha virt. eigenvalues -- 0.55921 0.58315 0.59207 0.60742 0.61206 Alpha virt. eigenvalues -- 0.62576 0.65102 0.66122 0.68065 0.69297 Alpha virt. eigenvalues -- 0.71283 0.72197 0.74371 0.77627 0.78314 Alpha virt. eigenvalues -- 0.85991 0.86570 0.88135 0.88144 0.88823 Alpha virt. eigenvalues -- 0.93853 0.96897 0.98686 1.03035 1.05526 Alpha virt. eigenvalues -- 1.08083 1.18803 1.19399 1.20662 1.21969 Alpha virt. eigenvalues -- 1.23350 1.24667 1.30055 1.32740 1.36067 Alpha virt. eigenvalues -- 1.38492 1.45945 1.46175 1.61868 1.67954 Alpha virt. eigenvalues -- 1.68887 1.72366 1.73264 1.79837 1.80022 Alpha virt. eigenvalues -- 1.84455 1.85881 1.87341 1.90882 1.91319 Alpha virt. eigenvalues -- 1.94236 1.96644 2.00377 2.04230 2.09577 Alpha virt. eigenvalues -- 2.10336 2.14607 2.15728 2.18032 2.19323 Alpha virt. eigenvalues -- 2.20695 2.25688 2.29674 2.30085 2.32304 Alpha virt. eigenvalues -- 2.32722 2.36433 2.37346 2.43256 2.43364 Alpha virt. eigenvalues -- 2.47147 2.54697 2.62309 2.65515 2.67042 Alpha virt. eigenvalues -- 2.68579 2.69931 2.77563 2.82695 2.85627 Alpha virt. eigenvalues -- 2.89968 2.94283 3.04146 3.12619 3.20434 Alpha virt. eigenvalues -- 3.22941 3.23120 3.26834 3.29294 3.32852 Alpha virt. eigenvalues -- 3.37036 3.37194 3.44377 3.46654 3.49279 Alpha virt. eigenvalues -- 3.54196 3.55915 3.56076 3.57146 3.58217 Alpha virt. eigenvalues -- 3.61269 3.61766 3.65154 3.77417 3.95249 Alpha virt. eigenvalues -- 4.15817 4.20127 4.21075 4.22383 4.28388 Alpha virt. eigenvalues -- 4.35109 4.45407 4.49731 6.20954 6.23038 Alpha virt. eigenvalues -- 6.27759 6.31131 6.35873 6.79894 7.57234 Alpha virt. eigenvalues -- 7.59790 7.73287 23.83243 23.88452 23.95562 Alpha virt. eigenvalues -- 24.02604 48.01351 289.78158 289.80684 289.97906 Alpha virt. eigenvalues -- 1020.82409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.229458 0.087917 0.071850 -0.085421 -0.000636 -0.000234 2 C 0.087917 5.243225 0.013873 0.156831 -0.008130 -0.012910 3 C 0.071850 0.013873 5.380554 -0.027268 -0.027385 -0.042947 4 C -0.085421 0.156831 -0.027268 5.312634 0.243470 0.425564 5 Br -0.000636 -0.008130 -0.027385 0.243470 34.951673 -0.039162 6 H -0.000234 -0.012910 -0.042947 0.425564 -0.039162 0.560697 7 H -0.000234 -0.012910 -0.042947 0.425564 -0.039162 -0.043248 8 H -0.003657 -0.058161 0.446632 -0.045865 0.000981 0.007810 9 H -0.003657 -0.058161 0.446632 -0.045865 0.000981 -0.008508 10 H -0.034981 0.428117 -0.047369 -0.009326 0.000617 0.003962 11 H -0.034981 0.428117 -0.047369 -0.009326 0.000617 -0.000445 12 H 0.403066 -0.045837 0.020814 -0.000666 0.000040 -0.000005 13 H 0.426269 -0.040817 -0.017073 0.000616 0.000116 0.000067 14 H 0.426269 -0.040817 -0.017073 0.000616 0.000116 -0.000012 7 8 9 10 11 12 1 C -0.000234 -0.003657 -0.003657 -0.034981 -0.034981 0.403066 2 C -0.012910 -0.058161 -0.058161 0.428117 0.428117 -0.045837 3 C -0.042947 0.446632 0.446632 -0.047369 -0.047369 0.020814 4 C 0.425564 -0.045865 -0.045865 -0.009326 -0.009326 -0.000666 5 Br -0.039162 0.000981 0.000981 0.000617 0.000617 0.000040 6 H -0.043248 0.007810 -0.008508 0.003962 -0.000445 -0.000005 7 H 0.560697 -0.008508 0.007810 -0.000445 0.003962 -0.000005 8 H -0.008508 0.579441 -0.040876 0.008169 -0.008266 -0.000194 9 H 0.007810 -0.040876 0.579441 -0.008266 0.008169 -0.000194 10 H -0.000445 0.008169 -0.008266 0.607254 -0.046521 -0.004964 11 H 0.003962 -0.008266 0.008169 -0.046521 0.607254 -0.004964 12 H -0.000005 -0.000194 -0.000194 -0.004964 -0.004964 0.571791 13 H -0.000012 -0.000254 0.003797 -0.007620 0.007929 -0.028757 14 H 0.000067 0.003797 -0.000254 0.007929 -0.007620 -0.028757 13 14 1 C 0.426269 0.426269 2 C -0.040817 -0.040817 3 C -0.017073 -0.017073 4 C 0.000616 0.000616 5 Br 0.000116 0.000116 6 H 0.000067 -0.000012 7 H -0.000012 0.000067 8 H -0.000254 0.003797 9 H 0.003797 -0.000254 10 H -0.007620 0.007929 11 H 0.007929 -0.007620 12 H -0.028757 -0.028757 13 H 0.572956 -0.035126 14 H -0.035126 0.572956 Mulliken charges: 1 1 C -0.481027 2 C -0.080337 3 C -0.110924 4 C -0.341559 5 Br -0.084136 6 H 0.149370 7 H 0.149370 8 H 0.118950 9 H 0.118950 10 H 0.103445 11 H 0.103445 12 H 0.118634 13 H 0.117909 14 H 0.117909 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.126576 2 C 0.126553 3 C 0.126977 4 C -0.042818 5 Br -0.084136 Electronic spatial extent (au): = 1261.5544 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3602 Y= 0.7348 Z= -0.0000 Tot= 2.4719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6919 YY= -45.6533 ZZ= -45.7208 XY= 0.6204 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3366 YY= 0.7020 ZZ= 0.6346 XY= 0.6204 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.5870 YYY= -0.2468 ZZZ= -0.0000 XYY= -18.7950 XXY= -2.5062 XXZ= -0.0000 XZZ= -16.3262 YZZ= 0.2560 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1339.5842 YYYY= -146.9828 ZZZZ= -82.1453 XXXY= 50.7264 XXXZ= 0.0000 YYYX= 30.4512 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -253.8580 XXZZ= -242.6517 YYZZ= -34.1278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.7411 N-N= 3.076801556867D+02 E-N=-7.134115174805D+03 KE= 2.728381237229D+03 Symmetry A' KE= 2.344012852087D+03 Symmetry A" KE= 3.843683851421D+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 -0.000024683 -0.000000000 -0.000812689 2 6 -0.000571958 -0.000000000 0.000613688 3 6 0.000760573 -0.000000000 0.000644665 4 6 -0.002761775 0.000000000 -0.001508020 5 35 0.000478779 -0.000000000 0.000830108 6 1 0.001280707 -0.001845811 -0.000803793 7 1 0.001280707 0.001845811 -0.000803793 8 1 -0.001361078 0.001680277 0.000484647 9 1 -0.001361078 -0.001680277 0.000484647 10 1 0.001165726 -0.001747450 -0.000758870 11 1 0.001165726 0.001747450 -0.000758870 12 1 0.002066748 0.000000000 0.000766967 13 1 -0.001059198 -0.001743142 0.000810657 14 1 -0.001059198 0.001743142 0.000810657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761775 RMS 0.001183804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369995 RMS 0.000972375 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00338 0.00492 0.03480 0.03624 Eigenvalues --- 0.04782 0.04858 0.05467 0.05477 0.05492 Eigenvalues --- 0.05555 0.08200 0.08297 0.12100 0.12184 Eigenvalues --- 0.14685 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21887 0.21890 0.22203 0.28726 Eigenvalues --- 0.29210 0.30300 0.33800 0.33800 0.34010 Eigenvalues --- 0.34010 0.34066 0.34066 0.34177 0.34711 Eigenvalues --- 0.34711 RFO step: Lambda=-1.93100266D-04 EMin= 2.67670605D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00543281 RMS(Int)= 0.00001361 Iteration 2 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 ClnCor: largest displacement from symmetrization is 2.13D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89566 -0.00158 0.00000 -0.00539 -0.00539 2.89027 R2 2.07032 -0.00220 0.00000 -0.00645 -0.00645 2.06387 R3 2.07219 -0.00219 0.00000 -0.00644 -0.00644 2.06575 R4 2.07219 -0.00219 0.00000 -0.00644 -0.00644 2.06575 R5 2.90577 -0.00181 0.00000 -0.00631 -0.00631 2.89946 R6 2.07668 -0.00223 0.00000 -0.00660 -0.00660 2.07008 R7 2.07668 -0.00223 0.00000 -0.00660 -0.00660 2.07008 R8 2.87368 -0.00229 0.00000 -0.00755 -0.00755 2.86614 R9 2.07313 -0.00219 0.00000 -0.00643 -0.00643 2.06670 R10 2.07313 -0.00219 0.00000 -0.00643 -0.00643 2.06670 R11 3.74966 0.00076 0.00000 0.00516 0.00516 3.75481 R12 2.06146 -0.00237 0.00000 -0.00682 -0.00682 2.05464 R13 2.06146 -0.00237 0.00000 -0.00682 -0.00682 2.05464 A1 1.94065 0.00005 0.00000 0.00021 0.00021 1.94086 A2 1.94030 -0.00003 0.00000 -0.00012 -0.00012 1.94017 A3 1.94030 -0.00003 0.00000 -0.00012 -0.00012 1.94017 A4 1.88082 -0.00002 0.00000 -0.00020 -0.00020 1.88062 A5 1.88082 -0.00002 0.00000 -0.00020 -0.00020 1.88062 A6 1.87816 0.00005 0.00000 0.00044 0.00044 1.87860 A7 1.96375 0.00014 0.00000 0.00056 0.00056 1.96431 A8 1.91123 -0.00004 0.00000 -0.00015 -0.00015 1.91108 A9 1.91123 -0.00004 0.00000 -0.00015 -0.00015 1.91108 A10 1.91015 -0.00006 0.00000 -0.00040 -0.00040 1.90974 A11 1.91015 -0.00006 0.00000 -0.00040 -0.00040 1.90974 A12 1.85411 0.00006 0.00000 0.00055 0.00055 1.85466 A13 1.95019 -0.00035 0.00000 -0.00200 -0.00200 1.94819 A14 1.91791 -0.00011 0.00000 -0.00219 -0.00218 1.91573 A15 1.91791 -0.00011 0.00000 -0.00219 -0.00218 1.91573 A16 1.90744 0.00028 0.00000 0.00253 0.00252 1.90996 A17 1.90744 0.00028 0.00000 0.00253 0.00252 1.90996 A18 1.86076 0.00002 0.00000 0.00154 0.00153 1.86229 A19 1.94772 0.00146 0.00000 0.00646 0.00646 1.95418 A20 1.96387 -0.00012 0.00000 -0.00028 -0.00028 1.96359 A21 1.96387 -0.00012 0.00000 -0.00028 -0.00028 1.96359 A22 1.83479 -0.00069 0.00000 -0.00340 -0.00340 1.83139 A23 1.83479 -0.00069 0.00000 -0.00340 -0.00340 1.83139 A24 1.91014 0.00008 0.00000 0.00051 0.00051 1.91065 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01325 -0.00001 0.00000 -0.00024 -0.00024 -1.01349 D3 1.01325 0.00001 0.00000 0.00024 0.00024 1.01349 D4 -1.04600 -0.00001 0.00000 -0.00019 -0.00019 -1.04619 D5 1.08235 -0.00002 0.00000 -0.00044 -0.00044 1.08191 D6 3.10884 0.00000 0.00000 0.00005 0.00005 3.10889 D7 1.04600 0.00001 0.00000 0.00019 0.00019 1.04619 D8 -3.10884 -0.00000 0.00000 -0.00005 -0.00005 -3.10889 D9 -1.08235 0.00002 0.00000 0.00044 0.00044 -1.08191 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02114 0.00005 0.00000 0.00036 0.00036 -1.02078 D12 1.02114 -0.00005 0.00000 -0.00036 -0.00036 1.02078 D13 1.01264 -0.00000 0.00000 0.00010 0.00010 1.01274 D14 3.13309 0.00005 0.00000 0.00045 0.00045 3.13355 D15 -1.10782 -0.00006 0.00000 -0.00026 -0.00026 -1.10807 D16 -1.01264 0.00000 0.00000 -0.00010 -0.00010 -1.01274 D17 1.10782 0.00006 0.00000 0.00026 0.00026 1.10807 D18 -3.13309 -0.00005 0.00000 -0.00045 -0.00045 -3.13355 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.08382 0.00004 0.00000 -0.00012 -0.00012 -1.08395 D21 1.08382 -0.00004 0.00000 0.00012 0.00012 1.08395 D22 1.01509 0.00017 0.00000 0.00235 0.00235 1.01744 D23 3.07286 0.00021 0.00000 0.00222 0.00223 3.07509 D24 -1.04268 0.00013 0.00000 0.00247 0.00247 -1.04020 D25 -1.01509 -0.00017 0.00000 -0.00235 -0.00235 -1.01744 D26 1.04268 -0.00013 0.00000 -0.00247 -0.00247 1.04020 D27 -3.07286 -0.00021 0.00000 -0.00222 -0.00223 -3.07509 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016699 0.001800 NO RMS Displacement 0.005437 0.001200 NO Predicted change in Energy=-9.662284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 -0.000000 0.003740 2 6 0 0.002736 0.000000 1.533204 3 6 0 1.420722 -0.000000 2.119281 4 6 0 1.398671 0.000000 3.635815 5 35 0 3.230385 -0.000000 4.405776 6 1 0 0.922738 0.887755 4.045116 7 1 0 0.922738 -0.887755 4.045116 8 1 0 1.967973 -0.877439 1.763347 9 1 0 1.967973 0.877439 1.763347 10 1 0 -0.542844 0.876375 1.899672 11 1 0 -0.542844 -0.876375 1.899672 12 1 0 -1.018527 0.000000 -0.389656 13 1 0 0.510289 0.882328 -0.391732 14 1 0 0.510289 -0.882328 -0.391732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529466 0.000000 3 C 2.548149 1.534331 0.000000 4 C 3.891961 2.523808 1.516694 0.000000 5 Br 5.459969 4.320809 2.915980 1.986962 0.000000 6 H 4.239303 2.818548 2.178288 1.087267 2.498684 7 H 4.239303 2.818548 2.178288 1.087267 2.498684 8 H 2.781688 2.164491 1.093651 2.144794 3.057125 9 H 2.781688 2.164491 1.093651 2.144794 3.057125 10 H 2.158150 1.095440 2.161447 2.748037 4.613659 11 H 2.158150 1.095440 2.161447 2.748037 4.613659 12 H 1.092155 2.177239 3.499243 4.695451 6.406983 13 H 1.093148 2.177497 2.812930 4.217684 5.585115 14 H 1.093148 2.177497 2.812930 4.217684 5.585115 6 7 8 9 10 6 H 0.000000 7 H 1.775511 0.000000 8 H 3.068371 2.509799 0.000000 9 H 2.509799 3.068371 1.754878 0.000000 10 H 2.598267 3.140544 3.065722 2.514516 0.000000 11 H 3.140544 2.598267 2.514516 3.065722 1.752750 12 H 4.921770 4.921770 3.784773 3.784773 2.497064 13 H 4.455981 4.794677 3.141018 2.601775 2.521836 14 H 4.794677 4.455981 2.601775 3.141018 3.074517 11 12 13 14 11 H 0.000000 12 H 2.497064 0.000000 13 H 3.074517 1.765158 0.000000 14 H 2.521836 1.765158 1.764656 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 3.646555 -0.582717 -0.000000 2 6 0 2.499663 0.429166 0.000000 3 6 0 1.120991 -0.244208 -0.000000 4 6 0 -0.000000 0.777429 0.000000 5 35 0 -1.790579 -0.083876 0.000000 6 1 0 0.008946 1.405091 0.887755 7 1 0 0.008946 1.405091 -0.887755 8 1 0 1.024814 -0.889903 -0.877439 9 1 0 1.024814 -0.889903 0.877439 10 1 0 2.586845 1.080591 0.876375 11 1 0 2.586845 1.080591 -0.876375 12 1 0 4.616403 -0.080524 -0.000000 13 1 0 3.604693 -1.226702 0.882328 14 1 0 3.604693 -1.226702 -0.882328 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8739734 0.8969858 0.8672450 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 73 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 73 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 307.8328875850 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 215 RedAO= T EigKep= 1.95D-05 NBF= 142 73 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 142 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198993/Gau-1556971.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003543 Ang= -0.41 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") 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') 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) = -2732.04993266 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0013 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 -0.000008644 0.000000000 -0.000088223 2 6 -0.000273656 -0.000000000 0.000090779 3 6 0.000531807 -0.000000000 0.000617307 4 6 -0.000649325 0.000000000 -0.000822827 5 35 0.000080142 0.000000000 0.000225646 6 1 0.000230226 0.000044249 0.000114398 7 1 0.000230226 -0.000044249 0.000114398 8 1 -0.000032661 0.000014883 -0.000084899 9 1 -0.000032661 -0.000014883 -0.000084899 10 1 -0.000028092 -0.000019657 -0.000010373 11 1 -0.000028092 0.000019657 -0.000010373 12 1 0.000006663 0.000000000 -0.000017054 13 1 -0.000012967 -0.000003797 -0.000021939 14 1 -0.000012967 0.000003797 -0.000021939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822827 RMS 0.000221907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366169 RMS 0.000109462 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.00D-04 DEPred=-9.66D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7627D-02 Trust test= 1.04D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00268 0.00338 0.00492 0.03478 0.03638 Eigenvalues --- 0.04784 0.04861 0.05461 0.05467 0.05479 Eigenvalues --- 0.05519 0.08091 0.08303 0.12083 0.12187 Eigenvalues --- 0.14530 0.15916 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.21069 0.21893 0.21976 0.28857 Eigenvalues --- 0.29417 0.29875 0.33800 0.33860 0.34010 Eigenvalues --- 0.34037 0.34066 0.34149 0.34514 0.34711 Eigenvalues --- 0.35868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.70442420D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09156 -0.09156 Iteration 1 RMS(Cart)= 0.00112790 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 ClnCor: largest displacement from symmetrization is 1.06D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89027 0.00015 -0.00049 0.00090 0.00041 2.89068 R2 2.06387 -0.00000 -0.00059 0.00044 -0.00015 2.06372 R3 2.06575 -0.00000 -0.00059 0.00044 -0.00015 2.06560 R4 2.06575 -0.00000 -0.00059 0.00044 -0.00015 2.06560 R5 2.89946 0.00036 -0.00058 0.00173 0.00115 2.90062 R6 2.07008 -0.00001 -0.00060 0.00044 -0.00017 2.06991 R7 2.07008 -0.00001 -0.00060 0.00044 -0.00017 2.06991 R8 2.86614 -0.00037 -0.00069 -0.00073 -0.00143 2.86471 R9 2.06670 -0.00000 -0.00059 0.00044 -0.00015 2.06655 R10 2.06670 -0.00000 -0.00059 0.00044 -0.00015 2.06655 R11 3.75481 0.00016 0.00047 0.00078 0.00126 3.75607 R12 2.05464 -0.00002 -0.00062 0.00040 -0.00022 2.05442 R13 2.05464 -0.00002 -0.00062 0.00040 -0.00022 2.05442 A1 1.94086 0.00001 0.00002 0.00003 0.00005 1.94091 A2 1.94017 0.00003 -0.00001 0.00020 0.00018 1.94036 A3 1.94017 0.00003 -0.00001 0.00020 0.00018 1.94036 A4 1.88062 -0.00002 -0.00002 -0.00018 -0.00020 1.88042 A5 1.88062 -0.00002 -0.00002 -0.00018 -0.00020 1.88042 A6 1.87860 -0.00002 0.00004 -0.00009 -0.00005 1.87855 A7 1.96431 0.00004 0.00005 0.00024 0.00029 1.96460 A8 1.91108 -0.00002 -0.00001 -0.00017 -0.00018 1.91089 A9 1.91108 -0.00002 -0.00001 -0.00017 -0.00018 1.91089 A10 1.90974 0.00001 -0.00004 0.00021 0.00017 1.90992 A11 1.90974 0.00001 -0.00004 0.00021 0.00017 1.90992 A12 1.85466 -0.00001 0.00005 -0.00036 -0.00031 1.85435 A13 1.94819 -0.00023 -0.00018 -0.00100 -0.00118 1.94701 A14 1.91573 0.00002 -0.00020 -0.00019 -0.00039 1.91533 A15 1.91573 0.00002 -0.00020 -0.00019 -0.00039 1.91533 A16 1.90996 0.00012 0.00023 0.00080 0.00103 1.91099 A17 1.90996 0.00012 0.00023 0.00080 0.00103 1.91099 A18 1.86229 -0.00005 0.00014 -0.00017 -0.00003 1.86226 A19 1.95418 0.00035 0.00059 0.00070 0.00129 1.95547 A20 1.96359 0.00010 -0.00003 0.00109 0.00106 1.96465 A21 1.96359 0.00010 -0.00003 0.00109 0.00106 1.96465 A22 1.83139 -0.00030 -0.00031 -0.00214 -0.00245 1.82894 A23 1.83139 -0.00030 -0.00031 -0.00214 -0.00245 1.82894 A24 1.91065 -0.00001 0.00005 0.00100 0.00104 1.91169 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.01349 0.00002 -0.00002 0.00031 0.00029 -1.01320 D3 1.01349 -0.00002 0.00002 -0.00031 -0.00029 1.01320 D4 -1.04619 -0.00000 -0.00002 -0.00007 -0.00009 -1.04628 D5 1.08191 0.00001 -0.00004 0.00024 0.00020 1.08211 D6 3.10889 -0.00002 0.00000 -0.00039 -0.00038 3.10851 D7 1.04619 0.00000 0.00002 0.00007 0.00009 1.04628 D8 -3.10889 0.00002 -0.00000 0.00039 0.00038 -3.10851 D9 -1.08191 -0.00001 0.00004 -0.00024 -0.00020 -1.08211 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 -1.02078 0.00002 0.00003 0.00021 0.00025 -1.02053 D12 1.02078 -0.00002 -0.00003 -0.00021 -0.00025 1.02053 D13 1.01274 -0.00000 0.00001 -0.00010 -0.00009 1.01265 D14 3.13355 0.00002 0.00004 0.00012 0.00016 3.13371 D15 -1.10807 -0.00002 -0.00002 -0.00031 -0.00033 -1.10841 D16 -1.01274 0.00000 -0.00001 0.00010 0.00009 -1.01265 D17 1.10807 0.00002 0.00002 0.00031 0.00033 1.10841 D18 -3.13355 -0.00002 -0.00004 -0.00012 -0.00016 -3.13371 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 -1.08395 -0.00007 -0.00001 -0.00152 -0.00153 -1.08547 D21 1.08395 0.00007 0.00001 0.00152 0.00153 1.08547 D22 1.01744 0.00004 0.00022 0.00036 0.00057 1.01802 D23 3.07509 -0.00003 0.00020 -0.00116 -0.00095 3.07414 D24 -1.04020 0.00011 0.00023 0.00187 0.00210 -1.03810 D25 -1.01744 -0.00004 -0.00022 -0.00036 -0.00057 -1.01802 D26 1.04020 -0.00011 -0.00023 -0.00187 -0.00210 1.03810 D27 -3.07509 0.00003 -0.00020 0.00116 0.00095 -3.07414 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.006533 0.001800 NO RMS Displacement 0.001129 0.001200 YES Predicted change in Energy=-2.353485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000207 -0.000000 0.003568 2 6 0 0.003046 0.000000 1.533246 3 6 0 1.421744 -0.000000 2.119196 4 6 0 1.398297 0.000000 3.634954 5 35 0 3.228912 -0.000000 4.409233 6 1 0 0.923582 0.887986 4.044857 7 1 0 0.923582 -0.887986 4.044857 8 1 0 1.968602 -0.877367 1.762724 9 1 0 1.968602 0.877367 1.762724 10 1 0 -0.542580 0.876202 1.899792 11 1 0 -0.542580 -0.876202 1.899792 12 1 0 -1.019171 0.000000 -0.389296 13 1 0 0.509393 0.882248 -0.392341 14 1 0 0.509393 -0.882248 -0.392341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529681 0.000000 3 C 2.549084 1.534941 0.000000 4 C 3.891373 2.522678 1.515940 0.000000 5 Br 5.462335 4.321750 2.917213 1.987626 0.000000 6 H 4.239567 2.818528 2.178269 1.087150 2.497166 7 H 4.239567 2.818528 2.178269 1.087150 2.497166 8 H 2.782196 2.164681 1.093571 2.144823 3.059766 9 H 2.782196 2.164681 1.093571 2.144823 3.059766 10 H 2.158139 1.095351 2.162045 2.746912 4.614020 11 H 2.158139 1.095351 2.162045 2.746912 4.614020 12 H 1.092076 2.177406 3.500086 4.694545 6.408752 13 H 1.093068 2.177758 2.813994 4.217537 5.588315 14 H 1.093068 2.177758 2.813994 4.217537 5.588315 6 7 8 9 10 6 H 0.000000 7 H 1.775972 0.000000 8 H 3.068659 2.510042 0.000000 9 H 2.510042 3.068659 1.754733 0.000000 10 H 2.598283 3.140589 3.065914 2.514921 0.000000 11 H 3.140589 2.598283 2.514921 3.065914 1.752405 12 H 4.921842 4.921842 3.785202 3.785202 2.496957 13 H 4.456491 4.795207 3.141630 2.602618 2.522014 14 H 4.795207 4.456491 2.602618 3.141630 3.074519 11 12 13 14 11 H 0.000000 12 H 2.496957 0.000000 13 H 3.074519 1.764902 0.000000 14 H 2.522014 1.764902 1.764495 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 3.649041 -0.576251 -0.000000 2 6 0 2.499275 0.432691 -0.000000 3 6 0 1.121670 -0.244250 -0.000000 4 6 0 0.000000 0.775519 -0.000000 5 35 0 -1.791243 -0.085936 0.000000 6 1 0 0.006346 1.402684 0.887986 7 1 0 0.006346 1.402684 -0.887986 8 1 0 1.027540 -0.890210 -0.877367 9 1 0 1.027540 -0.890210 0.877367 10 1 0 2.585033 1.084388 0.876202 11 1 0 2.585033 1.084388 -0.876202 12 1 0 4.617493 -0.071541 -0.000000 13 1 0 3.609131 -1.220334 0.882248 14 1 0 3.609131 -1.220334 -0.882248 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9063425 0.8962948 0.8666943 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 73 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 73 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 307.7778079173 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 215 RedAO= T EigKep= 1.95D-05 NBF= 142 73 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 142 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198993/Gau-1556971.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000731 Ang= -0.08 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") 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') 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) = -2732.04993567 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0013 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 0.000023312 0.000000000 0.000022476 2 6 -0.000116892 0.000000000 -0.000041267 3 6 0.000160671 -0.000000000 0.000248338 4 6 -0.000258881 0.000000000 -0.000309499 5 35 0.000149200 0.000000000 0.000096571 6 1 0.000034243 0.000032412 0.000035082 7 1 0.000034243 -0.000032412 0.000035082 8 1 0.000000478 -0.000033586 -0.000037794 9 1 0.000000478 0.000033586 -0.000037794 10 1 -0.000008547 0.000039104 0.000017243 11 1 -0.000008547 -0.000039104 0.000017243 12 1 -0.000053864 0.000000000 -0.000008463 13 1 0.000022053 0.000041545 -0.000018609 14 1 0.000022053 -0.000041545 -0.000018609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309499 RMS 0.000087588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174805 RMS 0.000040125 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.01D-06 DEPred=-2.35D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-03 DXNew= 5.0454D-01 1.9798D-02 Trust test= 1.28D+00 RLast= 6.60D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00268 0.00338 0.00492 0.03476 0.03644 Eigenvalues --- 0.04694 0.04812 0.05053 0.05466 0.05478 Eigenvalues --- 0.05513 0.07736 0.08355 0.12075 0.12190 Eigenvalues --- 0.12567 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16307 0.20952 0.21902 0.22085 0.27801 Eigenvalues --- 0.29248 0.29949 0.33800 0.33861 0.34010 Eigenvalues --- 0.34039 0.34066 0.34149 0.34545 0.34711 Eigenvalues --- 0.36604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.37720842D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39824 -0.38818 -0.01007 Iteration 1 RMS(Cart)= 0.00042582 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 2.44D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89068 0.00002 0.00011 -0.00002 0.00009 2.89077 R2 2.06372 0.00005 -0.00012 0.00025 0.00013 2.06385 R3 2.06560 0.00005 -0.00013 0.00024 0.00012 2.06572 R4 2.06560 0.00005 -0.00013 0.00024 0.00012 2.06572 R5 2.90062 0.00012 0.00040 0.00020 0.00060 2.90122 R6 2.06991 0.00004 -0.00013 0.00021 0.00008 2.06999 R7 2.06991 0.00004 -0.00013 0.00021 0.00008 2.06999 R8 2.86471 -0.00014 -0.00064 -0.00018 -0.00082 2.86389 R9 2.06655 0.00004 -0.00012 0.00020 0.00007 2.06663 R10 2.06655 0.00004 -0.00012 0.00020 0.00007 2.06663 R11 3.75607 0.00017 0.00055 0.00118 0.00173 3.75780 R12 2.05442 0.00002 -0.00016 0.00016 0.00001 2.05442 R13 2.05442 0.00002 -0.00016 0.00016 0.00001 2.05442 A1 1.94091 -0.00002 0.00002 -0.00018 -0.00016 1.94075 A2 1.94036 0.00000 0.00007 -0.00002 0.00006 1.94041 A3 1.94036 0.00000 0.00007 -0.00002 0.00006 1.94041 A4 1.88042 0.00001 -0.00008 0.00008 0.00000 1.88042 A5 1.88042 0.00001 -0.00008 0.00008 0.00000 1.88042 A6 1.87855 -0.00000 -0.00001 0.00006 0.00004 1.87859 A7 1.96460 -0.00000 0.00012 -0.00014 -0.00002 1.96459 A8 1.91089 0.00000 -0.00007 0.00012 0.00005 1.91094 A9 1.91089 0.00000 -0.00007 0.00012 0.00005 1.91094 A10 1.90992 -0.00001 0.00007 -0.00016 -0.00010 1.90982 A11 1.90992 -0.00001 0.00007 -0.00016 -0.00010 1.90982 A12 1.85435 0.00001 -0.00012 0.00024 0.00012 1.85447 A13 1.94701 -0.00006 -0.00049 -0.00006 -0.00055 1.94646 A14 1.91533 -0.00000 -0.00018 -0.00009 -0.00027 1.91507 A15 1.91533 -0.00000 -0.00018 -0.00009 -0.00027 1.91507 A16 1.91099 0.00004 0.00044 0.00006 0.00050 1.91148 A17 1.91099 0.00004 0.00044 0.00006 0.00050 1.91148 A18 1.86226 -0.00001 0.00000 0.00012 0.00012 1.86238 A19 1.95547 0.00006 0.00058 -0.00019 0.00039 1.95586 A20 1.96465 0.00002 0.00042 -0.00003 0.00039 1.96504 A21 1.96465 0.00002 0.00042 -0.00003 0.00039 1.96504 A22 1.82894 -0.00006 -0.00101 0.00016 -0.00085 1.82809 A23 1.82894 -0.00006 -0.00101 0.00016 -0.00085 1.82809 A24 1.91169 -0.00000 0.00042 -0.00005 0.00037 1.91206 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01320 -0.00001 0.00011 -0.00021 -0.00010 -1.01330 D3 1.01320 0.00001 -0.00011 0.00021 0.00010 1.01330 D4 -1.04628 -0.00000 -0.00004 -0.00003 -0.00007 -1.04635 D5 1.08211 -0.00001 0.00007 -0.00024 -0.00017 1.08194 D6 3.10851 0.00000 -0.00015 0.00019 0.00004 3.10855 D7 1.04628 0.00000 0.00004 0.00003 0.00007 1.04635 D8 -3.10851 -0.00000 0.00015 -0.00019 -0.00004 -3.10855 D9 -1.08211 0.00001 -0.00007 0.00024 0.00017 -1.08194 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02053 0.00000 0.00010 -0.00002 0.00008 -1.02045 D12 1.02053 -0.00000 -0.00010 0.00002 -0.00008 1.02045 D13 1.01265 -0.00000 -0.00003 0.00005 0.00002 1.01267 D14 3.13371 0.00000 0.00007 0.00003 0.00010 3.13381 D15 -1.10841 -0.00001 -0.00014 0.00007 -0.00006 -1.10847 D16 -1.01265 0.00000 0.00003 -0.00005 -0.00002 -1.01267 D17 1.10841 0.00001 0.00014 -0.00007 0.00006 1.10847 D18 -3.13371 -0.00000 -0.00007 -0.00003 -0.00010 -3.13381 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08547 -0.00002 -0.00061 0.00005 -0.00056 -1.08603 D21 1.08547 0.00002 0.00061 -0.00005 0.00056 1.08603 D22 1.01802 0.00002 0.00025 0.00011 0.00036 1.01838 D23 3.07414 0.00000 -0.00036 0.00016 -0.00020 3.07394 D24 -1.03810 0.00003 0.00086 0.00005 0.00092 -1.03719 D25 -1.01802 -0.00002 -0.00025 -0.00011 -0.00036 -1.01838 D26 1.03810 -0.00003 -0.00086 -0.00005 -0.00092 1.03719 D27 -3.07414 -0.00000 0.00036 -0.00016 0.00020 -3.07394 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002676 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-4.187752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000336 -0.000000 0.003545 2 6 0 0.003066 0.000000 1.533270 3 6 0 1.422123 -0.000000 2.119181 4 6 0 1.398021 0.000000 3.634495 5 35 0 3.228838 -0.000000 4.410650 6 1 0 0.923689 0.888105 4.044595 7 1 0 0.923689 -0.888105 4.044595 8 1 0 1.968755 -0.877439 1.762418 9 1 0 1.968755 0.877439 1.762418 10 1 0 -0.542447 0.876276 1.899934 11 1 0 -0.542447 -0.876276 1.899934 12 1 0 -1.019463 0.000000 -0.389083 13 1 0 0.509186 0.882313 -0.392493 14 1 0 0.509186 -0.882313 -0.392493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529729 0.000000 3 C 2.549374 1.535258 0.000000 4 C 3.890913 2.522112 1.515506 0.000000 5 Br 5.463528 4.322606 2.918055 1.988544 0.000000 6 H 4.239414 2.818338 2.178161 1.087153 2.497286 7 H 4.239414 2.818338 2.178161 1.087153 2.497286 8 H 2.782238 2.164796 1.093611 2.144834 3.061183 9 H 2.782238 2.164796 1.093611 2.144834 3.061183 10 H 2.158248 1.095393 2.162283 2.746267 4.614558 11 H 2.158248 1.095393 2.162283 2.746267 4.614558 12 H 1.092143 2.177385 3.500390 4.693976 6.409797 13 H 1.093130 2.177887 2.814327 4.217243 5.589737 14 H 1.093130 2.177887 2.814327 4.217243 5.589737 6 7 8 9 10 6 H 0.000000 7 H 1.776209 0.000000 8 H 3.068817 2.510101 0.000000 9 H 2.510101 3.068817 1.754878 0.000000 10 H 2.597935 3.140409 3.066033 2.514964 0.000000 11 H 3.140409 2.597935 2.514964 3.066033 1.752553 12 H 4.921592 4.921592 3.785274 3.785274 2.496998 13 H 4.456410 4.795199 3.141768 2.602692 2.522139 14 H 4.795199 4.456410 2.602692 3.141768 3.074701 11 12 13 14 11 H 0.000000 12 H 2.496998 0.000000 13 H 3.074701 1.765008 0.000000 14 H 2.522139 1.765008 1.764625 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 3.650371 -0.571897 -0.000000 2 6 0 2.499160 0.435468 -0.000000 3 6 0 1.122229 -0.243559 -0.000000 4 6 0 -0.000000 0.774951 -0.000000 5 35 0 -1.791664 -0.087747 0.000000 6 1 0 0.005130 1.401964 0.888105 7 1 0 0.005130 1.401964 -0.888105 8 1 0 1.029307 -0.889663 -0.877439 9 1 0 1.029307 -0.889663 0.877439 10 1 0 2.583907 1.087269 0.876276 11 1 0 2.583907 1.087269 -0.876276 12 1 0 4.618095 -0.065650 -0.000000 13 1 0 3.611447 -1.216058 0.882313 14 1 0 3.611447 -1.216058 -0.882313 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9144807 0.8958878 0.8663414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 73 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 73 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 307.7228786060 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 215 RedAO= T EigKep= 1.94D-05 NBF= 142 73 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 142 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198993/Gau-1556971.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000547 Ang= -0.06 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") 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') 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) = -2732.04993612 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0013 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 0.000004889 -0.000000000 0.000015212 2 6 -0.000025860 -0.000000000 -0.000030463 3 6 0.000036953 0.000000000 0.000019704 4 6 -0.000024261 0.000000000 -0.000011286 5 35 -0.000002273 0.000000000 -0.000013912 6 1 0.000003021 0.000008069 0.000011393 7 1 0.000003021 -0.000008069 0.000011393 8 1 0.000001039 -0.000007902 -0.000003798 9 1 0.000001039 0.000007902 -0.000003798 10 1 0.000002652 0.000009300 0.000004996 11 1 0.000002652 -0.000009300 0.000004996 12 1 -0.000011512 -0.000000000 -0.000003219 13 1 0.000004320 0.000006850 -0.000000609 14 1 0.000004320 -0.000006850 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036953 RMS 0.000011543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036715 RMS 0.000007678 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.46D-07 DEPred=-4.19D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.16D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00268 0.00338 0.00492 0.03477 0.03647 Eigenvalues --- 0.04331 0.04825 0.04975 0.05467 0.05478 Eigenvalues --- 0.05511 0.07780 0.08365 0.12071 0.12189 Eigenvalues --- 0.13276 0.15958 0.16000 0.16000 0.16012 Eigenvalues --- 0.16520 0.21485 0.21902 0.22340 0.27267 Eigenvalues --- 0.29388 0.30279 0.33800 0.33843 0.34010 Eigenvalues --- 0.34045 0.34066 0.34145 0.34217 0.34711 Eigenvalues --- 0.34848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.57530850D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01864 0.02229 -0.04737 0.00644 Iteration 1 RMS(Cart)= 0.00009620 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89077 -0.00001 0.00005 -0.00009 -0.00003 2.89074 R2 2.06385 0.00001 0.00004 -0.00000 0.00004 2.06389 R3 2.06572 0.00001 0.00004 -0.00001 0.00002 2.06574 R4 2.06572 0.00001 0.00004 -0.00001 0.00002 2.06574 R5 2.90122 0.00002 0.00010 -0.00002 0.00008 2.90130 R6 2.06999 0.00001 0.00004 -0.00001 0.00002 2.07002 R7 2.06999 0.00001 0.00004 -0.00001 0.00002 2.07002 R8 2.86389 -0.00000 -0.00003 -0.00000 -0.00003 2.86387 R9 2.06663 0.00001 0.00004 -0.00001 0.00002 2.06665 R10 2.06663 0.00001 0.00004 -0.00001 0.00002 2.06665 R11 3.75780 -0.00001 0.00005 -0.00006 -0.00001 3.75780 R12 2.05442 0.00001 0.00004 -0.00001 0.00003 2.05445 R13 2.05442 0.00001 0.00004 -0.00001 0.00003 2.05445 A1 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94076 A2 1.94041 -0.00000 0.00001 -0.00003 -0.00002 1.94040 A3 1.94041 -0.00000 0.00001 -0.00003 -0.00002 1.94040 A4 1.88042 0.00000 -0.00001 0.00002 0.00001 1.88044 A5 1.88042 0.00000 -0.00001 0.00002 0.00001 1.88044 A6 1.87859 0.00000 -0.00000 0.00001 0.00001 1.87860 A7 1.96459 -0.00000 0.00001 -0.00004 -0.00003 1.96456 A8 1.91094 0.00000 -0.00001 0.00004 0.00003 1.91098 A9 1.91094 0.00000 -0.00001 0.00004 0.00003 1.91098 A10 1.90982 -0.00000 0.00001 -0.00005 -0.00005 1.90978 A11 1.90982 -0.00000 0.00001 -0.00005 -0.00005 1.90978 A12 1.85447 0.00000 -0.00001 0.00007 0.00006 1.85453 A13 1.94646 0.00001 -0.00005 0.00005 0.00001 1.94647 A14 1.91507 -0.00000 -0.00001 -0.00003 -0.00003 1.91503 A15 1.91507 -0.00000 -0.00001 -0.00003 -0.00003 1.91503 A16 1.91148 -0.00000 0.00004 -0.00002 0.00002 1.91150 A17 1.91148 -0.00000 0.00004 -0.00002 0.00002 1.91150 A18 1.86238 0.00000 -0.00001 0.00003 0.00002 1.86241 A19 1.95586 -0.00004 0.00002 -0.00020 -0.00018 1.95568 A20 1.96504 0.00002 0.00005 0.00006 0.00011 1.96516 A21 1.96504 0.00002 0.00005 0.00006 0.00011 1.96516 A22 1.82809 0.00001 -0.00009 0.00004 -0.00006 1.82803 A23 1.82809 0.00001 -0.00009 0.00004 -0.00006 1.82803 A24 1.91206 -0.00001 0.00005 0.00000 0.00005 1.91211 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01330 -0.00000 0.00001 -0.00007 -0.00006 -1.01336 D3 1.01330 0.00000 -0.00001 0.00007 0.00006 1.01336 D4 -1.04635 0.00000 -0.00000 0.00001 0.00001 -1.04634 D5 1.08194 -0.00000 0.00001 -0.00006 -0.00005 1.08189 D6 3.10855 0.00000 -0.00002 0.00008 0.00006 3.10861 D7 1.04635 -0.00000 0.00000 -0.00001 -0.00001 1.04634 D8 -3.10855 -0.00000 0.00002 -0.00008 -0.00006 -3.10861 D9 -1.08194 0.00000 -0.00001 0.00006 0.00005 -1.08189 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02045 0.00000 0.00001 -0.00000 0.00001 -1.02045 D12 1.02045 -0.00000 -0.00001 0.00000 -0.00001 1.02045 D13 1.01267 -0.00000 -0.00000 0.00001 0.00001 1.01268 D14 3.13381 0.00000 0.00001 0.00001 0.00002 3.13382 D15 -1.10847 -0.00000 -0.00001 0.00002 0.00000 -1.10847 D16 -1.01267 0.00000 0.00000 -0.00001 -0.00001 -1.01268 D17 1.10847 0.00000 0.00001 -0.00002 -0.00000 1.10847 D18 -3.13381 -0.00000 -0.00001 -0.00001 -0.00002 -3.13382 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08603 -0.00001 -0.00007 -0.00005 -0.00012 -1.08615 D21 1.08603 0.00001 0.00007 0.00005 0.00012 1.08615 D22 1.01838 0.00000 0.00002 0.00001 0.00002 1.01840 D23 3.07394 -0.00001 -0.00006 -0.00004 -0.00010 3.07384 D24 -1.03719 0.00001 0.00009 0.00006 0.00015 -1.03704 D25 -1.01838 -0.00000 -0.00002 -0.00001 -0.00002 -1.01840 D26 1.03719 -0.00001 -0.00009 -0.00006 -0.00015 1.03704 D27 -3.07394 0.00001 0.00006 0.00004 0.00010 -3.07384 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.105625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0954 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5155 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0936 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0936 -DE/DX = 0.0 ! ! R11 R(4,5) 1.9885 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.197 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1776 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1776 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7403 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7403 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6355 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5625 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.4889 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.4889 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.4247 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.4247 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.2535 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5239 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.7252 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.7252 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5198 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.5198 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.7067 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.0627 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.5888 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.5888 -DE/DX = 0.0 ! ! A22 A(5,4,6) 104.7419 -DE/DX = 0.0 ! ! A23 A(5,4,7) 104.7419 -DE/DX = 0.0 ! ! A24 A(6,4,7) 109.553 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -58.0579 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 58.0579 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -59.9514 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 61.9906 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.1065 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.9514 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.1065 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -61.9906 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -58.4677 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 58.4677 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 58.0216 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 179.5539 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -63.5107 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -58.0216 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 63.5107 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -179.5539 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -62.225 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 62.225 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 58.3487 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 176.1237 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -59.4263 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -58.3487 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 59.4263 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -176.1237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000336 -0.000000 0.003545 2 6 0 0.003066 0.000000 1.533270 3 6 0 1.422123 -0.000000 2.119181 4 6 0 1.398021 0.000000 3.634495 5 35 0 3.228838 -0.000000 4.410650 6 1 0 0.923689 0.888105 4.044595 7 1 0 0.923689 -0.888105 4.044595 8 1 0 1.968755 -0.877439 1.762418 9 1 0 1.968755 0.877439 1.762418 10 1 0 -0.542447 0.876276 1.899934 11 1 0 -0.542447 -0.876276 1.899934 12 1 0 -1.019463 0.000000 -0.389083 13 1 0 0.509186 0.882313 -0.392493 14 1 0 0.509186 -0.882313 -0.392493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529729 0.000000 3 C 2.549374 1.535258 0.000000 4 C 3.890913 2.522112 1.515506 0.000000 5 Br 5.463528 4.322606 2.918055 1.988544 0.000000 6 H 4.239414 2.818338 2.178161 1.087153 2.497286 7 H 4.239414 2.818338 2.178161 1.087153 2.497286 8 H 2.782238 2.164796 1.093611 2.144834 3.061183 9 H 2.782238 2.164796 1.093611 2.144834 3.061183 10 H 2.158248 1.095393 2.162283 2.746267 4.614558 11 H 2.158248 1.095393 2.162283 2.746267 4.614558 12 H 1.092143 2.177385 3.500390 4.693976 6.409797 13 H 1.093130 2.177887 2.814327 4.217243 5.589737 14 H 1.093130 2.177887 2.814327 4.217243 5.589737 6 7 8 9 10 6 H 0.000000 7 H 1.776209 0.000000 8 H 3.068817 2.510101 0.000000 9 H 2.510101 3.068817 1.754878 0.000000 10 H 2.597935 3.140409 3.066033 2.514964 0.000000 11 H 3.140409 2.597935 2.514964 3.066033 1.752553 12 H 4.921592 4.921592 3.785274 3.785274 2.496998 13 H 4.456410 4.795199 3.141768 2.602692 2.522139 14 H 4.795199 4.456410 2.602692 3.141768 3.074701 11 12 13 14 11 H 0.000000 12 H 2.496998 0.000000 13 H 3.074701 1.765008 0.000000 14 H 2.522139 1.765008 1.764625 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 3.650371 -0.571897 0.000000 2 6 0 2.499160 0.435468 -0.000000 3 6 0 1.122229 -0.243559 0.000000 4 6 0 -0.000000 0.774951 -0.000000 5 35 0 -1.791664 -0.087747 -0.000000 6 1 0 0.005130 1.401964 0.888105 7 1 0 0.005130 1.401964 -0.888105 8 1 0 1.029307 -0.889663 -0.877439 9 1 0 1.029307 -0.889663 0.877439 10 1 0 2.583907 1.087269 0.876276 11 1 0 2.583907 1.087269 -0.876276 12 1 0 4.618095 -0.065650 0.000000 13 1 0 3.611447 -1.216058 0.882313 14 1 0 3.611447 -1.216058 -0.882313 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9144807 0.8958878 0.8663414 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -482.80194 -62.45635 -56.27610 -56.27226 -56.27223 Alpha occ. eigenvalues -- -10.22849 -10.18275 -10.18075 -10.16819 -8.67499 Alpha occ. eigenvalues -- -6.50586 -6.49357 -6.49348 -2.61612 -2.61264 Alpha occ. eigenvalues -- -2.61255 -2.60279 -2.60278 -0.83119 -0.78303 Alpha occ. eigenvalues -- -0.71724 -0.63389 -0.59836 -0.49718 -0.44976 Alpha occ. eigenvalues -- -0.44423 -0.42544 -0.38813 -0.37940 -0.36078 Alpha occ. eigenvalues -- -0.34475 -0.34067 -0.27759 -0.27737 Alpha virt. eigenvalues -- -0.02189 0.00256 0.01355 0.02292 0.02562 Alpha virt. eigenvalues -- 0.04362 0.05331 0.05729 0.06262 0.06546 Alpha virt. eigenvalues -- 0.07188 0.08136 0.08888 0.09113 0.10323 Alpha virt. eigenvalues -- 0.11158 0.12592 0.14657 0.15233 0.16218 Alpha virt. eigenvalues -- 0.17110 0.17153 0.18023 0.18733 0.19505 Alpha virt. eigenvalues -- 0.21498 0.22148 0.22621 0.24566 0.25571 Alpha virt. eigenvalues -- 0.26435 0.26785 0.29992 0.33192 0.35343 Alpha virt. eigenvalues -- 0.35429 0.36976 0.38275 0.38961 0.40229 Alpha virt. eigenvalues -- 0.41463 0.43192 0.43565 0.46354 0.48349 Alpha virt. eigenvalues -- 0.48913 0.50611 0.51988 0.54516 0.55251 Alpha virt. eigenvalues -- 0.56098 0.58388 0.59278 0.60836 0.61340 Alpha virt. eigenvalues -- 0.62721 0.65185 0.66213 0.68240 0.69539 Alpha virt. eigenvalues -- 0.71468 0.72379 0.74454 0.77724 0.78457 Alpha virt. eigenvalues -- 0.85960 0.86570 0.88066 0.88258 0.88869 Alpha virt. eigenvalues -- 0.93888 0.96945 0.98828 1.03240 1.05463 Alpha virt. eigenvalues -- 1.07982 1.18969 1.19529 1.20605 1.22044 Alpha virt. eigenvalues -- 1.23469 1.24741 1.30218 1.32861 1.36073 Alpha virt. eigenvalues -- 1.38588 1.46173 1.46359 1.61982 1.68273 Alpha virt. eigenvalues -- 1.69059 1.72703 1.73505 1.80025 1.80320 Alpha virt. eigenvalues -- 1.84506 1.85950 1.87387 1.91245 1.91656 Alpha virt. eigenvalues -- 1.94283 1.96768 2.00739 2.04355 2.10029 Alpha virt. eigenvalues -- 2.10327 2.15014 2.16067 2.18621 2.19670 Alpha virt. eigenvalues -- 2.21169 2.26254 2.30160 2.30247 2.32922 Alpha virt. eigenvalues -- 2.33291 2.36917 2.37870 2.43753 2.43851 Alpha virt. eigenvalues -- 2.47556 2.55157 2.62186 2.65673 2.67154 Alpha virt. eigenvalues -- 2.68468 2.69892 2.77656 2.82879 2.85998 Alpha virt. eigenvalues -- 2.90134 2.94404 3.04052 3.12872 3.20709 Alpha virt. eigenvalues -- 3.23101 3.23249 3.27005 3.29842 3.32681 Alpha virt. eigenvalues -- 3.37008 3.37147 3.44350 3.46406 3.49365 Alpha virt. eigenvalues -- 3.54125 3.55872 3.55927 3.57144 3.58527 Alpha virt. eigenvalues -- 3.61330 3.61725 3.65240 3.77395 3.95988 Alpha virt. eigenvalues -- 4.16821 4.21089 4.22069 4.23330 4.29329 Alpha virt. eigenvalues -- 4.36218 4.46865 4.50752 6.20983 6.23064 Alpha virt. eigenvalues -- 6.27730 6.31024 6.35893 6.79697 7.57268 Alpha virt. eigenvalues -- 7.59777 7.73277 23.84062 23.89282 23.96441 Alpha virt. eigenvalues -- 24.03555 48.01276 289.78194 289.80676 289.97905 Alpha virt. eigenvalues -- 1020.82308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223547 0.089654 0.072873 -0.086523 -0.000474 -0.000137 2 C 0.089654 5.239905 0.011600 0.158489 -0.008889 -0.013114 3 C 0.072873 0.011600 5.385095 -0.030919 -0.024621 -0.043150 4 C -0.086523 0.158489 -0.030919 5.310131 0.243452 0.426414 5 Br -0.000474 -0.008889 -0.024621 0.243452 34.953693 -0.039556 6 H -0.000137 -0.013114 -0.043150 0.426414 -0.039556 0.560057 7 H -0.000137 -0.013114 -0.043150 0.426414 -0.039556 -0.043115 8 H -0.003512 -0.058490 0.447327 -0.045976 0.000862 0.007898 9 H -0.003512 -0.058490 0.447327 -0.045976 0.000862 -0.008572 10 H -0.034997 0.428773 -0.047517 -0.009379 0.000607 0.003998 11 H -0.034997 0.428773 -0.047517 -0.009379 0.000607 -0.000463 12 H 0.403536 -0.045498 0.020746 -0.000670 0.000038 -0.000005 13 H 0.426712 -0.040542 -0.017308 0.000689 0.000112 0.000068 14 H 0.426712 -0.040542 -0.017308 0.000689 0.000112 -0.000013 7 8 9 10 11 12 1 C -0.000137 -0.003512 -0.003512 -0.034997 -0.034997 0.403536 2 C -0.013114 -0.058490 -0.058490 0.428773 0.428773 -0.045498 3 C -0.043150 0.447327 0.447327 -0.047517 -0.047517 0.020746 4 C 0.426414 -0.045976 -0.045976 -0.009379 -0.009379 -0.000670 5 Br -0.039556 0.000862 0.000862 0.000607 0.000607 0.000038 6 H -0.043115 0.007898 -0.008572 0.003998 -0.000463 -0.000005 7 H 0.560057 -0.008572 0.007898 -0.000463 0.003998 -0.000005 8 H -0.008572 0.579782 -0.041016 0.008282 -0.008402 -0.000197 9 H 0.007898 -0.041016 0.579782 -0.008402 0.008282 -0.000197 10 H -0.000463 0.008282 -0.008402 0.607477 -0.046737 -0.005029 11 H 0.003998 -0.008402 0.008282 -0.046737 0.607477 -0.005029 12 H -0.000005 -0.000197 -0.000197 -0.005029 -0.005029 0.571777 13 H -0.000013 -0.000270 0.003835 -0.007704 0.008020 -0.028850 14 H 0.000068 0.003835 -0.000270 0.008020 -0.007704 -0.028850 13 14 1 C 0.426712 0.426712 2 C -0.040542 -0.040542 3 C -0.017308 -0.017308 4 C 0.000689 0.000689 5 Br 0.000112 0.000112 6 H 0.000068 -0.000013 7 H -0.000013 0.000068 8 H -0.000270 0.003835 9 H 0.003835 -0.000270 10 H -0.007704 0.008020 11 H 0.008020 -0.007704 12 H -0.028850 -0.028850 13 H 0.573038 -0.035179 14 H -0.035179 0.573038 Mulliken charges: 1 1 C -0.478745 2 C -0.078514 3 C -0.113478 4 C -0.337459 5 Br -0.087248 6 H 0.149690 7 H 0.149690 8 H 0.118449 9 H 0.118449 10 H 0.103073 11 H 0.103073 12 H 0.118234 13 H 0.117393 14 H 0.117393 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.125726 2 C 0.127632 3 C 0.123420 4 C -0.038078 5 Br -0.087248 Electronic spatial extent (au): = 1262.4993 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3869 Y= 0.7544 Z= 0.0000 Tot= 2.5033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6566 YY= -45.6464 ZZ= -45.6933 XY= 0.5837 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3245 YY= 0.6857 ZZ= 0.6388 XY= 0.5837 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.3125 YYY= -0.7418 ZZZ= 0.0000 XYY= -18.7315 XXY= -2.6057 XXZ= -0.0000 XZZ= -16.2539 YZZ= 0.1146 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1341.8475 YYYY= -144.5990 ZZZZ= -81.8545 XXXY= 44.7144 XXXZ= -0.0000 YYYX= 24.2930 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -253.4267 XXZZ= -242.8720 YYZZ= -33.7729 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 6.6599 N-N= 3.077228786060D+02 E-N=-7.134245244578D+03 KE= 2.728435148853D+03 Symmetry A' KE= 2.344044833738D+03 Symmetry A" KE= 3.843903151149D+02 B after Tr= -0.010609 0.000000 -0.002255 Rot= 0.999999 -0.000000 -0.001341 -0.000000 Ang= -0.15 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 Br,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.52972867 B2=1.53525774 B3=1.51550605 B4=1.98854391 B5=1.08715311 B6=1.08715311 B7=1.09361093 B8=1.09361093 B9=1.0953933 B10=1.0953933 B11=1.09214315 B12=1.09313014 B13=1.09313014 A1=112.56253849 A2=111.52385798 A3=112.06270524 A4=112.58876403 A5=112.58876403 A6=109.72518775 A7=109.72518775 A8=109.4888948 A9=109.4888948 A10=111.19703136 A11=111.1775592 A12=111.1775592 D1=180. D2=180. D3=-62.22497943 D4=62.22497943 D5=-58.46772066 D6=58.46772066 D7=121.94205378 D8=-121.94205378 D9=180. D10=-59.95143681 D11=59.95143681 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H9Br1\BESSELMAN\24-De c-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H9Br n- butyl bromide\\0,1\C,-0.000335929,0.,0.0035449921\C,0.0030659261,0.,1. 5332698747\C,1.4221234796,0.,2.1191811117\C,1.3980210331,0.,3.63449548 78\Br,3.2288381636,0.,4.4106498053\H,0.9236891332,0.8881046128,4.04459 46528\H,0.9236891332,-0.8881046128,4.0445946528\H,1.968754545,-0.87743 8986,1.7624176587\H,1.968754545,0.877438986,1.7624176587\H,-0.54244674 55,0.8762762987,1.8999335658\H,-0.5424467455,-0.8762762987,1.899933565 8\H,-1.0194631043,0.,-0.389082655\H,0.5091856282,0.8823125921,-0.39249 25951\H,0.5091856282,-0.8823125921,-0.3924925951\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-2732.0499361\RMSD=5.547e-09\RMSF=1.154e-05\Dipole= -0.8429265,0.,-0.5093902\Quadrupole=0.2887863,0.474966,-0.7637522,0.,- 0.6854341,0.\PG=CS [SG(C4H1Br1),X(H8)]\\@ The archive entry for this job was punched. EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 4 minutes 29.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 30.3 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 24 13:24:17 2024. 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-1704971/198993/Gau-1556971.chk" ---------------------- C4H9Br n-butyl bromide ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.000335929,0.,0.0035449921 C,0,0.0030659261,0.,1.5332698747 C,0,1.4221234796,0.,2.1191811117 C,0,1.3980210331,0.,3.6344954878 Br,0,3.2288381636,0.,4.4106498053 H,0,0.9236891332,0.8881046128,4.0445946528 H,0,0.9236891332,-0.8881046128,4.0445946528 H,0,1.968754545,-0.877438986,1.7624176587 H,0,1.968754545,0.877438986,1.7624176587 H,0,-0.5424467455,0.8762762987,1.8999335658 H,0,-0.5424467455,-0.8762762987,1.8999335658 H,0,-1.0194631043,0.,-0.389082655 H,0,0.5091856282,0.8823125921,-0.3924925951 H,0,0.5091856282,-0.8823125921,-0.3924925951 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0921 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5353 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0954 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0954 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5155 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0936 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0936 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.9885 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.197 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.1776 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.1776 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.7403 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.7403 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.6355 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5625 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 109.4889 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 109.4889 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.4247 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.4247 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 106.2535 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5239 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.7252 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.7252 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.5198 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.5198 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.7067 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.0627 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 112.5888 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.5888 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 104.7419 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 104.7419 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 109.553 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -58.0579 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 58.0579 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -59.9514 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 61.9906 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 178.1065 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 59.9514 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -178.1065 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -61.9906 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -58.4677 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 58.4677 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 58.0216 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) 179.5539 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -63.5107 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -58.0216 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 63.5107 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) -179.5539 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -62.225 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 62.225 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 58.3487 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 176.1237 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -59.4263 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -58.3487 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 59.4263 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -176.1237 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 -0.000336 -0.000000 0.003545 2 6 0 0.003066 0.000000 1.533270 3 6 0 1.422123 -0.000000 2.119181 4 6 0 1.398021 0.000000 3.634495 5 35 0 3.228838 -0.000000 4.410650 6 1 0 0.923689 0.888105 4.044595 7 1 0 0.923689 -0.888105 4.044595 8 1 0 1.968755 -0.877439 1.762418 9 1 0 1.968755 0.877439 1.762418 10 1 0 -0.542447 0.876276 1.899934 11 1 0 -0.542447 -0.876276 1.899934 12 1 0 -1.019463 0.000000 -0.389083 13 1 0 0.509186 0.882313 -0.392493 14 1 0 0.509186 -0.882313 -0.392493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529729 0.000000 3 C 2.549374 1.535258 0.000000 4 C 3.890913 2.522112 1.515506 0.000000 5 Br 5.463528 4.322606 2.918055 1.988544 0.000000 6 H 4.239414 2.818338 2.178161 1.087153 2.497286 7 H 4.239414 2.818338 2.178161 1.087153 2.497286 8 H 2.782238 2.164796 1.093611 2.144834 3.061183 9 H 2.782238 2.164796 1.093611 2.144834 3.061183 10 H 2.158248 1.095393 2.162283 2.746267 4.614558 11 H 2.158248 1.095393 2.162283 2.746267 4.614558 12 H 1.092143 2.177385 3.500390 4.693976 6.409797 13 H 1.093130 2.177887 2.814327 4.217243 5.589737 14 H 1.093130 2.177887 2.814327 4.217243 5.589737 6 7 8 9 10 6 H 0.000000 7 H 1.776209 0.000000 8 H 3.068817 2.510101 0.000000 9 H 2.510101 3.068817 1.754878 0.000000 10 H 2.597935 3.140409 3.066033 2.514964 0.000000 11 H 3.140409 2.597935 2.514964 3.066033 1.752553 12 H 4.921592 4.921592 3.785274 3.785274 2.496998 13 H 4.456410 4.795199 3.141768 2.602692 2.522139 14 H 4.795199 4.456410 2.602692 3.141768 3.074701 11 12 13 14 11 H 0.000000 12 H 2.496998 0.000000 13 H 3.074701 1.765008 0.000000 14 H 2.522139 1.765008 1.764625 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 3.650371 -0.571897 0.000000 2 6 0 2.499160 0.435468 0.000000 3 6 0 1.122229 -0.243559 0.000000 4 6 0 -0.000000 0.774951 -0.000000 5 35 0 -1.791664 -0.087747 -0.000000 6 1 0 0.005130 1.401964 0.888105 7 1 0 0.005130 1.401964 -0.888105 8 1 0 1.029307 -0.889663 -0.877439 9 1 0 1.029307 -0.889663 0.877439 10 1 0 2.583907 1.087269 0.876276 11 1 0 2.583907 1.087269 -0.876276 12 1 0 4.618095 -0.065650 0.000000 13 1 0 3.611447 -1.216058 0.882313 14 1 0 3.611447 -1.216058 -0.882313 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9144807 0.8958878 0.8663414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 73 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 73 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 307.7228786060 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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= 215 RedAO= T EigKep= 1.94D-05 NBF= 142 73 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 142 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198993/Gau-1556971.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") 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') 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) = -2732.04993612 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 215 NOA= 34 NOB= 34 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.56054154D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 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= 1.86D-14 3.03D-09 XBig12= 6.60D+01 4.09D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.86D-14 3.03D-09 XBig12= 8.60D+00 6.64D-01. 33 vectors produced by pass 2 Test12= 1.86D-14 3.03D-09 XBig12= 2.26D-01 8.06D-02. 33 vectors produced by pass 3 Test12= 1.86D-14 3.03D-09 XBig12= 2.83D-03 5.07D-03. 33 vectors produced by pass 4 Test12= 1.86D-14 3.03D-09 XBig12= 8.32D-06 3.15D-04. 24 vectors produced by pass 5 Test12= 1.86D-14 3.03D-09 XBig12= 1.17D-08 1.20D-05. 7 vectors produced by pass 6 Test12= 1.86D-14 3.03D-09 XBig12= 1.66D-11 4.34D-07. 3 vectors produced by pass 7 Test12= 1.86D-14 3.03D-09 XBig12= 2.96D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 199 with 33 vectors. Isotropic polarizability for W= 0.000000 72.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -482.80194 -62.45635 -56.27610 -56.27226 -56.27223 Alpha occ. eigenvalues -- -10.22849 -10.18275 -10.18075 -10.16819 -8.67499 Alpha occ. eigenvalues -- -6.50586 -6.49357 -6.49348 -2.61612 -2.61264 Alpha occ. eigenvalues -- -2.61255 -2.60279 -2.60278 -0.83119 -0.78303 Alpha occ. eigenvalues -- -0.71724 -0.63389 -0.59836 -0.49718 -0.44976 Alpha occ. eigenvalues -- -0.44423 -0.42544 -0.38813 -0.37940 -0.36078 Alpha occ. eigenvalues -- -0.34475 -0.34067 -0.27759 -0.27737 Alpha virt. eigenvalues -- -0.02189 0.00256 0.01355 0.02292 0.02562 Alpha virt. eigenvalues -- 0.04362 0.05331 0.05729 0.06262 0.06546 Alpha virt. eigenvalues -- 0.07188 0.08136 0.08888 0.09113 0.10323 Alpha virt. eigenvalues -- 0.11158 0.12592 0.14657 0.15233 0.16218 Alpha virt. eigenvalues -- 0.17110 0.17153 0.18023 0.18733 0.19505 Alpha virt. eigenvalues -- 0.21498 0.22148 0.22621 0.24566 0.25571 Alpha virt. eigenvalues -- 0.26435 0.26785 0.29992 0.33192 0.35343 Alpha virt. eigenvalues -- 0.35429 0.36976 0.38275 0.38961 0.40229 Alpha virt. eigenvalues -- 0.41463 0.43192 0.43565 0.46354 0.48349 Alpha virt. eigenvalues -- 0.48913 0.50611 0.51988 0.54516 0.55251 Alpha virt. eigenvalues -- 0.56098 0.58388 0.59278 0.60836 0.61340 Alpha virt. eigenvalues -- 0.62721 0.65185 0.66213 0.68240 0.69539 Alpha virt. eigenvalues -- 0.71468 0.72379 0.74454 0.77724 0.78457 Alpha virt. eigenvalues -- 0.85960 0.86570 0.88066 0.88258 0.88869 Alpha virt. eigenvalues -- 0.93888 0.96945 0.98828 1.03240 1.05463 Alpha virt. eigenvalues -- 1.07982 1.18969 1.19529 1.20605 1.22044 Alpha virt. eigenvalues -- 1.23469 1.24741 1.30218 1.32862 1.36073 Alpha virt. eigenvalues -- 1.38588 1.46173 1.46359 1.61982 1.68273 Alpha virt. eigenvalues -- 1.69059 1.72703 1.73505 1.80025 1.80320 Alpha virt. eigenvalues -- 1.84506 1.85950 1.87387 1.91245 1.91656 Alpha virt. eigenvalues -- 1.94283 1.96768 2.00739 2.04355 2.10029 Alpha virt. eigenvalues -- 2.10327 2.15014 2.16067 2.18621 2.19670 Alpha virt. eigenvalues -- 2.21169 2.26254 2.30160 2.30247 2.32922 Alpha virt. eigenvalues -- 2.33291 2.36917 2.37870 2.43753 2.43851 Alpha virt. eigenvalues -- 2.47556 2.55157 2.62186 2.65673 2.67154 Alpha virt. eigenvalues -- 2.68468 2.69892 2.77656 2.82879 2.85998 Alpha virt. eigenvalues -- 2.90134 2.94404 3.04052 3.12872 3.20709 Alpha virt. eigenvalues -- 3.23101 3.23249 3.27005 3.29842 3.32681 Alpha virt. eigenvalues -- 3.37008 3.37147 3.44350 3.46406 3.49365 Alpha virt. eigenvalues -- 3.54125 3.55872 3.55927 3.57144 3.58527 Alpha virt. eigenvalues -- 3.61330 3.61725 3.65240 3.77395 3.95988 Alpha virt. eigenvalues -- 4.16821 4.21089 4.22069 4.23330 4.29329 Alpha virt. eigenvalues -- 4.36218 4.46865 4.50752 6.20983 6.23064 Alpha virt. eigenvalues -- 6.27730 6.31024 6.35893 6.79697 7.57268 Alpha virt. eigenvalues -- 7.59777 7.73277 23.84062 23.89282 23.96441 Alpha virt. eigenvalues -- 24.03555 48.01276 289.78194 289.80676 289.97905 Alpha virt. eigenvalues -- 1020.82308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223547 0.089654 0.072873 -0.086523 -0.000474 -0.000137 2 C 0.089654 5.239905 0.011600 0.158489 -0.008889 -0.013114 3 C 0.072873 0.011600 5.385095 -0.030919 -0.024621 -0.043150 4 C -0.086523 0.158489 -0.030919 5.310131 0.243452 0.426414 5 Br -0.000474 -0.008889 -0.024621 0.243452 34.953693 -0.039556 6 H -0.000137 -0.013114 -0.043150 0.426414 -0.039556 0.560057 7 H -0.000137 -0.013114 -0.043150 0.426414 -0.039556 -0.043115 8 H -0.003512 -0.058490 0.447327 -0.045976 0.000862 0.007898 9 H -0.003512 -0.058490 0.447327 -0.045976 0.000862 -0.008572 10 H -0.034997 0.428773 -0.047517 -0.009379 0.000607 0.003998 11 H -0.034997 0.428773 -0.047517 -0.009379 0.000607 -0.000463 12 H 0.403536 -0.045498 0.020746 -0.000670 0.000038 -0.000005 13 H 0.426712 -0.040542 -0.017308 0.000689 0.000112 0.000068 14 H 0.426712 -0.040542 -0.017308 0.000689 0.000112 -0.000013 7 8 9 10 11 12 1 C -0.000137 -0.003512 -0.003512 -0.034997 -0.034997 0.403536 2 C -0.013114 -0.058490 -0.058490 0.428773 0.428773 -0.045498 3 C -0.043150 0.447327 0.447327 -0.047517 -0.047517 0.020746 4 C 0.426414 -0.045976 -0.045976 -0.009379 -0.009379 -0.000670 5 Br -0.039556 0.000862 0.000862 0.000607 0.000607 0.000038 6 H -0.043115 0.007898 -0.008572 0.003998 -0.000463 -0.000005 7 H 0.560057 -0.008572 0.007898 -0.000463 0.003998 -0.000005 8 H -0.008572 0.579782 -0.041016 0.008282 -0.008402 -0.000197 9 H 0.007898 -0.041016 0.579782 -0.008402 0.008282 -0.000197 10 H -0.000463 0.008282 -0.008402 0.607477 -0.046737 -0.005029 11 H 0.003998 -0.008402 0.008282 -0.046737 0.607477 -0.005029 12 H -0.000005 -0.000197 -0.000197 -0.005029 -0.005029 0.571777 13 H -0.000013 -0.000270 0.003835 -0.007704 0.008020 -0.028850 14 H 0.000068 0.003835 -0.000270 0.008020 -0.007704 -0.028850 13 14 1 C 0.426712 0.426712 2 C -0.040542 -0.040542 3 C -0.017308 -0.017308 4 C 0.000689 0.000689 5 Br 0.000112 0.000112 6 H 0.000068 -0.000013 7 H -0.000013 0.000068 8 H -0.000270 0.003835 9 H 0.003835 -0.000270 10 H -0.007704 0.008020 11 H 0.008020 -0.007704 12 H -0.028850 -0.028850 13 H 0.573038 -0.035179 14 H -0.035179 0.573038 Mulliken charges: 1 1 C -0.478745 2 C -0.078514 3 C -0.113478 4 C -0.337459 5 Br -0.087248 6 H 0.149690 7 H 0.149690 8 H 0.118449 9 H 0.118449 10 H 0.103073 11 H 0.103073 12 H 0.118234 13 H 0.117393 14 H 0.117393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.125726 2 C 0.127632 3 C 0.123420 4 C -0.038078 5 Br -0.087248 APT charges: 1 1 C 0.067635 2 C 0.124173 3 C 0.010940 4 C 0.369302 5 Br -0.315188 6 H -0.031234 7 H -0.031234 8 H -0.016502 9 H -0.016502 10 H -0.042572 11 H -0.042572 12 H -0.034183 13 H -0.021031 14 H -0.021031 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008610 2 C 0.039029 3 C -0.022064 4 C 0.306833 5 Br -0.315188 Electronic spatial extent (au): = 1262.4993 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3869 Y= 0.7544 Z= 0.0000 Tot= 2.5033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6566 YY= -45.6464 ZZ= -45.6933 XY= 0.5837 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3245 YY= 0.6857 ZZ= 0.6388 XY= 0.5837 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.3125 YYY= -0.7418 ZZZ= 0.0000 XYY= -18.7315 XXY= -2.6057 XXZ= 0.0000 XZZ= -16.2539 YZZ= 0.1146 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1341.8475 YYYY= -144.5990 ZZZZ= -81.8545 XXXY= 44.7144 XXXZ= 0.0000 YYYX= 24.2930 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -253.4267 XXZZ= -242.8720 YYZZ= -33.7729 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 6.6599 N-N= 3.077228786060D+02 E-N=-7.134245250801D+03 KE= 2.728435150757D+03 Symmetry A' KE= 2.344044835057D+03 Symmetry A" KE= 3.843903157001D+02 Exact polarizability: 94.411 1.902 64.437 -0.000 0.000 59.548 Approx polarizability: 116.829 8.529 95.968 0.000 0.000 90.992 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 --- -11.6759 -2.4828 -0.0078 0.0097 0.0146 2.2193 Low frequencies --- 95.9512 110.7043 138.6825 Diagonal vibrational polarizability: 5.0338486 1.3159848 2.7172039 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 -- 95.9512 110.7040 138.6825 Red. masses -- 2.2990 1.9055 3.6572 Frc consts -- 0.0125 0.0138 0.0414 IR Inten -- 0.6097 0.1532 0.9439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 0.00 0.00 -0.13 -0.21 -0.19 -0.00 2 6 -0.00 -0.00 -0.08 0.00 -0.00 0.15 0.01 0.06 0.00 3 6 -0.00 -0.00 0.24 0.00 -0.00 0.14 -0.06 0.23 0.00 4 6 -0.00 -0.00 0.17 0.00 -0.00 -0.14 -0.07 0.22 -0.00 5 35 0.00 0.00 -0.04 -0.00 0.00 0.00 0.06 -0.05 0.00 6 1 -0.09 -0.02 0.19 -0.03 0.22 -0.30 -0.13 0.21 0.00 7 1 0.09 0.02 0.19 0.03 -0.22 -0.30 -0.13 0.21 -0.00 8 1 -0.10 -0.16 0.37 0.08 -0.14 0.23 -0.10 0.23 0.01 9 1 0.10 0.16 0.37 -0.08 0.14 0.23 -0.10 0.23 -0.01 10 1 0.14 0.15 -0.20 0.07 -0.15 0.26 0.12 0.04 0.00 11 1 -0.14 -0.15 -0.20 -0.07 0.15 0.26 0.12 0.04 -0.00 12 1 -0.00 0.00 -0.40 0.00 0.00 -0.04 -0.09 -0.42 -0.00 13 1 0.18 0.18 0.04 0.03 -0.23 -0.30 -0.36 -0.18 -0.00 14 1 -0.18 -0.18 0.04 -0.03 0.23 -0.30 -0.36 -0.18 0.00 4 5 6 A" A' A' Frequencies -- 243.6551 269.4957 387.7014 Red. masses -- 1.1220 5.0358 2.7617 Frc consts -- 0.0392 0.2155 0.2446 IR Inten -- 0.0228 2.4187 0.6441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.18 0.13 0.00 0.22 -0.01 0.00 2 6 0.00 -0.00 -0.08 -0.32 -0.08 -0.00 0.00 -0.20 0.00 3 6 0.00 0.00 0.04 -0.21 -0.17 -0.00 -0.15 0.06 -0.00 4 6 -0.00 0.00 0.03 -0.04 -0.04 -0.00 -0.07 0.21 0.00 5 35 -0.00 -0.00 -0.00 0.13 0.02 0.00 -0.00 -0.02 -0.00 6 1 -0.01 -0.00 0.04 0.08 -0.03 -0.00 -0.10 0.20 0.01 7 1 0.01 0.00 0.04 0.08 -0.03 0.00 -0.10 0.20 -0.01 8 1 -0.06 -0.08 0.11 -0.26 -0.16 -0.01 -0.31 0.08 0.00 9 1 0.06 0.08 0.11 -0.26 -0.16 0.01 -0.31 0.08 -0.00 10 1 0.01 0.09 -0.15 -0.42 -0.06 -0.00 0.02 -0.18 -0.01 11 1 -0.01 -0.09 -0.15 -0.42 -0.06 0.00 0.02 -0.18 0.01 12 1 0.00 -0.00 0.58 -0.26 0.29 0.00 0.05 0.31 -0.00 13 1 -0.36 -0.31 -0.22 -0.07 0.12 0.00 0.44 -0.01 0.01 14 1 0.36 0.31 -0.22 -0.07 0.12 -0.00 0.44 -0.01 -0.01 7 8 9 A' A" A" Frequencies -- 633.1727 741.5711 784.8783 Red. masses -- 5.1329 1.0680 1.1522 Frc consts -- 1.2124 0.3460 0.4182 IR Inten -- 34.8060 3.8963 0.0196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 2 6 -0.08 -0.05 0.00 0.00 0.00 0.04 -0.00 0.00 -0.07 3 6 0.05 -0.08 0.00 -0.00 -0.00 0.05 0.00 -0.00 0.02 4 6 0.48 0.28 0.00 -0.00 -0.00 0.03 0.00 0.00 0.08 5 35 -0.06 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.47 0.21 0.05 -0.04 0.26 -0.15 0.00 0.38 -0.19 7 1 0.47 0.21 -0.05 0.04 -0.26 -0.15 -0.00 -0.38 -0.19 8 1 -0.08 -0.03 -0.02 0.07 0.39 -0.25 -0.18 0.16 -0.07 9 1 -0.08 -0.03 0.02 -0.07 -0.39 -0.25 0.18 -0.16 -0.07 10 1 -0.16 -0.04 0.00 0.09 0.33 -0.21 0.04 -0.33 0.18 11 1 -0.16 -0.04 -0.00 -0.09 -0.33 -0.21 -0.04 0.33 0.18 12 1 -0.11 0.07 0.00 0.00 -0.00 -0.05 0.00 -0.00 0.14 13 1 -0.10 0.06 -0.00 0.09 -0.12 -0.08 -0.20 0.21 0.12 14 1 -0.10 0.06 0.00 -0.09 0.12 -0.08 0.20 -0.21 0.12 10 11 12 A' A" A' Frequencies -- 899.1550 920.7407 1017.3035 Red. masses -- 1.9080 1.2055 3.7391 Frc consts -- 0.9089 0.6021 2.2799 IR Inten -- 0.6952 1.4689 3.2081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.00 0.00 -0.00 0.00 -0.06 -0.13 0.21 0.00 2 6 -0.04 -0.14 0.00 0.00 -0.00 0.00 0.21 -0.18 -0.00 3 6 0.13 0.14 -0.00 0.00 0.00 0.08 0.14 -0.19 -0.00 4 6 0.01 -0.06 0.00 -0.00 -0.00 -0.09 -0.17 0.17 0.00 5 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 -0.04 -0.01 -0.18 -0.27 0.10 -0.23 0.19 -0.01 7 1 -0.06 -0.04 0.01 0.18 0.27 0.10 -0.23 0.19 0.01 8 1 0.20 0.11 0.01 0.25 0.21 -0.11 0.03 -0.20 0.01 9 1 0.20 0.11 -0.01 -0.25 -0.21 -0.11 0.03 -0.20 -0.01 10 1 0.16 -0.15 -0.00 0.32 -0.04 0.00 0.14 -0.17 0.00 11 1 0.16 -0.15 0.00 -0.32 0.04 0.00 0.14 -0.17 -0.00 12 1 -0.46 0.59 -0.00 -0.00 0.00 0.18 0.02 -0.09 -0.00 13 1 0.26 0.03 0.04 -0.25 0.25 0.12 -0.39 0.19 -0.02 14 1 0.26 0.03 -0.04 0.25 -0.25 0.12 -0.39 0.19 0.02 13 14 15 A' A" A' Frequencies -- 1050.4126 1066.7573 1116.1689 Red. masses -- 2.5253 1.1087 2.1013 Frc consts -- 1.6416 0.7434 1.5424 IR Inten -- 2.6952 0.6775 1.9099 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 -0.00 -0.00 0.00 -0.04 0.06 0.12 -0.00 2 6 -0.21 -0.01 -0.00 0.00 0.00 0.06 -0.03 -0.17 0.00 3 6 0.24 -0.03 0.00 0.00 -0.00 -0.04 0.03 0.18 0.00 4 6 -0.09 0.12 -0.00 -0.00 0.00 0.05 0.08 -0.11 0.00 5 35 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 6 1 -0.17 0.14 -0.01 0.56 0.10 -0.02 -0.14 -0.12 -0.00 7 1 -0.17 0.14 0.01 -0.56 -0.10 -0.02 -0.14 -0.12 0.00 8 1 0.36 -0.04 -0.00 0.25 -0.14 0.04 -0.20 0.19 0.01 9 1 0.36 -0.04 0.00 -0.25 0.14 0.04 -0.20 0.19 -0.01 10 1 -0.46 0.02 0.00 0.20 0.11 -0.05 -0.24 -0.12 -0.02 11 1 -0.46 0.02 -0.00 -0.20 -0.11 -0.05 -0.24 -0.12 0.02 12 1 0.15 -0.18 0.00 -0.00 0.00 0.09 0.31 -0.38 -0.00 13 1 0.02 -0.10 -0.02 -0.11 0.12 0.05 -0.38 0.05 -0.06 14 1 0.02 -0.10 0.02 0.11 -0.12 0.05 -0.38 0.05 0.06 16 17 18 A" A' A" Frequencies -- 1229.2782 1235.9419 1307.0738 Red. masses -- 1.5450 1.2101 1.2090 Frc consts -- 1.3756 1.0891 1.2169 IR Inten -- 0.4194 40.3197 0.4668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.11 0.02 0.04 -0.00 0.00 -0.00 0.06 2 6 0.00 0.00 0.15 -0.03 -0.05 0.00 0.00 -0.00 -0.04 3 6 0.00 -0.00 -0.12 -0.03 0.05 -0.00 0.00 0.00 -0.09 4 6 0.00 0.00 0.04 -0.10 -0.00 0.00 -0.00 -0.00 0.07 5 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.37 0.11 -0.04 0.62 0.06 -0.03 -0.33 0.16 -0.05 7 1 0.37 -0.11 -0.04 0.62 0.06 0.03 0.33 -0.16 -0.05 8 1 -0.19 -0.22 0.07 0.26 0.00 0.00 0.35 -0.22 0.03 9 1 0.19 0.22 0.07 0.26 0.00 -0.00 -0.35 0.22 0.03 10 1 -0.06 0.31 -0.08 0.09 -0.05 -0.01 0.37 -0.12 0.01 11 1 0.06 -0.31 -0.08 0.09 -0.05 0.01 -0.37 0.12 0.01 12 1 -0.00 0.00 0.20 0.09 -0.10 0.00 -0.00 0.00 -0.12 13 1 -0.19 0.26 0.08 -0.10 0.00 -0.03 0.08 -0.14 -0.04 14 1 0.19 -0.26 0.08 -0.10 0.00 0.03 -0.08 0.14 -0.04 19 20 21 A' A" A' Frequencies -- 1329.0495 1332.3678 1387.1338 Red. masses -- 1.3200 1.0626 1.4771 Frc consts -- 1.3737 1.1114 1.6745 IR Inten -- 11.8036 0.3169 4.6892 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.00 -0.00 0.04 0.04 0.02 -0.00 2 6 -0.09 -0.02 -0.00 -0.00 -0.00 0.03 -0.15 0.04 0.00 3 6 -0.11 -0.01 -0.00 -0.00 0.00 -0.03 0.12 -0.03 0.00 4 6 0.07 0.03 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.00 5 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.30 -0.07 0.06 0.09 -0.07 0.01 0.06 0.04 -0.03 7 1 -0.30 -0.07 -0.06 -0.09 0.07 0.01 0.06 0.04 0.03 8 1 0.46 -0.04 -0.03 -0.48 0.01 0.01 -0.43 0.00 0.03 9 1 0.46 -0.04 0.03 0.48 -0.01 0.01 -0.43 0.00 -0.03 10 1 0.38 -0.08 -0.00 0.50 -0.00 -0.01 0.52 -0.06 0.01 11 1 0.38 -0.08 0.00 -0.50 0.00 -0.01 0.52 -0.06 -0.01 12 1 0.13 -0.14 -0.00 -0.00 0.00 -0.03 0.06 -0.03 -0.00 13 1 -0.07 -0.04 -0.06 0.07 -0.08 -0.01 -0.08 -0.05 -0.05 14 1 -0.07 -0.04 0.06 -0.07 0.08 -0.01 -0.08 -0.05 0.05 22 23 24 A' A' A' Frequencies -- 1415.8892 1484.6759 1491.6872 Red. masses -- 1.2216 1.1013 1.0660 Frc consts -- 1.4429 1.4303 1.3976 IR Inten -- 1.8683 1.1207 1.0740 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.09 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 2 6 -0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.05 0.00 3 6 -0.01 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.04 -0.00 4 6 0.00 0.01 -0.00 0.03 -0.08 0.00 0.01 -0.01 0.00 5 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.02 -0.01 0.01 -0.07 0.52 -0.40 -0.03 0.11 -0.08 7 1 -0.02 -0.01 -0.01 -0.07 0.52 0.40 -0.03 0.11 0.08 8 1 0.05 -0.02 0.00 0.04 -0.06 0.04 -0.01 -0.33 0.26 9 1 0.05 -0.02 -0.00 0.04 -0.06 -0.04 -0.01 -0.33 -0.26 10 1 0.01 0.00 0.00 -0.00 -0.16 0.12 0.04 0.40 -0.32 11 1 0.01 0.00 -0.00 -0.00 -0.16 -0.12 0.04 0.40 0.32 12 1 -0.23 0.52 0.00 0.03 -0.05 0.00 -0.05 0.09 -0.00 13 1 -0.48 0.24 0.19 0.02 0.08 0.06 -0.05 -0.14 -0.11 14 1 -0.48 0.24 -0.19 0.02 0.08 -0.06 -0.05 -0.14 0.11 25 26 27 A' A" A' Frequencies -- 1498.5827 1500.1750 1512.7803 Red. masses -- 1.0642 1.0392 1.0908 Frc consts -- 1.4081 1.3780 1.4708 IR Inten -- 0.9098 8.3572 8.5828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.00 0.00 0.00 -0.05 -0.02 -0.02 0.00 2 6 -0.02 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.06 0.00 3 6 0.01 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.00 4 6 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 5 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 0.01 -0.12 0.09 -0.00 0.01 -0.00 -0.01 0.08 -0.07 7 1 0.01 -0.12 -0.09 0.00 -0.01 -0.00 -0.01 0.08 0.07 8 1 -0.03 -0.31 0.26 0.03 -0.00 -0.00 0.02 0.29 -0.24 9 1 -0.03 -0.31 -0.26 -0.03 0.00 -0.00 0.02 0.29 0.24 10 1 0.03 -0.08 0.05 0.03 -0.04 -0.00 0.09 0.32 -0.28 11 1 0.03 -0.08 -0.05 -0.03 0.04 -0.00 0.09 0.32 0.28 12 1 0.13 -0.29 0.00 -0.00 0.00 0.70 0.08 -0.19 -0.00 13 1 0.14 0.38 0.30 0.49 0.07 0.05 0.09 0.28 0.22 14 1 0.14 0.38 -0.30 -0.49 -0.07 0.05 0.09 0.28 -0.22 28 29 30 A' A' A" Frequencies -- 3008.1226 3022.3340 3030.9320 Red. masses -- 1.0585 1.0360 1.1023 Frc consts -- 5.6433 5.5755 5.9664 IR Inten -- 19.5919 25.3130 6.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.03 0.04 -0.00 0.00 0.00 0.02 2 6 -0.01 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 3 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 1 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 7 1 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 8 1 -0.01 -0.08 -0.12 0.01 0.08 0.12 -0.02 -0.13 -0.18 9 1 -0.01 -0.08 0.12 0.01 0.08 -0.12 0.02 0.13 -0.18 10 1 0.05 0.39 0.56 -0.00 0.00 0.00 0.05 0.39 0.51 11 1 0.05 0.39 -0.56 -0.00 0.00 -0.00 -0.05 -0.39 0.51 12 1 -0.05 -0.03 -0.00 0.43 0.24 -0.00 -0.00 -0.00 0.01 13 1 -0.00 -0.03 0.05 -0.03 -0.34 0.49 0.01 0.10 -0.13 14 1 -0.00 -0.03 -0.05 -0.03 -0.34 -0.49 -0.01 -0.10 -0.13 31 32 33 A' A" A" Frequencies -- 3031.5874 3066.9667 3083.7360 Red. masses -- 1.0579 1.1049 1.1030 Frc consts -- 5.7284 6.1232 6.1800 IR Inten -- 25.4814 6.6770 56.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.00 0.00 -0.08 2 6 -0.00 -0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.03 3 6 -0.01 -0.06 -0.00 0.00 0.00 -0.08 -0.00 -0.00 -0.03 4 6 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 5 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 1 0.00 -0.03 -0.05 -0.00 -0.06 -0.08 -0.00 -0.02 -0.04 7 1 0.00 -0.03 0.05 0.00 0.06 -0.08 0.00 0.02 -0.04 8 1 0.05 0.38 0.55 0.05 0.38 0.50 0.02 0.11 0.15 9 1 0.05 0.38 -0.55 -0.05 -0.38 0.50 -0.02 -0.11 0.15 10 1 0.01 0.08 0.12 0.02 0.09 0.12 0.02 0.14 0.18 11 1 0.01 0.08 -0.12 -0.02 -0.09 0.12 -0.02 -0.14 0.18 12 1 -0.12 -0.07 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 13 1 0.00 0.06 -0.09 0.01 0.15 -0.20 -0.03 -0.38 0.51 14 1 0.00 0.06 0.09 -0.01 -0.15 -0.20 0.03 0.38 0.51 34 35 36 A' A' A" Frequencies -- 3087.1773 3089.3239 3149.2601 Red. masses -- 1.0966 1.0605 1.1116 Frc consts -- 6.1578 5.9635 6.4953 IR Inten -- 20.4413 29.5077 6.2718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 4 6 -0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.00 -0.10 5 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 0.00 -0.13 -0.19 -0.01 0.37 0.56 -0.01 0.40 0.57 7 1 0.00 -0.13 0.19 -0.01 0.37 -0.56 0.01 -0.40 0.57 8 1 0.00 -0.00 -0.00 0.01 0.03 0.05 0.01 0.06 0.09 9 1 0.00 -0.00 0.00 0.01 0.03 -0.05 -0.01 -0.06 0.09 10 1 0.00 0.03 0.05 0.01 0.03 0.04 0.00 0.02 0.02 11 1 0.00 0.03 -0.05 0.01 0.03 -0.04 -0.00 -0.02 0.02 12 1 0.71 0.38 -0.00 0.24 0.12 0.00 0.00 0.00 0.00 13 1 0.00 0.19 -0.28 0.00 0.06 -0.09 0.00 -0.00 0.00 14 1 0.00 0.19 0.28 0.00 0.06 0.09 -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 35 and mass 78.91834 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 Molecular mass: 135.98876 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.402456 2014.472286 2083.175565 X 0.999870 0.016102 0.000000 Y -0.016102 0.999870 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76377 0.04300 0.04158 Rotational constants (GHZ): 15.91448 0.89589 0.86634 Zero-point vibrational energy 321618.6 (Joules/Mol) 76.86868 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 138.05 159.28 199.53 350.57 387.74 (Kelvin) 557.82 910.99 1066.96 1129.26 1293.68 1324.74 1463.67 1511.31 1534.83 1605.92 1768.66 1778.24 1880.59 1912.21 1916.98 1995.78 2037.15 2136.12 2146.21 2156.13 2158.42 2176.55 4328.02 4348.46 4360.84 4361.78 4412.68 4436.81 4441.76 4444.85 4531.08 Zero-point correction= 0.122498 (Hartree/Particle) Thermal correction to Energy= 0.129370 Thermal correction to Enthalpy= 0.130314 Thermal correction to Gibbs Free Energy= 0.090418 Sum of electronic and zero-point Energies= -2731.927438 Sum of electronic and thermal Energies= -2731.920566 Sum of electronic and thermal Enthalpies= -2731.919622 Sum of electronic and thermal Free Energies= -2731.959518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.181 22.763 83.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.634 Rotational 0.889 2.981 27.656 Vibrational 79.403 16.801 15.678 Vibration 1 0.603 1.952 3.535 Vibration 2 0.607 1.941 3.257 Vibration 3 0.614 1.915 2.822 Vibration 4 0.659 1.773 1.776 Vibration 5 0.674 1.729 1.599 Vibration 6 0.756 1.496 1.009 Q Log10(Q) Ln(Q) Total Bot 0.257393D-41 -41.589403 -95.763139 Total V=0 0.569817D+15 14.755735 33.976336 Vib (Bot) 0.167220D-54 -54.776712 -126.128040 Vib (Bot) 1 0.214052D+01 0.330518 0.761047 Vib (Bot) 2 0.184981D+01 0.267126 0.615080 Vib (Bot) 3 0.146671D+01 0.166345 0.383024 Vib (Bot) 4 0.803398D+00 -0.095069 -0.218906 Vib (Bot) 5 0.717306D+00 -0.144295 -0.332253 Vib (Bot) 6 0.463825D+00 -0.333646 -0.768248 Vib (V=0) 0.370191D+02 1.568426 3.611435 Vib (V=0) 1 0.269814D+01 0.431064 0.992562 Vib (V=0) 2 0.241619D+01 0.383131 0.882191 Vib (V=0) 3 0.204960D+01 0.311668 0.717643 Vib (V=0) 4 0.144628D+01 0.160253 0.368995 Vib (V=0) 5 0.137437D+01 0.138105 0.317998 Vib (V=0) 6 0.118201D+01 0.072620 0.167214 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623316D+08 7.794708 17.947979 Rotational 0.246945D+06 5.392600 12.416921 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004892 0.000000000 0.000015211 2 6 -0.000025858 -0.000000000 -0.000030447 3 6 0.000036935 0.000000000 0.000019681 4 6 -0.000024300 -0.000000000 -0.000011277 5 35 -0.000002254 0.000000000 -0.000013906 6 1 0.000003028 0.000008065 0.000011394 7 1 0.000003028 -0.000008065 0.000011394 8 1 0.000001043 -0.000007906 -0.000003800 9 1 0.000001043 0.000007906 -0.000003800 10 1 0.000002657 0.000009294 0.000004993 11 1 0.000002657 -0.000009294 0.000004993 12 1 -0.000011508 -0.000000000 -0.000003218 13 1 0.000004318 0.000006846 -0.000000609 14 1 0.000004318 -0.000006846 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036935 RMS 0.000011541 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036722 RMS 0.000007678 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 --- 0.00193 0.00246 0.00300 0.03330 0.03817 Eigenvalues --- 0.03855 0.03926 0.03991 0.04551 0.04569 Eigenvalues --- 0.05434 0.06830 0.07116 0.09656 0.11376 Eigenvalues --- 0.11903 0.12118 0.13385 0.14828 0.15468 Eigenvalues --- 0.15898 0.17122 0.18999 0.22505 0.27015 Eigenvalues --- 0.28873 0.30124 0.32044 0.32643 0.32978 Eigenvalues --- 0.33100 0.33212 0.33674 0.34153 0.34180 Eigenvalues --- 0.34796 Angle between quadratic step and forces= 39.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015034 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.72D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89077 -0.00001 0.00000 -0.00005 -0.00005 2.89072 R2 2.06385 0.00001 0.00000 0.00003 0.00003 2.06389 R3 2.06572 0.00001 0.00000 0.00002 0.00002 2.06574 R4 2.06572 0.00001 0.00000 0.00002 0.00002 2.06574 R5 2.90122 0.00002 0.00000 0.00011 0.00011 2.90133 R6 2.06999 0.00001 0.00000 0.00002 0.00002 2.07001 R7 2.06999 0.00001 0.00000 0.00002 0.00002 2.07001 R8 2.86389 -0.00000 0.00000 -0.00002 -0.00002 2.86387 R9 2.06663 0.00001 0.00000 0.00002 0.00002 2.06664 R10 2.06663 0.00001 0.00000 0.00002 0.00002 2.06664 R11 3.75780 -0.00001 0.00000 0.00005 0.00005 3.75785 R12 2.05442 0.00001 0.00000 0.00002 0.00002 2.05444 R13 2.05442 0.00001 0.00000 0.00002 0.00002 2.05444 A1 1.94075 0.00000 0.00000 0.00002 0.00002 1.94078 A2 1.94041 -0.00000 0.00000 -0.00002 -0.00002 1.94039 A3 1.94041 -0.00000 0.00000 -0.00002 -0.00002 1.94039 A4 1.88042 0.00000 0.00000 0.00001 0.00001 1.88043 A5 1.88042 0.00000 0.00000 0.00001 0.00001 1.88043 A6 1.87859 0.00000 0.00000 0.00000 0.00000 1.87860 A7 1.96459 -0.00000 0.00000 -0.00005 -0.00005 1.96454 A8 1.91094 0.00000 0.00000 0.00005 0.00005 1.91100 A9 1.91094 0.00000 0.00000 0.00005 0.00005 1.91100 A10 1.90982 -0.00000 0.00000 -0.00006 -0.00006 1.90976 A11 1.90982 -0.00000 0.00000 -0.00006 -0.00006 1.90976 A12 1.85447 0.00000 0.00000 0.00007 0.00007 1.85454 A13 1.94646 0.00001 0.00000 0.00006 0.00006 1.94652 A14 1.91507 -0.00000 0.00000 -0.00004 -0.00004 1.91502 A15 1.91507 -0.00000 0.00000 -0.00004 -0.00004 1.91502 A16 1.91148 -0.00000 0.00000 -0.00000 -0.00000 1.91148 A17 1.91148 -0.00000 0.00000 -0.00000 -0.00000 1.91148 A18 1.86238 0.00000 0.00000 0.00003 0.00003 1.86242 A19 1.95586 -0.00004 0.00000 -0.00024 -0.00024 1.95562 A20 1.96504 0.00002 0.00000 0.00014 0.00014 1.96518 A21 1.96504 0.00002 0.00000 0.00014 0.00014 1.96518 A22 1.82809 0.00001 0.00000 -0.00005 -0.00005 1.82804 A23 1.82809 0.00001 0.00000 -0.00005 -0.00005 1.82804 A24 1.91206 -0.00001 0.00000 0.00005 0.00005 1.91211 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01330 -0.00000 0.00000 -0.00007 -0.00007 -1.01338 D3 1.01330 0.00000 0.00000 0.00007 0.00007 1.01338 D4 -1.04635 0.00000 0.00000 0.00001 0.00001 -1.04634 D5 1.08194 -0.00000 0.00000 -0.00006 -0.00006 1.08188 D6 3.10855 0.00000 0.00000 0.00009 0.00009 3.10863 D7 1.04635 -0.00000 0.00000 -0.00001 -0.00001 1.04634 D8 -3.10855 -0.00000 0.00000 -0.00009 -0.00009 -3.10863 D9 -1.08194 0.00000 0.00000 0.00006 0.00006 -1.08188 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02045 0.00000 0.00000 0.00000 0.00000 -1.02045 D12 1.02045 -0.00000 0.00000 -0.00000 -0.00000 1.02045 D13 1.01267 -0.00000 0.00000 0.00001 0.00001 1.01268 D14 3.13381 0.00000 0.00000 0.00001 0.00001 3.13382 D15 -1.10847 -0.00000 0.00000 0.00000 0.00000 -1.10847 D16 -1.01267 0.00000 0.00000 -0.00001 -0.00001 -1.01268 D17 1.10847 0.00000 0.00000 -0.00000 -0.00000 1.10847 D18 -3.13381 -0.00000 0.00000 -0.00001 -0.00001 -3.13382 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08603 -0.00001 0.00000 -0.00014 -0.00014 -1.08617 D21 1.08603 0.00001 0.00000 0.00014 0.00014 1.08617 D22 1.01838 0.00000 0.00000 0.00002 0.00002 1.01840 D23 3.07394 -0.00001 0.00000 -0.00012 -0.00012 3.07382 D24 -1.03719 0.00001 0.00000 0.00016 0.00016 -1.03703 D25 -1.01838 -0.00000 0.00000 -0.00002 -0.00002 -1.01840 D26 1.03719 -0.00001 0.00000 -0.00016 -0.00016 1.03703 D27 -3.07394 0.00001 0.00000 0.00012 0.00012 -3.07382 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.310142D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0954 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5155 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0936 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0936 -DE/DX = 0.0 ! ! R11 R(4,5) 1.9885 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.197 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1776 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1776 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.7403 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.7403 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6355 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5625 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.4889 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.4889 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.4247 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.4247 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.2535 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5239 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.7252 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.7252 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5198 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.5198 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.7067 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.0627 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.5888 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.5888 -DE/DX = 0.0 ! ! A22 A(5,4,6) 104.7419 -DE/DX = 0.0 ! ! A23 A(5,4,7) 104.7419 -DE/DX = 0.0 ! ! A24 A(6,4,7) 109.553 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -58.0579 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 58.0579 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -59.9514 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 61.9906 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.1065 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.9514 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.1065 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -61.9906 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -58.4677 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 58.4677 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 58.0216 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 179.5539 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -63.5107 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -58.0216 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 63.5107 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -179.5539 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -62.225 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 62.225 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 58.3487 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 176.1237 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -59.4263 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -58.3487 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 59.4263 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -176.1237 -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 0.984888D+00 0.250334D+01 0.835023D+01 x -0.842927D+00 -0.214251D+01 -0.714663D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.509390D+00 -0.129474D+01 -0.431879D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.727986D+02 0.107876D+02 0.120029D+02 aniso 0.328599D+02 0.486933D+01 0.541786D+01 xx 0.793881D+02 0.117641D+02 0.130893D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.595480D+02 0.882411D+01 0.981814D+01 zx 0.151076D+02 0.223871D+01 0.249090D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.794597D+02 0.117747D+02 0.131011D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00606180 -0.00000000 -0.00292148 6 -2.47682625 -0.00000000 -1.50354267 6 -2.03749007 -0.00000000 -4.37130169 6 -4.51182989 -0.00000000 -5.81335449 35 -3.97773728 -0.00000000 -9.53300922 1 -5.63870227 -1.67827449 -5.44701910 1 -5.63870227 1.67827449 -5.44701910 1 -0.92621621 1.65811937 -4.90669875 1 -0.92621621 -1.65811937 -4.90669875 1 -3.60301909 -1.65592221 -0.97963072 1 -3.60301909 1.65592221 -0.97963072 1 -0.36712068 -0.00000000 2.02910196 1 1.13246178 -1.66732916 -0.43991408 1 1.13246178 1.66732916 -0.43991408 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.984888D+00 0.250334D+01 0.835023D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.984888D+00 0.250334D+01 0.835023D+01 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 0.727986D+02 0.107876D+02 0.120029D+02 aniso 0.328599D+02 0.486933D+01 0.541786D+01 xx 0.660656D+02 0.978991D+01 0.108927D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.595480D+02 0.882411D+01 0.981814D+01 zx 0.705666D+01 0.104569D+01 0.116349D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.927822D+02 0.137489D+02 0.152977D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H9Br1\BESSELMAN\24-De c-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C4H9Br n-butyl bromide\\0,1\C,-0.000335929,0.,0.0035449 921\C,0.0030659261,0.,1.5332698747\C,1.4221234796,0.,2.1191811117\C,1. 3980210331,0.,3.6344954878\Br,3.2288381636,0.,4.4106498053\H,0.9236891 332,0.8881046128,4.0445946528\H,0.9236891332,-0.8881046128,4.044594652 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Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 9 minutes 40.4 seconds. Elapsed time: 0 days 0 hours 9 minutes 41.9 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 24 13:33:59 2024.